diff --git a/groups/nitrogen/groups.smi b/groups/nitrogen/groups.smi index f05bb68..9acad67 100644 --- a/groups/nitrogen/groups.smi +++ b/groups/nitrogen/groups.smi @@ -23,3 +23,4 @@ C(=O)N amide N=C(C)N amidine N=C(N)N guanidine C(=O)N(C)O hydroxamic acid +N(N=O)C nitrosamine diff --git a/groups/nitrogen/nitrosamine.cjson b/groups/nitrogen/nitrosamine.cjson new file mode 100644 index 0000000..a3db8d9 --- /dev/null +++ b/groups/nitrogen/nitrosamine.cjson @@ -0,0 +1,102 @@ +{ + "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 + ] + }, + "elements": { + "number": [ + 0, + 7, + 7, + 8, + 6, + 1, + 1, + 1 + ] + }, + "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 + ] + }, + "bonds": { + "connections": { + "index": [ + 0, + 1, + 1, + 2, + 2, + 3, + 1, + 4, + 4, + 5, + 4, + 6, + 4, + 7 + ] + }, + "order": [ + 1, + 1, + 2, + 1, + 1, + 1, + 1 + ] + }, + "properties": { + "name": "", + "totalCharge": 0, + "totalSpinMultiplicity": 2, + "totalEnergy": 0.0 + } +} \ No newline at end of file diff --git a/groups/nitrogen/nitrosamine.png b/groups/nitrogen/nitrosamine.png new file mode 100644 index 0000000..3329487 Binary files /dev/null and b/groups/nitrogen/nitrosamine.png differ