diff --git a/groups/alkanes/butyl.cjson b/groups/alkanes/butyl.cjson index 4b5363d..5479909 100644 --- a/groups/alkanes/butyl.cjson +++ b/groups/alkanes/butyl.cjson @@ -2,150 +2,21 @@ "chemicalJson": 1, "atoms": { "coords": { - "3d": [ - 1.3495, - -1.2213, - -0.8412, - 0.5097, - -1.3821, - -1.5118, - -0.6892, - -0.5348, - -1.1012, - -1.2747, - -0.9366, - 0.2529, - -0.3299, - -0.6685, - 1.4186, - 0.8277, - -1.1227, - -2.519, - 0.2519, - -2.4391, - -1.4956, - -0.3951, - 0.5168, - -1.0677, - -1.4688, - -0.6354, - -1.8605, - -2.1993, - -0.376, - 0.4122, - -1.5321, - -1.9982, - 0.232, - 0.5622, - -1.2852, - 1.3478, - -0.0271, - 0.3766, - 1.4301, - -0.8217, - -0.893, - 2.3625 - ] + "3d": [1.3495, -1.2213, -0.8412, 0.5097, -1.3821, -1.5118, -0.6892, -0.5348, -1.1012, -1.2747, -0.9366, 0.2529, -0.3299, -0.6685, 1.4186, 0.8277, -1.1227, -2.519, 0.2519, -2.4391, -1.4956, -0.3951, 0.5168, -1.0677, -1.4688, -0.6354, -1.8605, -2.1993, -0.376, 0.4122, -1.5321, -1.9982, 0.232, 0.5622, -1.2852, 1.3478, -0.0271, 0.3766, 1.4301, -0.8217, -0.893, 2.3625] }, "elements": { - 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"order": [ - 1, - 1, - 1, - 1, - 1, - 1, - 1 - ] + "order": [1, 1, 1, 1, 1, 1, 1] }, "properties": { "name": "", diff --git a/groups/aromatics/anthracene.cjson b/groups/aromatics/anthracene.cjson index 5c8ff9c..72d8fdb 100644 --- a/groups/aromatics/anthracene.cjson +++ b/groups/aromatics/anthracene.cjson @@ -2,249 +2,21 @@ "chemicalJson": 1, "atoms": { "coords": { - "3d": [ - -0.7183, - -3.3582, - 2.0447, - -0.4231, - -2.4314, - 1.5736, - -0.9419, - -1.2141, - 2.064, - -0.5869, - -0.0324, - 1.4897, - 0.3082, - 0.004, - 0.3902, - 0.6885, - 1.1979, - -0.2166, - 1.5682, - 1.2196, - -1.2954, - 1.9636, - 2.4288, - -1.9225, - 2.8252, - 2.421, - -2.9758, - 3.3441, - 1.2034, - -3.4663, - 2.9892, - 0.0218, - -2.8919, - 2.0939, - -0.0142, - -1.7924, - 1.7136, - -1.208, - -1.1856, - 0.834, - -1.2298, - -0.1068, - 0.4386, - -2.4389, - 0.5202, - -1.6243, - -1.2332, - 2.9013, - -0.9813, - 0.9029, - 1.8613, - 0.291, - 2.131, - 0.1591, - 1.5632, - 3.3583, - -1.5429, - 3.1218, - 3.3462, - -3.4483, - 4.0265, - 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"number": [ - 0, - 6, - 7, - 6, - 1, - 1, - 1, - 1 - ] + "number": [0, 6, 7, 6, 1, 1, 1, 1] }, - "formalCharges": [ - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0 - ] + "formalCharges": [0, 0, 0, 0, 0, 0, 0, 0] }, "partialCharges": { - "Gasteiger": [ - 0.0, - 0.0, - 0.0, - 0.0, - 0.0, - 0.0, - 0.0, - 0.0 - ] + "Gasteiger": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] }, "bonds": { "connections": { - "index": [ - 0, - 1, - 1, - 2, - 2, - 3, - 1, - 4, - 3, - 5, - 3, - 6, - 3, - 7 - ] + "index": [0, 1, 1, 2, 2, 3, 1, 4, 3, 5, 3, 6, 3, 7] }, - "order": [ - 1, - 2, - 1, - 1, - 1, - 1, - 1 - ] + "order": [1, 2, 1, 1, 1, 1, 1] }, "properties": { "name": "", diff --git a/groups/nitrogen/iminocarbamate.cjson b/groups/nitrogen/iminocarbamate.cjson index 197e39c..e60d0bc 100644 --- a/groups/nitrogen/iminocarbamate.cjson +++ b/groups/nitrogen/iminocarbamate.cjson @@ -2,177 +2,21 @@ "chemicalJson": 1, "atoms": { "coords": { - "3d": [ - -1.2238, - -1.2636, - -1.5858, - -0.3822, - -1.335, - -1.1164, - -0.0805, - 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"3d": [ - 0.1968, - 1.1637, - -1.1698, - 0.1783, - 0.1706, - -1.1726, - 0.8942, - -0.7061, - -1.5422, - 1.4363, - -1.6852, - -1.8239 - ] + "3d": [0.1968, 1.1637, -1.1698, 0.1783, 0.1706, -1.1726, 0.8942, -0.7061, -1.5422, 1.4363, -1.6852, -1.8239] }, "elements": { - "number": [ - 0, - 7, - 6, - 8 - ] + "number": [0, 7, 6, 8] }, - "formalCharges": [ - 0, - 0, - 0, - 0 - ] + "formalCharges": [0, 0, 0, 0] }, "partialCharges": { - "Gasteiger": [ - 0.0, - 0.0, - 0.0, - 0.0 - ] + "Gasteiger": [0.0, 0.0, 0.0, 0.0] }, "bonds": { "connections": { - "index": [ - 0, - 1, - 1, - 2, - 2, - 3 - ] + "index": [0, 1, 1, 2, 2, 3] }, - "order": [ - 1, - 2, - 2 - ] + "order": [1, 2, 2] }, "properties": { "name": "", diff --git a/groups/nitrogen/isocyano.cjson b/groups/nitrogen/isocyano.cjson index 5d82d55..ae083b9 100644 --- a/groups/nitrogen/isocyano.cjson +++ b/groups/nitrogen/isocyano.cjson @@ -2,51 +2,21 @@ "chemicalJson": 1, "atoms": { "coords": { - "3d": [ - -0.2324, - -0.0622, - 5.0485, - 0.1909, - 0.5298, - 4.366, - 0.692, - 1.2239, - 3.5855 - ] + "3d": [-0.2324, -0.0622, 5.0485, 0.1909, 0.5298, 4.366, 0.692, 1.2239, 3.5855] }, "elements": { - "number": [ - 0, - 7, - 6 - ] + "number": [0, 7, 6] }, - "formalCharges": [ - 0, - 1, - -1 - ] + "formalCharges": [0, 1, -1] }, "partialCharges": { - "Gasteiger": [ - 0.0, - 1.0, - -1.0 - ] + "Gasteiger": [0.0, 1.0, -1.0] }, "bonds": { "connections": { - "index": [ - 0, - 1, - 1, - 2 - ] + "index": [0, 1, 1, 2] }, - "order": [ - 1, - 3 - ] + "order": [1, 3] }, "properties": { "name": "", diff --git a/groups/nitrogen/nitrate.cjson b/groups/nitrogen/nitrate.cjson index df56bfe..c1dcdd4 100644 --- a/groups/nitrogen/nitrate.cjson +++ b/groups/nitrogen/nitrate.cjson @@ -2,69 +2,21 @@ "chemicalJson": 1, "atoms": { "coords": { - "3d": [ - -1.8057, - 0.9799, - 0.6597, - -1.9214, - 0.0654, - 0.9713, - -0.7393, - -0.4318, - 1.51, - 0.18, - 0.3161, - 1.489, - -0.8162, - -1.533, - 1.9121 - ] + "3d": [-1.8057, 0.9799, 0.6597, -1.9214, 0.0654, 0.9713, -0.7393, -0.4318, 1.51, 0.18, 0.3161, 1.489, -0.8162, -1.533, 1.9121] }, "elements": { - "number": [ - 0, - 8, - 7, - 8, - 8 - ] + "number": [0, 8, 7, 8, 8] }, - "formalCharges": [ - 0, - 0, - 1, - 0, - -1 - ] + "formalCharges": [0, 0, 1, 0, -1] }, "partialCharges": { - "Gasteiger": [ - 0.0, - 0.0, - 1.0, - 0.0, - -1.0 - ] + "Gasteiger": [0.0, 0.0, 1.0, 0.0, -1.0] }, "bonds": { "connections": { - "index": [ - 0, - 1, - 1, - 2, - 2, - 3, - 2, - 4 - ] + "index": [0, 1, 1, 2, 2, 3, 2, 4] }, - "order": [ - 1, - 1, - 2, - 1 - ] + "order": [1, 1, 2, 1] }, "properties": { "name": "", diff --git a/groups/nitrogen/nitrile.cjson b/groups/nitrogen/nitrile.cjson index 37325e8..a4dac5a 100644 --- a/groups/nitrogen/nitrile.cjson +++ b/groups/nitrogen/nitrile.cjson @@ -2,51 +2,21 @@ "chemicalJson": 1, "atoms": { "coords": { - "3d": [ - 1.4585, - 2.4514, - -0.8813, - 1.0397, - 1.5528, - -0.5113, - 0.5905, - 0.5853, - -0.1158 - ] + "3d": [1.4585, 2.4514, -0.8813, 1.0397, 1.5528, -0.5113, 0.5905, 0.5853, -0.1158] }, "elements": { - "number": [ - 0, - 6, - 7 - ] + "number": [0, 6, 7] }, - "formalCharges": [ - 0, - 0, - 0 - ] + "formalCharges": [0, 0, 0] }, "partialCharges": { - "Gasteiger": [ - 0.0, - 0.0, - 0.0 - ] + "Gasteiger": [0.0, 0.0, 0.0] }, "bonds": { "connections": { - "index": [ - 0, - 1, - 1, - 2 - ] + "index": [0, 1, 1, 2] }, - "order": [ - 1, - 3 - ] + "order": [1, 3] }, "properties": { "name": "", diff --git a/groups/nitrogen/nitrite.cjson b/groups/nitrogen/nitrite.cjson index 245f8d7..119b1d1 100644 --- a/groups/nitrogen/nitrite.cjson +++ b/groups/nitrogen/nitrite.cjson @@ -2,60 +2,21 @@ "chemicalJson": 1, "atoms": { "coords": { - "3d": [ - 1.3271, - 1.1191, - 2.399, - 0.5189, - 1.0356, - 1.8723, - -0.5432, - 1.3952, - 2.6971, - -1.5968, - 1.335, - 2.1665 - ] + "3d": [1.3271, 1.1191, 2.399, 0.5189, 1.0356, 1.8723, -0.5432, 1.3952, 2.6971, -1.5968, 1.335, 2.1665] }, "elements": { - "number": [ - 0, - 8, - 7, - 8 - ] + "number": [0, 8, 7, 8] }, - "formalCharges": [ - 0, - 0, - 0, - 0 - ] + "formalCharges": [0, 0, 0, 0] }, "partialCharges": { - "Gasteiger": [ - 0.0, - 0.0, - 0.0, - 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"index": [ - 0, - 1, - 1, - 2, - 1, - 3 - ] + "index": [0, 1, 1, 2, 1, 3] }, - "order": [ - 1, - 2, - 1 - ] + "order": [1, 2, 1] }, "properties": { "name": "", diff --git a/groups/nitrogen/nitrosamine.cjson b/groups/nitrogen/nitrosamine.cjson index a3db8d9..bcc81fb 100644 --- a/groups/nitrogen/nitrosamine.cjson +++ b/groups/nitrogen/nitrosamine.cjson @@ -2,96 +2,21 @@ "chemicalJson": 1, "atoms": { "coords": { - "3d": [ - -1.8256, - 0.6282, - 0.2452, - -1.4019, - 0.2572, - 0.9039, - -2.0272, - -0.7939, - 1.5122, - -1.3171, - -1.6188, - 2.1488, - -0.1472, - 0.7602, - 1.2712, - -0.1375, - 1.1186, - 2.3378, - 0.6195, - -0.0602, - 1.1944, - 0.2332, - 1.5969, - 0.6602 - ] + "3d": [-1.8256, 0.6282, 0.2452, -1.4019, 0.2572, 0.9039, -2.0272, -0.7939, 1.5122, -1.3171, -1.6188, 2.1488, -0.1472, 0.7602, 1.2712, -0.1375, 1.1186, 2.3378, 0.6195, -0.0602, 1.1944, 0.2332, 1.5969, 0.6602] }, "elements": { - "number": [ - 0, - 7, - 7, - 8, - 6, - 1, - 1, - 1 - ] + "number": [0, 7, 7, 8, 6, 1, 1, 1] }, - "formalCharges": [ - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0 - ] + "formalCharges": [0, 0, 0, 0, 0, 0, 0, 0] }, "partialCharges": { - "Gasteiger": [ - 0.0, - 0.0, - 0.0, - 0.0, - 0.0, - 0.0, - 0.0, - 0.0 - ] + "Gasteiger": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] }, "bonds": { "connections": { - "index": [ - 0, - 1, - 1, - 2, - 2, - 3, - 1, - 4, - 4, - 5, - 4, - 6, - 4, - 7 - ] + "index": [0, 1, 1, 2, 2, 3, 1, 4, 4, 5, 4, 6, 4, 7] }, - "order": [ - 1, - 1, - 2, - 1, - 1, - 1, - 1 - ] + "order": [1, 1, 2, 1, 1, 1, 1] }, "properties": { "name": "", diff --git a/groups/nitrogen/nitroso.cjson b/groups/nitrogen/nitroso.cjson index 0b066dd..a10ad87 100644 --- a/groups/nitrogen/nitroso.cjson +++ b/groups/nitrogen/nitroso.cjson @@ -2,51 +2,21 @@ "chemicalJson": 1, "atoms": { "coords": { - "3d": [ - -1.844, - -0.3097, - 0.7393, - -2.7527, - -0.1197, - 0.224, - -2.6496, - 0.7745, - -0.5712 - ] + "3d": [-1.844, -0.3097, 0.7393, -2.7527, -0.1197, 0.224, -2.6496, 0.7745, -0.5712] }, "elements": { - "number": [ - 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"order": [ - 1, - 2, - 1, - 1, - 1, - 1, - 1 - ] + "order": [1, 2, 1, 1, 1, 1, 1] }, "properties": { "name": "", diff --git a/groups/sulfur/tosyl.cjson b/groups/sulfur/tosyl.cjson index baee777..ebcb1c8 100644 --- a/groups/sulfur/tosyl.cjson +++ b/groups/sulfur/tosyl.cjson @@ -2,189 +2,21 @@ "chemicalJson": 1, "atoms": { "coords": { - "3d": [ - -3.4452, - 0.295, - -0.4753, - -2.4243, - 1.2452, - -0.2549, - -2.446, - 2.1077, - -1.398, - -2.6747, - 1.7858, - 1.0479, - -0.9478, - 0.2549, - -0.2478, - -0.2864, - 0.0241, - -1.437, - 0.8588, - -0.7523, - -1.4277, - 1.3393, - -1.2935, - -0.2383, - 2.5695, - -2.1457, - -0.2336, - 0.6516, - -1.0436, - 0.9467, - -0.4938, - -0.268, - 0.9463, - -0.6685, - 0.4684, - -2.3423, - 1.3899, - -0.9364, - -2.3498, - 2.2918, - -3.1947, - -0.3398, - 3.1138, - -2.0366, - 0.7011, - 3.2262, - -1.8863, - -1.06, - 1.0216, - -1.4553, - 