# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 13:01:07 2021
#   Inital geometry file: a 59 line input string
#   Ligand name: 3,3-bis(sulfanyl)-~{N}-(1~{H}-1,2,3-triazol-4-ylmethyl)propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: SC(S)CC(=O)NCc1c[nH]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
 LWZ  LWZ  3,3-bis(sulfanyl)-~{N}-(1~{H}-1,2,3-triazol-4-ylmethyl)propanamide  ligand  23  13  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_LWZ
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
 LWZ  N11  N  NR15  0  -0.397  26.8018  11.7726  19.0370
 LWZ  S01  S  S2    0  -0.177  25.0731   9.2696  22.5490
 LWZ  C02  C  CH1   0  -0.517  24.6008   8.3775  21.0313
 LWZ  S03  S  S2    0  -0.173  25.0988   6.6427  21.2394
 LWZ  C04  C  CH2   0  -0.554  23.0966   8.3823  20.7665
 LWZ  C05  C  C     0   0.513  22.4864   9.7715  20.7245
 LWZ  O06  O  O     0  -0.474  21.7461  10.1604  21.6134
 LWZ  N07  N  NH1   0  -0.612  22.7901  10.5601  19.6717
 LWZ  C08  C  CH2   0  -0.367  23.5815  10.2386  18.5089
 LWZ  C09  C  CR5   0   0.140  24.9856  10.7467  18.6005
 LWZ  C10  C  CR15  0  -0.082  25.5084  11.7385  19.3915
 LWZ  N12  N  N     0  -0.087  27.0780  10.8841  18.1075
 LWZ  N13  N  N     0  -0.317  25.9849  10.2568  17.8344
 LWZ  H1   H  HNR5  0   0.440  27.5305  12.3727  19.3958
 LWZ  H2   H  HSH1  0   0.215  24.9019  10.5199  22.0940
 LWZ  H3   H  HCH1  0   0.333  25.1559   8.7963  20.1943
 LWZ  H4   H  HSH1  0   0.243  26.4210   6.8411  21.1932
 LWZ  H5   H  HCH2  0   0.292  22.5878   7.8398  21.5635
 LWZ  H6   H  HCH2  0   0.293  22.9000   7.8483  19.8325
 LWZ  H7   H  HNH1  0   0.404  22.3509  11.4694  19.6772
 LWZ  H8   H  HCH2  0   0.298  23.0889  10.6774  17.6392
 LWZ  H9   H  HCH2  0   0.276  23.5881   9.1638  18.3289
 LWZ  H10  H  HCR5  0   0.311  25.0852  12.3919  20.1345

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
 LWZ  N12  N13  aromatic  1.290  0.020  1.290
 LWZ  N12  N11  aromatic  1.315  0.020  1.315
 LWZ  N13  C09  aromatic  1.351  0.020  1.351
 LWZ  N11  C10  aromatic  1.342  0.020  1.342
 LWZ  C09  C08  single    1.496  0.020  1.496
 LWZ  C09  C10  aromatic  1.372  0.020  1.372
 LWZ  C08  N07  single    1.443  0.020  1.443
 LWZ  N07  C05  single    1.350  0.020  1.350
 LWZ  C05  C04  single    1.518  0.020  1.518
 LWZ  C05  O06  double    1.220  0.020  1.220
 LWZ  C04  C02  single    1.527  0.020  1.527
 LWZ  C02  S03  single    1.817  0.020  1.817
 LWZ  C02  S01  single    1.823  0.020  1.823
 LWZ  N11  H1   single    0.860  0.020  1.020
 LWZ  S01  H2   single    1.200  0.020  1.300
 LWZ  C02  H3   single    0.970  0.020  1.090
 LWZ  S03  H4   single    1.200  0.020  1.300
 LWZ  C04  H5   single    0.970  0.020  1.090
 LWZ  C04  H6   single    0.970  0.020  1.090
 LWZ  N07  H7   single    0.860  0.020  1.020
 LWZ  C08  H8   single    0.970  0.020  1.090
 LWZ  C08  H9   single    0.970  0.020  1.090
 LWZ  C10  H10  single    0.930  0.020  1.080

