# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 05:09:10 2020
#   Inital geometry file: a 54 line input string
#   Ligand name: N-[(1-methyl-1H-1,2,3-triazol-4-yl)methyl]ethanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCNCc1cn(C)nn1
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 K3S  K3S  N-[(1-methyl-1H-1,2,3-triazol-4-yl)methyl]ethanamine  ligand  22  10  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_K3S
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 K3S  N1   N  NR5   0  -0.243  -2.3995   0.2865   0.0775
 K3S  N3   N  N     0  -0.317  -0.8770  -1.1439   0.3865
 K3S  C4   C  CR15  0  -0.092  -1.3502   0.7490  -0.6210
 K3S  C5   C  CH3   0  -0.512  -3.6953   0.9001   0.2652
 K3S  N    N  NH1   0  -0.587   1.9811   0.0705   0.1373
 K3S  C    C  CH3   0  -0.674   4.3178   0.3642   0.8089
 K3S  C1   C  CH2   0  -0.270   3.3567   0.0661  -0.3276
 K3S  C3   C  CR5   0   0.150  -0.3664  -0.1852  -0.4175
 K3S  N2   N  N     0  -0.108  -2.0974  -0.8497   0.6785
 K3S  H1   H  HCR5  0   0.305  -1.3779   1.6637  -1.1888
 K3S  H2   H  HCH3  0   0.269  -3.6929   1.5364   1.1478
 K3S  H3   H  HCH3  0   0.268  -3.9372   1.4993  -0.6075
 K3S  H4   H  HCH3  0   0.273  -4.4433   0.1216   0.3821
 K3S  H5   H  HNH1  0   0.339   1.7718   0.9809   0.5315
 K3S  H7   H  HCH3  0   0.228   5.3490   0.3413   0.4562
 K3S  H8   H  HCH3  0   0.221   4.1369   1.3540   1.2325
 K3S  H9   H  HCH3  0   0.223   4.2161  -0.3690   1.6094
 K3S  H10  H  HCH2  0   0.218   3.5730  -0.9259  -0.7354
 K3S  H11  H  HCH2  0   0.191   3.5273   0.7787  -1.1501
 K3S  H12  H  HCH2  0   0.213   1.1089   0.5060  -1.7672
 K3S  H13  H  HCH2  0   0.240   1.2590  -1.1896  -1.3390
 K3S  C2   C  CH2   0  -0.333   1.0327  -0.2014  -0.9283

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 K3S  C5  N1   single    1.446  0.020  1.446
 K3S  C4  N1   aromatic  1.343  0.020  1.343
 K3S  C4  C3   aromatic  1.372  0.020  1.372
 K3S  N1  N2   aromatic  1.320  0.020  1.320
 K3S  C3  C2   single    1.490  0.020  1.490
 K3S  C3  N3   aromatic  1.351  0.020  1.351
 K3S  C2  N    single    1.452  0.020  1.452
 K3S  C   C1   single    1.518  0.020  1.518
 K3S  N2  N3   aromatic  1.289  0.020  1.289
 K3S  C1  N    single    1.452  0.020  1.452
 K3S  C4  H1   single    0.930  0.020  1.080
 K3S  C5  H2   single    0.970  0.020  1.090
 K3S  C5  H3   single    0.970  0.020  1.090
 K3S  C5  H4   single    0.970  0.020  1.090
 K3S  N   H5   single    0.890  0.020  1.040
 K3S  C   H7   single    0.970  0.020  1.090
 K3S  C   H8   single    0.970  0.020  1.090
 K3S  C   H9   single    0.970  0.020  1.090
 K3S  C1  H10  single    0.970  0.020  1.090
 K3S  C1  H11  single    0.970  0.020  1.090
 K3S  C2  H12  single    0.970  0.020  1.090
 K3S  C2  H13  single    0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 K3S  N2   N1  C5   120.74  3.000
 K3S  N2   N1  C4   110.76  3.000
 K3S  C5   N1  C4   128.44  3.000
 K3S  N2   N3  C3   109.31  3.000
 K3S  H1   C4  C3   132.46  3.000
 K3S  H1   C4  N1   123.15  3.000
 K3S  C3   C4  N1   104.40  3.000
 K3S  H4   C5  H3   109.19  3.000
 K3S  H4   C5  H2   109.47  3.000
 K3S  H3   C5  H2   109.25  3.000
 K3S  H4   C5  N1   109.09  3.000
 K3S  H3   C5  N1   109.24  3.000
 K3S  H2   C5  N1   110.58  3.000
 K3S  H5   N   C2   108.57  3.000
 K3S  H5   N   C1   108.83  3.000
 K3S  C2   N   C1   112.53  3.000
 K3S  H9   C   H8   108.02  3.000
 K3S  H9   C   H7   108.16  3.000
 K3S  H8   C   H7   107.54  3.000
 K3S  H9   C   C1   111.01  3.000
 K3S  H8   C   C1   111.32  3.000
 K3S  H7   C   C1   110.64  3.000
 K3S  H11  C1  H10  106.11  3.000
 K3S  H11  C1  C    109.51  3.000
 K3S  H10  C1  C    109.38  3.000
 K3S  H11  C1  N    112.57  3.000
 K3S  H10  C1  N    108.02  3.000
 K3S  C    C1  N    111.07  3.000
 K3S  C2   C3  C4   129.06  3.000
 K3S  C2   C3  N3   123.45  3.000
 K3S  C4   C3  N3   107.48  3.000
 K3S  N3   N2  N1   108.05  3.000
 K3S  H13  C2  H12  106.28  3.000
 K3S  H13  C2  C3   109.44  3.000
 K3S  H12  C2  C3   108.64  3.000
 K3S  H13  C2  N    108.03  3.000
 K3S  H12  C2  N    113.20  3.000
 K3S  C3   C2  N    111.09  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 K3S  CONST_01  N3  C3  C4  N1     0.00   0.0  0
 K3S  CONST_02  C3  N3  N2  N1     0.00   0.0  0
 K3S  CONST_03  C4  N1  N2  N3     0.00   0.0  0
 K3S  CONST_04  N2  N3  C3  C4     0.00   0.0  0
 K3S  CONST_05  N2  N1  C4  C3     0.00   0.0  0
 K3S  CONST_06  C2  C3  C4  N1   180.00   0.0  0
 K3S  CONST_07  C5  N1  N2  N3   180.00   0.0  0
 K3S  CONST_08  C3  C4  N1  C5   180.00   0.0  0
 K3S  CONST_09  N2  N3  C3  C2   180.00   0.0  0
 K3S  CONST_10  H1  C4  C3  N3   180.00   0.0  0
 K3S  Var_01    N   C2  C3  N3   -70.86  30.0  2
 K3S  Var_02    H2  C5  N1  C4   -90.03  30.0  2
 K3S  Var_03    C3  C2  N   C1  -179.83  30.0  1
 K3S  Var_04    C2  N   C1  C    179.55  30.0  3
 K3S  Var_05    H7  C   C1  N    178.97  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 K3S  plan-1  N1  0.020
 K3S  plan-1  N3  0.020
 K3S  plan-1  C4  0.020
 K3S  plan-1  C5  0.020
 K3S  plan-1  C3  0.020
 K3S  plan-1  N2  0.020
 K3S  plan-1  H1  0.020
 K3S  plan-1  C2  0.020