1.8739, - -1.0339, - -0.0463, - 1.8531 - ] + "3d": [-3.4452, 0.295, -0.4753, -2.4243, 1.2452, -0.2549, -2.446, 2.1077, -1.398, -2.6747, 1.7858, 1.0479, -0.9478, 0.2549, -0.2478, -0.2864, 0.0241, -1.437, 0.8588, -0.7523, -1.4277, 1.3393, -1.2935, -0.2383, 2.5695, -2.1457, -0.2336, 0.6516, -1.0436, 0.9467, -0.4938, -0.268, 0.9463, -0.6685, 0.4684, -2.3423, 1.3899, -0.9364, -2.3498, 2.2918, -3.1947, -0.3398, 3.1138, -2.0366, 0.7011, 3.2262, -1.8863, -1.06, 1.0216, -1.4553, 1.8739, -1.0339, -0.0463, 1.8531] }, "elements": { - 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"order": [ - 1, - 2, - 2, - 1, - 2, - 1, - 2, - 1, - 1, - 2, - 1, - 1, - 1, - 1, - 1, - 1, - 1, - 1 - ] + "order": [1, 2, 2, 1, 2, 1, 2, 1, 1, 2, 1, 1, 1, 1, 1, 1, 1, 1] }, "properties": { "name": "", diff --git a/ligands/bidentate/8-hydroxyquinoline.cjson b/ligands/bidentate/8-hydroxyquinoline.cjson index cf2d7e8..b458550 100644 --- a/ligands/bidentate/8-hydroxyquinoline.cjson +++ b/ligands/bidentate/8-hydroxyquinoline.cjson @@ -1,173 +1,18 @@ { "atoms": { "coords": { - "3d": [ - -2.243857, - -1.082452, - 0.002559, - -0.928417, - -1.58144, - 0.002974, - 0.154252, - -0.690254, - 0.002929, - 1.571079, - -1.127819, - 0.003311, - 2.552979, - -0.200651, - 0.003181, - 2.208205, - 1.250767, - 0.002758, - 0.968057, - 1.608303, - 0.002414, - -0.096645, - 0.68307, - 0.002486, - -1.400273, - 1.188475, - 0.002098, - -2.482542, - 0.303151, - 0.002104, - -1.554551, - 2.533562, - 0.001703, - 0.106726, - 3.220713, - 0.001862, - -3.07914, - -1.770591, - 0.002566, - -0.758507, - -2.650749, - 0.003328, - 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"number": [ - 6, - 6, - 6, - 6, - 6, - 1, - 1, - 1, - 1, - 1, - 0, - 0 - ] + "number": [6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 0, 0] }, - "formalCharges": [ - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0 - ], - "labels": [ - "", - "", - "", - "", - "", - "", - "", - "", - "", - "", - "", - "" - ], - "layer": [ - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0 - ] + "formalCharges": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], + "labels": ["", "", "", "", "", "", "", "", "", "", "", ""], + "layer": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] }, "bonds": { "connections": { - "index": [ - 0, - 1, - 0, - 4, - 0, - 5, - 1, - 2, - 1, - 6, - 2, - 3, - 2, - 7, - 3, - 4, - 3, - 8, - 4, - 9, - 10, - 11 - ] + "index": [0, 1, 0, 4, 0, 5, 1, 2, 1, 6, 2, 3, 2, 7, 3, 4, 3, 8, 4, 9, 10, 11] }, - "order": [ - 2, - 1, - 1, - 1, - 1, - 2, - 1, - 1, - 1, - 1, - 1 - ] + "order": [2, 1, 1, 1, 1, 2, 1, 1, 1, 1, 1] }, "chemicalJson": 1, "layer": { "enable": { - "Ball and Stick": [ - true - ], - "Cartoons": [ - false - ], - "Labels": [ - false - ], - "Licorice": [ - false - ], - "Van der Waals": [ - false - ], - "Van der Waals (AO)": [ - false - ], - "Wireframe": [ - false - ] + "Ball and Stick": [true], + "Cartoons": [false], + "Labels": [false], + "Licorice": [false], + "Van der Waals": [false], + "Van der Waals (AO)": [false], + "Wireframe": [false] }, - "locked": [ - false, - false - ], + "locked": [false, false], "settings": { - "Ball and Stick": [ - "true true 0.300000 0.100000" - ] + "Ball and Stick": ["true true 0.300000 0.100000"] }, - "visible": [ - true, - true - ] + "visible": [true, true] }, "properties": { "totalCharge": 0, diff --git a/ligands/haptic/eta3-cyclopropyl.cjson b/ligands/haptic/eta3-cyclopropyl.cjson index 6836d17..a4e1ce6 100644 --- a/ligands/haptic/eta3-cyclopropyl.cjson +++ b/ligands/haptic/eta3-cyclopropyl.cjson @@ -1,156 +1,42 @@ { "atoms": { "coords": { - "3d": [ - 1.2825, - 0.3397, - 0.3469, - 2.4074, - 0.9327, - 0.8773, - 2.5072, - 0.1572, - -0.2572, - 0.2253, - 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"visible": [ - true - ] + "visible": [true] }, "properties": { "totalCharge": 1, diff --git a/ligands/haptic/eta3-indenyl.cjson b/ligands/haptic/eta3-indenyl.cjson index d36dfc4..98b9ca8 100644 --- a/ligands/haptic/eta3-indenyl.cjson +++ b/ligands/haptic/eta3-indenyl.cjson @@ -1,265 +1,44 @@ { "atoms": { "coords": { - "3d": [ - -1.6469, - 1.1671, - -0.0002, - -2.4713, - -0.0991, - -0.0001, - -1.6458, - -1.1311, - 0.0001, - -0.2401, - -0.6856, - 0.0002, - 0.9636, - -1.3943, - 0.0, - 2.1629, - -0.7126, - -0.0003, - 2.1811, - 0.6705, - -0.0, - 0.9922, - 1.3811, - 0.0002, - -0.2083, - 0.7106, - 0.0, - 1.0081, - 2.461, - 0.0008, - 3.124, - 1.1972, - 0.0004, - -3.55, - -0.1518, - 0.0001, - -1.9593, - -2.1646, - 0.0005, - 0.9553, - -2.4743, - 0.0005, - 3.0928, - -1.2619, - -0.0005, - -2.0069516588548506, - 2.1747025428645594, - -0.0003755454753456357, - -1.9213333333333331, - -0.02103333333333331, - -6.666666666666668e-05, - -1.9214916009612713, - -0.020772335204962578, - 1.9999333100411667 - 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"3d": [ - 1.0536, - -0.098, - -0.0209, - 2.9883, - -0.0088, - -0.0585, - 3.2638, - -0.8108, - -0.5699, - 3.2638, - -0.2015, - 0.8729 - ] + "3d": [1.0536, -0.098, -0.0209, 2.9883, -0.0088, -0.0585, 3.2638, -0.8108, -0.5699, 3.2638, -0.2015, 0.8729] }, "elements": { - "number": [ - 0, - 8, - 1, - 1 - ] + "number": [0, 8, 1, 1] }, - "formalCharges": [ - 0, - 0, - 0, - 0 - ] + "formalCharges": [0, 0, 0, 