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
 LWZ  H1   N11  N12  120.07  3.000
 LWZ  H1   N11  C10  128.09  3.000
 LWZ  N12  N11  C10  111.84  3.000
 LWZ  H2   S01  C02   98.09  3.000
 LWZ  H3   C02  C04  111.58  3.000
 LWZ  H3   C02  S03  108.41  3.000
 LWZ  C04  C02  S03  107.03  3.000
 LWZ  H3   C02  S01  108.66  3.000
 LWZ  S03  C02  S01  107.51  3.000
 LWZ  C04  C02  S01  113.46  3.000
 LWZ  H4   S03  C02   97.20  3.000
 LWZ  H6   C04  H5   107.31  3.000
 LWZ  H6   C04  C05  110.55  3.000
 LWZ  H5   C04  C05  106.74  3.000
 LWZ  H6   C04  C02  108.88  3.000
 LWZ  H5   C04  C02  109.35  3.000
 LWZ  C05  C04  C02  113.80  3.000
 LWZ  N07  C05  O06  121.22  3.000
 LWZ  O06  C05  C04  121.02  3.000
 LWZ  N07  C05  C04  117.76  3.000
 LWZ  H7   N07  C08  116.34  3.000
 LWZ  H7   N07  C05  115.08  3.000
 LWZ  C08  N07  C05  128.45  3.000
 LWZ  H9   C08  H8   105.52  3.000
 LWZ  H9   C08  C09  109.84  3.000
 LWZ  H8   C08  C09  109.62  3.000
 LWZ  H9   C08  N07  110.86  3.000
 LWZ  H8   C08  N07  107.76  3.000
 LWZ  C09  C08  N07  112.94  3.000
 LWZ  N13  C09  C10  107.89  3.000
 LWZ  C10  C09  C08  129.67  3.000
 LWZ  N13  C09  C08  122.43  3.000
 LWZ  H10  C10  C09  133.40  3.000
 LWZ  H10  C10  N11  123.10  3.000
 LWZ  C09  C10  N11  103.50  3.000
 LWZ  N13  N12  N11  107.47  3.000
 LWZ  N12  N13  C09  109.30  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
 LWZ  CONST_01  C09  N13  N12  N11    0.00   0.0  0
 LWZ  CONST_02  N13  C09  C10  N11    0.00   0.0  0
 LWZ  CONST_03  N12  N11  C10  C09    0.00   0.0  0
 LWZ  CONST_04  N13  N12  N11  C10    0.00   0.0  0
 LWZ  CONST_05  N12  N13  C09  C10    0.00   0.0  0
 LWZ  CONST_06  C08  C09  C10  N11  180.00   0.0  0
 LWZ  CONST_07  N12  N13  C09  C08  180.00   0.0  0
 LWZ  CONST_08  H1   N11  C10  C09  180.00   0.0  0
 LWZ  CONST_09  H10  C10  N11  N12  180.00   0.0  0
 LWZ  CONST_10  C08  N07  C05  C04    0.00   0.0  0
 LWZ  CONST_11  C08  N07  C05  O06  180.00   0.0  0
 LWZ  CONST_12  H7   N07  C05  C04  180.00   0.0  0
 LWZ  Var_01    N13  C09  C08  N07  160.88  30.0  1
 LWZ  Var_02    C09  C08  N07  C05  -99.53  30.0  1
 LWZ  Var_03    C05  C04  C02  S01   55.00  30.0  2
 LWZ  Var_04    N07  C05  C04  C02   70.34  30.0  2

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
 LWZ  plan-1  N11  0.020
 LWZ  plan-1  C08  0.020
 LWZ  plan-1  C09  0.020
 LWZ  plan-1  C10  0.020
 LWZ  plan-1  N12  0.020
 LWZ  plan-1  N13  0.020
 LWZ  plan-1  H1   0.020
 LWZ  plan-1  H10  0.020
 LWZ  plan-2  C04  0.020
 LWZ  plan-2  C05  0.020
 LWZ  plan-2  O06  0.020
 LWZ  plan-2  N07  0.020
 LWZ  plan-2  C08  0.020
 LWZ  plan-2  H7   0.020

