# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 08:06:26 2021
#   Inital geometry file: a 75 line input string
#   Ligand name: [(4S)-4-methylazepan-1-yl](1,3-thiazol-4-yl)methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H]1CCCN(CC1)C(=O)c2cscn2
#
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
 VX4  VX4  '[(4S)-4-methylazepan-1-yl](1,3-thiazol-4-yl)methanone'  ligand  31  15  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_VX4
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
 VX4  N1   N  NT    0  -0.452   7.7294  24.9197  -71.2100
 VX4  C4   C  CH2   0  -0.447   8.8290  25.1086  -73.4515
 VX4  C5   C  CH2   0  -0.333   7.5642  24.7457  -72.6438
 VX4  C6   C  CH2   0  -0.293   8.4078  23.8422  -70.4834
 VX4  C7   C  CH2   0  -0.470   9.3774  23.0491  -71.3507
 VX4  C8   C  C     0   0.515   7.4727  26.1337  -70.6893
 VX4  C10  C  CR15  0  -0.510   6.9569  25.4520  -68.2892
 VX4  C1   C  CH3   0  -0.665  11.2780  22.9606  -72.9694
 VX4  C2   C  CH1   0  -0.211  10.5329  23.8414  -71.9709
 VX4  C3   C  CH2   0  -0.448  10.1011  25.1679  -72.6102
 VX4  O1   O  O     0  -0.487   7.1695  27.1055  -71.3693
 VX4  C9   C  CR5   0   0.180   7.5120  26.2916  -69.2059
 VX4  S1   S  S2    0   0.244   7.0899  26.1285  -66.7280
 VX4  C11  C  CR15  0  -0.226   7.8868  27.4903  -67.4128
 VX4  N2   N  N     0  -0.356   8.0278  27.4495  -68.6951
 VX4  H7   H  HCH2  0   0.237   8.6867  26.0826  -73.9231
 VX4  H8   H  HCH2  0   0.231   8.9416  24.3876  -74.2651
 VX4  H9   H  HCH2  0   0.264   6.7221  25.3507  -72.9728
 VX4  H10  H  HCH2  0   0.255   7.2793  23.7092  -72.8176
 VX4  H12  H  HCH2  0   0.257   8.9566  24.2696  -69.6450
 VX4  H11  H  HCH2  0   0.248   7.6720  23.1492  -70.0640
 VX4  H13  H  HCH2  0   0.231   8.8321  22.5099  -72.1303
 VX4  H14  H  HCH2  0   0.255   9.7951  22.2680  -70.7095
 VX4  H2   H  HCH3  0   0.226  11.5560  22.0033  -72.5245
 VX4  H3   H  HCH3  0   0.218  10.6664  22.7463  -73.8489
 VX4  H1   H  HCH3  0   0.228  12.1926  23.4456  -73.3136
 VX4  H4   H  HCH1  0   0.225  11.2316  24.0871  -71.1635
 VX4  H5   H  HCH2  0   0.233  10.9184  25.5364  -73.2369
 VX4  H6   H  HCH2  0   0.229   9.9742  25.9260  -71.8330
 VX4  H16  H  HCR5  0   0.306   8.2330  28.3032  -66.7897
 VX4  H15  H  HCR5  0   0.318   6.4794  24.4991  -68.4536

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
 VX4  C4   C3   single    1.526  0.020  1.526
 VX4  C4   C5   single    1.544  0.020  1.544
 VX4  C1   C2   single    1.526  0.020  1.526
 VX4  C3   C2   single    1.535  0.020  1.535
 VX4  C5   N1   single    1.454  0.020  1.454
 VX4  C2   C7   single    1.532  0.020  1.532
 VX4  O1   C8   double    1.224  0.020  1.224
 VX4  N1   C8   single    1.346  0.020  1.346
 VX4  N1   C6   single    1.466  0.020  1.466
 VX4  C7   C6   single    1.524  0.020  1.524
 VX4  C8   C9   single    1.492  0.020  1.492
 VX4  C9   N2   aromatic  1.367  0.020  1.367
 VX4  C9   C10  aromatic  1.361  0.020  1.361
 VX4  N2   C11  aromatic  1.291  0.020  1.291
 VX4  C10  S1   aromatic  1.707  0.020  1.707