0] }, "partialCharges": { - "Gasteiger": [ - 0.0, - 0.0, - 0.0, - 0.0 - ] + "Gasteiger": [0.0, 0.0, 0.0, 0.0] }, "bonds": { "connections": { - "index": [ - 0, - 1, - 1, - 2, - 1, - 3 - ] + "index": [0, 1, 1, 2, 1, 3] }, - "order": [ - 1, - 1, - 1 - ] + "order": [1, 1, 1] }, "properties": { "name": "aqua", diff --git a/ligands/monodentate/azido.cjson b/ligands/monodentate/azido.cjson index f47003f..79a2c2b 100644 --- a/ligands/monodentate/azido.cjson +++ b/ligands/monodentate/azido.cjson @@ -2,60 +2,21 @@ "chemicalJson": 1, "atoms": { "coords": { - "3d": [ - 1.1689, - 0.0306, - 0.0681, - 3.1657, - 0.0316, - 0.0669, - 3.7754, - -0.6341, - 0.8835, - 4.3854, - -1.2995, - 1.7 - ] + "3d": [1.1689, 0.0306, 0.0681, 3.1657, 0.0316, 0.0669, 3.7754, -0.6341, 0.8835, 4.3854, -1.2995, 1.7] }, "elements": { - "number": [ - 0, - 7, - 7, - 7 - ] + "number": [0, 7, 7, 7] }, - "formalCharges": [ - 0, - 0, - 1, - -1 - ] + "formalCharges": [0, 0, 1, -1] }, "partialCharges": { - "Gasteiger": [ - 0.0, - 0.0, - 1.0, - -1.0 - ] + "Gasteiger": [0.0, 0.0, 1.0, -1.0] }, "bonds": { "connections": { - "index": [ - 0, - 1, - 1, - 2, - 2, - 3 - ] + "index": [0, 1, 1, 2, 2, 3] }, - "order": [ - 1, - 2, - 2 - ] + "order": [1, 2, 2] }, "properties": { "name": "azido", diff --git a/ligands/monodentate/bromido.cjson b/ligands/monodentate/bromido.cjson index a6f4c90..03cf989 100644 --- a/ligands/monodentate/bromido.cjson +++ b/ligands/monodentate/bromido.cjson @@ -1,36 +1,18 @@ { "atoms": { "coords": { - "3d": [ - 5.721327, - 0.041091, - -0.070695, - 3.362434, - 0.041091, - -0.070695 - ] + "3d": [5.721327, 0.041091, -0.070695, 3.362434, 0.041091, -0.070695] }, "elements": { - "number": [ - 35, - 0 - ] + "number": [35, 0] }, - "formalCharges": [ - -1, - 0 - ] + "formalCharges": [-1, 0] }, "bonds": { "connections": { - "index": [ - 1, - 0 - ] + "index": [1, 0] }, - "order": [ - 1 - ] + "order": [1] }, "chemicalJson": 1, "properties": { @@ -38,4 +20,4 @@ "totalCharge": -1, "totalSpinMultiplicity": 1 } -} +} \ No newline at end of file diff --git a/ligands/monodentate/carbonyl.cjson b/ligands/monodentate/carbonyl.cjson index 713f423..e04fb23 100644 --- a/ligands/monodentate/carbonyl.cjson +++ b/ligands/monodentate/carbonyl.cjson @@ -2,51 +2,21 @@ "chemicalJson": 1, "atoms": { "coords": { - "3d": [ - 1.089, - -0.0913, - 0.0374, - 3.1277, - -0.0913, - 0.0374, - 4.2558, - -0.0913, - 0.0374 - ] + "3d": [1.089, -0.0913, 0.0374, 3.1277, -0.0913, 0.0374, 4.2558, -0.0913, 0.0374] }, "elements": { - "number": [ - 0, - 6, - 8 - ] + "number": [0, 6, 8] }, - "formalCharges": [ - 0, - 0, - 0 - ] + "formalCharges": [0, 0, 0] }, "partialCharges": { - "Gasteiger": [ - 0.0, - 0.0, - 0.0 - ] + "Gasteiger": [0.0, 0.0, 0.0] }, "bonds": { "connections": { - "index": [ - 0, - 1, - 1, - 2 - ] + "index": [0, 1, 1, 2] }, - "order": [ - 1, - 3 - ] + "order": [1, 3] }, "properties": { "name": "carbonyl", diff --git a/ligands/monodentate/chlorido.cjson b/ligands/monodentate/chlorido.cjson index 901f031..663684f 100644 --- a/ligands/monodentate/chlorido.cjson +++ b/ligands/monodentate/chlorido.cjson @@ -1,36 +1,18 @@ { "atoms": { "coords": { - "3d": [ - 5.485189, - 0.088312, - 0.013203, - 3.285018, - 0.088312, - 0.013203 - ] + "3d": [5.485189, 0.088312, 0.013203, 3.285018, 0.088312, 0.013203] }, "elements": { - "number": [ - 17, - 0 - ] + "number": [17, 0] }, - "formalCharges": [ - -1, - 0 - ] + "formalCharges": [-1, 0] }, "bonds": { "connections": { - "index": [ - 1, - 0 - ] + "index": [1, 0] }, - "order": [ - 1 - ] + "order": [1] }, "chemicalJson": 1, "properties": { @@ -38,4 +20,4 @@ "totalCharge": -1, "totalSpinMultiplicity": 1 } -} +} \ No newline at end of file diff --git a/ligands/monodentate/cyano.cjson b/ligands/monodentate/cyano.cjson index 2cd8a40..69359a4 100644 --- a/ligands/monodentate/cyano.cjson +++ b/ligands/monodentate/cyano.cjson @@ -2,51 +2,21 @@ "chemicalJson": 1, "atoms": { "coords": { - "3d": [ - 1.2042, - 0.0055, - 0.0077, - 3.2428, - 0.0055, - 0.0077, - 4.3999, - 0.0055, - 0.0077 - ] + "3d": [1.2042, 0.0055, 0.0077, 3.2428, 0.0055, 0.0077, 4.3999, 0.0055, 0.0077] }, "elements": { - "number": [ - 0, - 6, - 7 - ] + "number": [0, 6, 7] }, - "formalCharges": [ - 0, - 0, - 0 - ] + "formalCharges": [0, 0, 0] }, "partialCharges": { - "Gasteiger": [ - 0.0, - 0.0, - 0.0 - ] + "Gasteiger": [0.0, 0.0, 0.0] }, "bonds": { "connections": { - "index": [ - 0, - 1, - 1, - 2 - ] + "index": [0, 1, 1, 2] }, - "order": [ - 1, - 3 - ] + "order": [1, 3] }, "properties": { "name": "cyano", diff --git a/ligands/monodentate/diethylether.cjson b/ligands/monodentate/diethylether.cjson index 2bcab69..510d91b 100644 --- a/ligands/monodentate/diethylether.cjson +++ b/ligands/monodentate/diethylether.cjson @@ -1,148 +1,18 @@ { "atoms": { "coords": { - "3d": [ - 0.983738, - 0.039502, - 0.032131, - 2.501852, - -0.019238, - -0.061976, - 2.971473, - 1.091667, - -0.799289, - 2.0541279315948486, - 1.937638282775879, - -1.7144227027893066, - 4.384303, - 1.085395, - -0.803358, - 4.890922, - 2.256385, - -1.632217, - 0.609503, - -0.839229, - 0.599655, - 0.536271, - 0.029483, - -0.98509, - 0.667656, - 0.963386, - 0.559646, - 2.771642, - -0.967307, - -0.580683, - 2.915622, - -0.023014, - 0.972112, - 4.77346, - 0.149604, - -1.267135, - 4.783845, - 1.187138, - 0.23149, - 4.522819, - 2.171771, - -2.67653, - 6.001487, - 2.257585, - -1.639937, - 4.535589, - 3.214609, - -1.197744 - ] + "3d": [0.983738, 0.039502, 0.032131, 2.501852, -0.019238, -0.061976, 2.971473, 1.091667, -0.799289, 2.0541279315948486, 1.937638282775879, -1.7144227027893066, 4.384303, 1.085395, -0.803358, 4.890922, 2.256385, -1.632217, 0.609503, -0.839229, 0.599655, 0.536271, 0.029483, -0.98509, 0.667656, 0.963386, 0.559646, 2.771642, -0.967307, -0.580683, 2.915622, -0.023014, 0.972112, 4.77346, 0.149604, -1.267135, 4.783845, 1.187138, 0.23149, 4.522819, 2.171771, -2.67653, 6.001487, 2.257585, -1.639937, 4.535589, 3.214609, -1.197744] }, "elements": { - "number": [ - 6, - 6, - 8, - 0, - 6, - 6, - 1, - 1, - 1, - 1, - 1, - 1, - 1, - 1, - 1, - 1 - ] + "number": [6, 6, 8, 0, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1] }, - "formalCharges": [ - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0 - ] + "formalCharges": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] }, "bonds": { "connections": { - "index": [ - 0, - 1, - 1, - 2, - 2, - 3, - 2, - 4, - 4, - 5, - 0, - 6, - 0, - 7, - 0, - 8, - 1, - 9, - 1, - 10, - 4, - 11, - 4, - 12, - 5, - 13, - 5, - 14, - 5, - 15 - ] + "index": [0, 1, 1, 2, 2, 3, 2, 4, 4, 5, 0, 6, 0, 7, 0, 8, 1, 9, 1, 10, 4, 11, 4, 12, 5, 13, 5, 14, 5, 15] }, - "order": [ - 1, - 1, - 1, - 1, - 1, - 1, - 1, - 1, - 1, - 1, - 1, - 1, - 1, - 1, - 1 - ] + "order": [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1] }, "chemicalJson": 1, "properties": { @@ -150,4 +20,4 @@ "totalCharge": 0, "totalSpinMultiplicity": 1 } -} +} \ No newline at end of file diff --git a/ligands/monodentate/dimethylsulfide.cjson b/ligands/monodentate/dimethylsulfide.cjson index 450373b..b43c996 100644 --- a/ligands/monodentate/dimethylsulfide.cjson +++ b/ligands/monodentate/dimethylsulfide.cjson @@ -1,100 +1,18 @@ { "atoms": { "coords": { - "3d": [ - 0.884662, - 0.01374, - 0.152987, - 2.551804, - -0.503358, - -0.367586, - 3.139367, - -0.602223, - 1.355263, - 3.353910446166992, - -0.5537815093994141, - -2.0304293632507324, - 0.918608, - 0.983531, - 0.692282, - 0.37812, - -0.794351, - 0.72082, - 0.287374, - 0.191252, - -0.764758, - 2.979682, - 0.359464, - 1.885791, - 4.2391, - -0.744325, - 1.33511, - 2.691776, - -1.472972, - 1.878148 - ] + "3d": [0.884662, 0.01374, 0.152987, 2.551804, -0.503358, -0.367586, 3.139367, -0.602223, 1.355263, 3.353910446166992, -0.5537815093994141, -2.0304293632507324, 0.918608, 0.983531, 0.692282, 0.37812, -0.794351, 0.72082, 0.287374, 0.191252, -0.764758, 2.979682, 0.359464, 1.885791, 4.2391, -0.744325, 1.33511, 2.691776, -1.472972, 1.878148] }, "elements": { - "number": [ - 6, - 16, - 6, - 0, - 1, - 1, - 1, - 1, - 1, - 1 - ] + "number": [6, 16, 6, 0, 1, 1, 1, 1, 1, 1] }, - "formalCharges": [ - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0 - ] + "formalCharges": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0] }, "bonds": { "connections": { - "index": [ - 0, - 1, - 1, - 2, - 1, - 3, - 0, - 4, - 0, - 5, - 0, - 6, - 2, - 7, - 2, - 8, - 2, - 9 - ] + "index": [0, 1, 1, 2, 1, 3, 0, 4, 0, 5, 0, 6, 2, 7, 2, 8, 2, 9] }, - "order": [ - 1, - 1, - 1, - 1, - 1, - 1, - 1, - 1, - 1 - ] + "order": [1, 1, 1, 1, 1, 1, 1, 1, 1] }, "chemicalJson": 1, "properties": { @@ -102,4 +20,4 @@ "totalCharge": 0, "totalSpinMultiplicity": 1 } -} +} \ No newline at end of file diff --git a/ligands/monodentate/ethyl.cjson b/ligands/monodentate/ethyl.cjson index f3a9b2b..90f95e0 100644 --- a/ligands/monodentate/ethyl.cjson +++ b/ligands/monodentate/ethyl.cjson @@ -2,96 +2,21 @@ "chemicalJson": 1, "atoms": { "coords": { - "3d": [ - 0.9683, - 0.0534, - -0.0549, - 3.0576, - 0.0387, - -0.052, - 3.5709, - 1.4401, - -0.3266, - 3.4203, - -0.6568, - -0.838, - 3.4203, - -0.3089, - 0.9383, - 3.2026, - 1.7841, - -1.3154, - 4.6813, - 1.4429, - -0.3271, - 3.2026, - 2.1318, - 0.4594 - ] + "3d": [0.9683, 0.0534, -0.0549, 3.0576, 0.0387, -0.052, 3.5709, 1.4401, -0.3266, 3.4203, -0.6568, -0.838, 3.4203, -0.3089, 0.9383, 3.2026, 1.7841, -1.3154, 4.6813, 1.4429, -0.3271, 3.2026, 2.1318, 0.4594] }, "elements": { - "number": [ - 0, - 6, - 6, - 1, - 1, - 1, - 1, - 1 - ] + "number": [0, 6, 6, 1, 1, 1, 1, 1] }, - "formalCharges": [ - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0 - ] + "formalCharges": [0, 0, 0, 0, 0, 0, 0, 0] }, "partialCharges": { - "Gasteiger": [ - 0.0, - 0.0, - 0.0, - 0.0, - 0.0, - 0.0, - 0.0, - 0.0 - ] + "Gasteiger": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] }, "bonds": { "connections": { - "index": [ - 0, - 1, - 1, - 2, - 1, - 3, - 1, - 4, - 2, - 5, - 2, - 6, - 2, - 7 - ] + "index": [0, 1, 1, 2, 1, 3, 1, 4, 2, 5, 2, 6, 2, 7] }, - "order": [ - 1, - 1, - 1, - 1, - 1, - 1, - 1 - ] + "order": [1, 1, 1, 1, 1, 1, 1] }, "properties": { "name": "ethyl", diff --git a/ligands/monodentate/fluorido.cjson b/ligands/monodentate/fluorido.cjson index c5818c9..0a82f49 100644 --- a/ligands/monodentate/fluorido.cjson +++ b/ligands/monodentate/fluorido.cjson @@ -1,36 +1,18 @@ { "atoms": { "coords": { - "3d": [ - 4.546378, - -0.004551, - -0.091389, - 2.74966, - -0.004551, - -0.091389 - ] + "3d": [4.546378, -0.004551, -0.091389, 2.74966, -0.004551, -0.091389] }, "elements": { - "number": [ - 9, - 0 - ] + "number": [9, 0] }, - "formalCharges": [ - -1, - 0 - ] + "formalCharges": [-1, 0] }, "bonds": { "connections": { - "index": [ - 1, - 0 - ] + "index": [1, 0] }, - "order": [ - 1 - ] + "order": [1] }, "chemicalJson": 1, "properties": { @@ -38,4 +20,4 @@ "totalCharge": -1, "totalSpinMultiplicity": 1 } -} +} \ No newline at end of file diff --git a/ligands/monodentate/iodido.cjson b/ligands/monodentate/iodido.cjson index b7131cf..98f0fca 100644 --- a/ligands/monodentate/iodido.cjson +++ b/ligands/monodentate/iodido.cjson @@ -1,36 +1,18 @@ { "atoms": { "coords": { - "3d": [ - 6.210514, - 0.090968, - 0.015107, - 3.648687, - 0.090968, - 0.015107 - ] + "3d": [6.210514, 0.090968, 0.015107, 3.648687, 0.090968, 0.015107] }, "elements": { - "number": [ - 53, - 0 - ] + "number": [53, 0] }, - "formalCharges": [ - -1, - 0 - ] + "formalCharges": [-1, 0] }, "bonds": { "connections": { - "index": [ - 1, - 0 - ] + "index": [1, 0] }, - "order": [ - 1 - ] + "order": [1] }, "chemicalJson": 1, "properties": { @@ -38,4 +20,4 @@ "totalCharge": -1, "totalSpinMultiplicity": 1 } -} +} \ No newline at end of file diff --git a/ligands/monodentate/isocyano.cjson b/ligands/monodentate/isocyano.cjson index ace0f15..6b55d4d 100644 --- a/ligands/monodentate/isocyano.cjson +++ b/ligands/monodentate/isocyano.cjson @@ -2,51 +2,21 @@ "chemicalJson": 1, "atoms": { "coords": { - "3d": [ - 1.0633, - 0.0974, - 0.0447, - 3.0601, - 0.0913, - 0.0493, - 3.7046, - 0.9659, - -0.6282 - ] + "3d": [1.0633, 0.0974, 0.0447, 3.0601, 0.0913, 0.0493, 3.7046, 0.9659, -0.6282] }, "elements": { - "number": [ - 0, - 7, - 6 - ] + "number": [0, 7, 6] }, - "formalCharges": [ - 0, - 0, - 0 - ] + "formalCharges": [0, 0, 0] }, "partialCharges": { - "Gasteiger": [ - 0.0, - 0.0, - 0.0 - ] + "Gasteiger": [0.0, 0.0, 0.0] }, "bonds": { "connections": { - "index": [ - 0, - 1, - 1, - 2 - ] + "index": [0, 1, 1, 2] }, - "order": [ - 1, - 2 - ] + "order": [1, 2] }, "properties": { "name": "isocyano", diff --git a/ligands/monodentate/isopropyl.cjson b/ligands/monodentate/isopropyl.cjson index 6254f14..3fccc1c 100644 --- a/ligands/monodentate/isopropyl.cjson +++ b/ligands/monodentate/isopropyl.cjson @@ -2,123 +2,21 @@ "chemicalJson": 1, "atoms": { "coords": { - "3d": [ - 0.9846, - 0.0494, - -0.2094, - 2.8608, - -0.7946, - 0.1606, - 4.1822, - -0.8515, - -0.6677, - 4.1471, - 0.5458, - -1.3436, - 3.094, - 0.0024, - 0.9155, - 2.3122, - -1.1393, - -0.7477, - 4.1627, - -1.8603, - -0.1764, - 5.089, - -0.7591, - -0.0606, - 3.5918, - 0.5227, - -2.303, - 5.2019, - 0.867, - -1.5346, - 3.7175, - 1.3558, - -0.7258 - ] + "3d": [0.9846, 0.0494, -0.2094, 2.8608, -0.7946, 0.1606, 4.1822, -0.8515, -0.6677, 4.1471, 0.5458, -1.3436, 3.094, 0.0024, 0.9155, 2.3122, -1.1393, -0.7477, 4.1627, -1.8603, -0.1764, 5.089, -0.7591, -0.0606, 3.5918, 0.5227, -2.303, 5.2019, 0.867, -1.5346, 3.7175, 1.3558, -0.7258] }, "elements": { - "number": [ - 0, - 6, - 6, - 6, - 1, - 1, - 1, - 1, - 1, - 1, - 1 - ] + "number": [0, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1] }, - "formalCharges": [ - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0 - ] + "formalCharges": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] }, "partialCharges": { - "Gasteiger": [ - 0.0, - 0.0, - 0.0, - 0.0, - 0.0, - 0.0, - 0.0, - 0.0, - 0.0, - 0.0, - 0.0 - ] + "Gasteiger": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] }, "bonds": { "connections": { - "index": [ - 0, - 1, - 1, - 2, - 1, - 3, - 1, - 4, - 2, - 5, - 2, - 6, - 2, - 7, - 3, - 8, - 3, - 9, - 3, - 10 - ] + "index": [0, 1, 1, 2, 1, 3, 1, 4, 2, 5, 2, 6, 2, 7, 3, 8, 3, 9, 3, 10] }, - "order": [ - 1, - 1, - 1, - 1, - 1, - 1, - 1, - 1, - 1, - 1 - ] + "order": [1, 1, 1, 1, 1, 1, 1, 1, 1, 1] }, "properties": { "name": "isopropyl", diff --git a/ligands/monodentate/methyl.cjson b/ligands/monodentate/methyl.cjson index a19f43f..55c787e 100644 --- a/ligands/monodentate/methyl.cjson +++ b/ligands/monodentate/methyl.cjson @@ -2,69 +2,21 @@ "chemicalJson": 1, "atoms": { "coords": { - "3d": [ - 1.1178, - 0.0228, - -0.0627, - 3.2072, - 0.0228, - -0.0627, - 3.577, - -0.5427, - 0.8172, - 3.577, - 1.0675, - -0.0129, - 3.577, - -0.4565, - -0.9924 - ] + "3d": [1.1178, 0.0228, -0.0627, 3.2072, 0.0228, -0.0627, 3.577, -0.5427, 0.8172, 3.577, 1.0675, -0.0129, 3.577, -0.4565, -0.9924] }, "elements": { - "number": [ - 0, - 6, - 1, - 1, - 1 - ] + "number": [0, 6, 1, 1, 1] }, - "formalCharges": [ - 0, - 0, - 0, - 0, - 0 - ] + "formalCharges": [0, 0, 0, 0, 0] }, "partialCharges": { - "Gasteiger": [ - 0.0, - 0.0, - 0.0, - 0.0, - 0.0 - ] + "Gasteiger": [0.0, 0.0, 0.0, 0.0, 0.0] }, "bonds": { "connections": { - "index": [ - 0, - 1, - 1, - 2, - 1, - 3, - 1, - 4 - ] + "index": [0, 1, 1, 2, 1, 3, 1, 4] }, - "order": [ - 1, - 1, - 1, - 1 - ] + "order": [1, 1, 1, 1] }, "properties": { "name": "methyl", diff --git a/ligands/monodentate/nitro.cjson b/ligands/monodentate/nitro.cjson index e91061a..a15dc92 100644 --- a/ligands/monodentate/nitro.cjson +++ b/ligands/monodentate/nitro.cjson @@ -2,60 +2,21 @@ "chemicalJson": 1, "atoms": { "coords": { - "3d": [ - 1.147, - -0.0553, - -0.0648, - 3.1438, - -0.0539, - -0.0661, - 3.741, - -0.804, - 0.6431, - 3.8, - 0.7736, - -0.8486 - ] + "3d": [1.147, -0.0553, -0.0648, 3.1438, -0.0539, -0.0661, 3.741, -0.804, 0.6431, 3.8, 0.7736, -0.8486] }, "elements": { - "number": [ - 0, - 7, - 8, - 8 - ] + "number": [0, 7, 8, 8] }, - "formalCharges": [ - 0, - 1, - 0, - -1 - ] + "formalCharges": [0, 1, 0, -1] }, "partialCharges": { - 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1, - 1, - 2, - 1, - 2, - 1, - 2, - 1, - 1, - 1, - 1, - 1, - 1, - 1, - 1, - 1, - 1, - 1, - 1, - 1, - 1, - 1, - 2, - 1, - 1, - 1, - 1, - 1, - 1, - 1, - 1, - 1, - 1, - 1, - 1, - 1, - 1 - ] + "order": [1, 1, 2, 1, 1, 2, 1, 2, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 1, 2, 1, 2, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1] }, "chemicalJson": 1, "properties": { @@ -431,4 +20,4 @@ "totalCharge": -1, "totalSpinMultiplicity": 1 } -} +} \ No newline at end of file diff --git a/ligands/monodentate/t-butyl.cjson b/ligands/monodentate/t-butyl.cjson index 34d005b..652de40 100644 --- a/ligands/monodentate/t-butyl.cjson +++ b/ligands/monodentate/t-butyl.cjson @@ -2,150 +2,21 @@ "chemicalJson": 1, "atoms": { "coords": { - "3d": [ - 1.0249, - 0.0874, - -0.0047, - 3.1138, - 0.0866, - -0.0048, - 3.601, - 1.2326, - -0.8956, - 3.6008, - 0.2849, - 1.4333, - 3.6, - -1.2582, - -0.5518, - 3.2186, - 2.2011, - -0.5096, - 3.2189, - 1.0973, - -1.9294, - 4.7116, - 1.2674, - -0.9224, - 3.2192, - 1.2481, - 1.8329, - 4.7114, - 0.2902, - 1.4771, - 3.2178, - -0.5334, - 2.079, - 3.2175, - -1.4078, - -1.5835, - 3.2172, - -2.0857, - 0.0821, - 4.7106, - -1.2998, - -0.5686 - ] + "3d": [1.0249, 0.0874, -0.0047, 3.1138, 0.0866, -0.0048, 3.601, 1.2326, -0.8956, 3.6008, 0.2849, 1.4333, 3.6, -1.2582, -0.5518, 3.2186, 2.2011, -0.5096, 3.2189, 1.0973, -1.9294, 4.7116, 1.2674, -0.9224, 3.2192, 1.2481, 1.8329, 4.7114, 0.2902, 1.4771, 3.2178, -0.5334, 2.079, 3.2175, -1.4078, -1.5835, 3.2172, -2.0857, 0.0821, 4.7106, -1.2998, -0.5686] }, "elements": { - "number": [ - 0, - 6, - 6, - 6, - 6, - 1, - 1, - 1, - 1, - 1, - 1, - 1, - 1, - 1 - ] + "number": [0, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1] }, - "formalCharges": [ - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0 - ] + "formalCharges": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] }, "partialCharges": { - "Gasteiger": [ - 0.0, - 0.0, - 0.0, - 0.0, - 0.0, - 0.0, - 0.0, - 0.0, - 0.0, - 0.0, - 0.0, - 0.0, - 0.0, - 0.0 - ] + "Gasteiger": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] }, "bonds": { "connections": { - "index": [ - 0, - 1, - 1, - 2, - 1, - 3, - 1, - 4, - 2, - 5, - 2, - 6, - 2, - 7, - 3, - 8, - 3, - 9, - 3, - 10, - 4, - 11, - 4, - 12, - 4, - 13 - ] + "index": [0, 1, 1, 2, 1, 3, 1, 4, 2, 5, 2, 6, 2, 7, 3, 8, 3, 9, 3, 10, 4, 11, 4, 12, 4, 13] }, - "order": [ - 1, - 1, - 1, - 1, - 1, - 1, - 1, - 1, - 1, - 1, - 1, - 1, - 1 - ] + "order": [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1] }, "properties": { "name": "t-butyl", diff --git a/ligands/monodentate/tetrahydrofurane.cjson b/ligands/monodentate/tetrahydrofurane.cjson index 1f930d1..5399563 100644 --- a/ligands/monodentate/tetrahydrofurane.cjson +++ b/ligands/monodentate/tetrahydrofurane.cjson @@ -1,135 +1,18 @@ { "atoms": { "coords": { - "3d": [ - 1.6741560697555542, - -0.22968482971191406, - -0.6425442695617676, - 2.895397, - -0.006921, - 0.172195, - 3.622914, - -1.186845, - 0.4772, - 4.592777, - -0.848148, - 1.595044, - 4.961297, - 0.537002, - 1.17341, - 3.576466, - 1.049246, - 0.825204, - 4.185302, - -1.478778, - -0.438494, - 2.958679, - -2.029017, - 0.764139, - 5.440684, - -1.55762, - 1.702764, - 4.037286, - -0.792325, - 2.560415, - 5.575913, - 0.482723, - 0.245231, - 5.500677, - 1.137514, - 1.935989, - 3.630977, - 1.963425, - 0.197716, - 3.027747, - 1.28938, - 1.764591 - ] + "3d": [1.6741560697555542, -0.22968482971191406, -0.6425442695617676, 2.895397, -0.006921, 0.172195, 3.622914, -1.186845, 0.4772, 4.592777, -0.848148, 1.595044, 4.961297, 0.537002, 1.17341, 3.576466, 1.049246, 0.825204, 4.185302, -1.478778, -0.438494, 2.958679, -2.029017, 0.764139, 5.440684, -1.55762, 1.702764, 4.037286, -0.792325, 2.560415, 5.575913, 0.482723, 0.245231, 5.500677, 1.137514, 1.935989, 3.630977, 1.963425, 0.197716, 3.027747, 1.28938, 1.764591] }, "elements": { - "number": [ - 0, - 8, - 6, - 6, - 6, - 6, - 1, - 1, - 1, - 1, - 1, - 1, - 1, - 1 - ] + "number": [0, 8, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1] }, - "formalCharges": [ - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0 - ] + "formalCharges": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] }, "bonds": { "connections": { - "index": [ - 0, - 1, - 1, - 2, - 2, - 3, - 3, - 4, - 4, - 5, - 1, - 5, - 2, - 6, - 2, - 7, - 3, - 8, - 3, - 9, - 4, - 10, - 4, - 11, - 5, - 12, - 5, - 13 - ] + "index": [0, 1, 1, 2, 2, 3, 3, 4, 4, 5, 1, 5, 2, 6, 2, 7, 3, 8, 3, 9, 4, 10, 4, 11, 5, 12, 5, 13] }, - "order": [ - 1, - 1, - 1, - 1, - 1, - 1, - 1, - 1, - 1, - 1, - 1, - 1, - 1, - 1 - ] + "order": [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1] }, "chemicalJson": 1, "properties": { @@ -137,4 +20,4 @@ "totalCharge": 0, "totalSpinMultiplicity": 1 } -} +} \ No newline at end of file diff --git a/ligands/monodentate/thiocyanato-N.cjson b/ligands/monodentate/thiocyanato-N.cjson index 14e5e54..82fe2ea 100644 --- a/ligands/monodentate/thiocyanato-N.cjson +++ b/ligands/monodentate/thiocyanato-N.cjson @@ -2,60 +2,21 @@ "chemicalJson": 1, "atoms": { "coords": { - "3d": [ - 1.2044, - -0.0363, - 0.1277, - 3.201, - -0.0354, - 0.138, - 3.8241, - 0.0623, - 1.2254, - 4.5228, - 0.1717, - 2.4446 - ] + "3d": [1.2044, -0.0363, 0.1277, 3.201, -0.0354, 0.138, 3.8241, 0.0623, 1.2254, 4.5228, 0.1717, 2.4446] }, "elements": { - "number": [ - 0, - 7, - 6, - 16 - ] + "number": [0, 7, 6, 16] }, - "formalCharges": [ - 0, - 0, - 0, - 0 - ] + "formalCharges": [0, 0, 0, 0] }, "partialCharges": { - "Gasteiger": [ - 0.0, - 0.0, - 0.0, - 0.0 - ] + "Gasteiger": [0.0, 0.0, 0.0, 0.0] }, "bonds": { "connections": { - "index": [ - 0, - 1, - 1, - 2, - 2, - 3 - ] + "index": [0, 1, 1, 2, 2, 3] }, - "order": [ - 1, - 2, - 2 - ] + "order": [1, 2, 2] }, "properties": { "name": "thiocyanato-N", diff --git a/ligands/monodentate/thiocyano.cjson b/ligands/monodentate/thiocyano.cjson index 118996a..a997432 100644 --- a/ligands/monodentate/thiocyano.cjson +++ b/ligands/monodentate/thiocyano.cjson @@ -2,60 +2,21 @@ "chemicalJson": 1, "atoms": { "coords": { - "3d": [ - 1.3534, - -0.2721, - -0.1169, - 3.691, - 0.0687, - 0.0581, - 4.0396, - -1.4686, - -0.7314, - 4.2685, - -2.4776, - -1.2496 - ] + "3d": [1.3534, -0.2721, -0.1169, 3.691, 0.0687, 0.0581, 4.0396, -1.4686, -0.7314, 4.2685, -2.4776, -1.2496] }, "elements": { - "number": [ - 0, - 16, - 6, - 7 - ] + "number": [0, 16, 6, 7] }, - "formalCharges": [ - 0, - 0, - 0, - 0 - ] + "formalCharges": [0, 0, 0, 0] }, "partialCharges": { - "Gasteiger": [ - 0.0, - 0.0, - 0.0, - 0.0 - ] + "Gasteiger": [0.0, 0.0, 0.0, 0.0] }, "bonds": { "connections": { - "index": [ - 0, - 1, - 1, - 2, - 2, - 3 - ] + "index": [0, 1, 1, 2, 2, 3] }, - "order": [ - 1, - 1, - 3 - ] + "order": [1, 1, 3] }, "properties": { "name": "thiocyano", diff --git a/ligands/monodentate/thiol.cjson b/ligands/monodentate/thiol.cjson index 6e75b4d..87a6de2 100644 --- a/ligands/monodentate/thiol.cjson +++ b/ligands/monodentate/thiol.cjson @@ -2,51 +2,21 @@ "chemicalJson": 1, "atoms": { "coords": { - "3d": [ - 1.1103, - 0.0215, - 0.2093, - 3.4648, - -0.0902, - -0.0247, - 3.6702, - 0.5099, - 1.2317 - ] + "3d": [1.1103, 0.0215, 0.2093, 3.4648, -0.0902, -0.0247, 3.6702, 0.5099, 1.2317] }, "elements": { - "number": [ - 0, - 16, - 1 - ] + "number": [0, 16, 1] }, - "formalCharges": [ - 0, - 0, - 0 - ] + "formalCharges": [0, 0, 0] }, "partialCharges": { - "Gasteiger": [ - 0.0, - 0.0, - 0.0 - ] + "Gasteiger": [0.0, 0.0, 0.0] }, "bonds": { "connections": { - "index": [ - 0, - 1, - 1, - 2 - ] + "index": [0, 1, 1, 2] }, - "order": [ - 1, - 1 - ] + "order": [1, 1] }, "properties": { "name": "thiol", diff --git a/ligands/monodentate/trimethylammonium.cjson b/ligands/monodentate/trimethylammonium.cjson index 5c9dc10..5fa3ff7 100644 --- a/ligands/monodentate/trimethylammonium.cjson +++ b/ligands/monodentate/trimethylammonium.cjson @@ -2,150 +2,21 @@ "chemicalJson": 1, "atoms": { "coords": { - "3d": [ - 1.1761, - -0.009, - -0.0801, - 3.1873, - -0.0095, - -0.08, - 3.6439, - 1.0463, - 0.8345, - 3.6434, - -1.3295, - 0.3773, - 3.6437, - 0.2544, - -1.4518, - 3.2539, - 0.8606, - 1.8584, - 3.2541, - 2.0333, - 0.5044, - 4.7552, - 1.0903, - 0.8728, - 3.2533, - -1.537, - 1.397, - 4.7547, - -1.385, - 0.3966, - 3.2534, - -2.1233, - -0.2956, - 3.2541, - 1.2341, - -1.8028, - 3.2536, - -0.5249, - -2.1413, - 4.7551, - 0.2651, - -1.5092 - ] + "3d": [1.1761, -0.009, -0.0801, 3.1873, -0.0095, -0.08, 3.6439, 1.0463, 0.8345, 3.6434, -1.3295, 0.3773, 3.6437, 0.2544, -1.4518, 3.2539, 0.8606, 1.8584, 3.2541, 2.0333, 0.5044, 4.7552, 1.0903, 0.8728, 3.2533, -1.537, 1.397, 4.7547, -1.385, 0.3966, 3.2534, -2.1233, -0.2956, 3.2541, 1.2341, -1.8028, 3.2536, -0.5249, -2.1413, 4.7551, 0.2651, -1.5092] }, "elements": { - "number": [ - 0, - 7, - 6, - 6, - 6, - 1, - 1, - 1, - 1, - 1, - 1, - 1, - 1, - 1 - ] + "number": [0, 7, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1] }, - "formalCharges": [ - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0 - ] + "formalCharges": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] }, "partialCharges": { - "Gasteiger": [ - 0.0, - 0.0, - 0.0, - 0.0, - 0.0, - 0.0, - 0.0, - 0.0, - 0.0, - 0.0, - 0.0, - 0.0, - 0.0, - 0.0 - ] + "Gasteiger": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] }, "bonds": { "connections": { - "index": [ - 0, - 1, - 1, - 2, - 1, - 3, - 1, - 4, - 2, - 5, - 2, - 6, - 2, - 7, - 3, - 8, - 3, - 9, - 3, - 10, - 4, - 11, - 4, - 12, - 4, - 13 - ] + "index": [0, 1, 1, 2, 1, 3, 1, 4, 2, 5, 2, 6, 2, 7, 3, 8, 3, 9, 3, 10, 4, 11, 4, 12, 4, 13] }, - "order": [ - 1, - 1, - 1, - 1, - 1, - 1, - 1, - 1, - 1, - 1, - 1, - 1, - 1 - ] + "order": [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1] }, "properties": { "name": "trimethylammonium", diff --git a/ligands/monodentate/trimethylphosphine.cjson b/ligands/monodentate/trimethylphosphine.cjson index 0677d7a..1858a2a 100644 --- a/ligands/monodentate/trimethylphosphine.cjson +++ b/ligands/monodentate/trimethylphosphine.cjson @@ -2,150 +2,21 @@ "chemicalJson": 1, "atoms": { "coords": { - 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