 VX4  C11  S1   aromatic  1.720  0.020  1.720
 VX4  C4   H7   single    0.970  0.020  1.090
 VX4  C4   H8   single    0.970  0.020  1.090
 VX4  C5   H9   single    0.970  0.020  1.090
 VX4  C5   H10  single    0.970  0.020  1.090
 VX4  C6   H12  single    0.970  0.020  1.090
 VX4  C6   H11  single    0.970  0.020  1.090
 VX4  C7   H13  single    0.970  0.020  1.090
 VX4  C7   H14  single    0.970  0.020  1.090
 VX4  C10  H15  single    0.930  0.020  1.080
 VX4  C1   H2   single    0.970  0.020  1.090
 VX4  C1   H3   single    0.970  0.020  1.090
 VX4  C1   H1   single    0.970  0.020  1.090
 VX4  C2   H4   single    0.970  0.020  1.090
 VX4  C3   H5   single    0.970  0.020  1.090
 VX4  C3   H6   single    0.970  0.020  1.090
 VX4  C11  H16  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
 VX4  C8   N1   C6   124.03  3.000
 VX4  C6   N1   C5   116.96  3.000
 VX4  C8   N1   C5   117.90  3.000
 VX4  H8   C4   H7   106.29  3.000
 VX4  H8   C4   C3   110.49  3.000
 VX4  H7   C4   C3   108.19  3.000
 VX4  H8   C4   C5   108.59  3.000
 VX4  H7   C4   C5   109.21  3.000
 VX4  C3   C4   C5   113.80  3.000
 VX4  H10  C5   H9   106.18  3.000
 VX4  H10  C5   C4   110.77  3.000
 VX4  H9   C5   C4   110.19  3.000
 VX4  H10  C5   N1   107.52  3.000
 VX4  H9   C5   N1   108.64  3.000
 VX4  C4   C5   N1   113.25  3.000
 VX4  H11  C6   H12  106.99  3.000
 VX4  H11  C6   C7   108.45  3.000
 VX4  H12  C6   C7   108.76  3.000
 VX4  H11  C6   N1   110.14  3.000
 VX4  H12  C6   N1   109.04  3.000
 VX4  C7   C6   N1   113.27  3.000
 VX4  H14  C7   H13  104.85  3.000
 VX4  H14  C7   C2   108.59  3.000
 VX4  H13  C7   C2   110.03  3.000
 VX4  H14  C7   C6   106.33  3.000
 VX4  H13  C7   C6   110.19  3.000
 VX4  C2   C7   C6   116.18  3.000
 VX4  C9   C8   O1   118.34  3.000
 VX4  C9   C8   N1   118.36  3.000
 VX4  O1   C8   N1   123.26  3.000
 VX4  H15  C10  S1   121.62  3.000
 VX4  H15  C10  C9   128.52  3.000
 VX4  S1   C10  C9   109.86  3.000
 VX4  H1   C1   H3   107.61  3.000
 VX4  H1   C1   H2   107.76  3.000
 VX4  H3   C1   H2   107.38  3.000
 VX4  H1   C1   C2   111.05  3.000
 VX4  H3   C1   C2   111.51  3.000
 VX4  H2   C1   C2   111.34  3.000
 VX4  H4   C2   C3   107.02  3.000
 VX4  H4   C2   C1   107.48  3.000
 VX4  C3   C2   C1   111.33  3.000
 VX4  H4   C2   C7   107.37  3.000
 VX4  C3   C2   C7   113.79  3.000
 VX4  C1   C2   C7   109.55  3.000
 VX4  H6   C3   H5   105.10  3.000
 VX4  H6   C3   C2   109.63  3.000
 VX4  H5   C3   C2   108.64  3.000
 VX4  H6   C3   C4   108.79  3.000
 VX4  H5   C3   C4   108.66  3.000
 VX4  C2   C3   C4   115.51  3.000
 VX4  N2   C9   C10  115.13  3.000
 VX4  C10  C9   C8   126.40  3.000
 VX4  N2   C9   C8   118.11  3.000
 VX4  C11  S1   C10   89.19  3.000
 VX4  H16  C11  N2   124.15  3.000
 VX4  H16  C11  S1   120.95  3.000
 VX4  N2   C11  S1   114.91  3.000
 VX4  C11  N2   C9   110.91  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
 VX4  CONST_01  C11  N2   C9   C10    0.00   0.0  0
 VX4  CONST_02  N2   C11  S1   C10    0.00   0.0  0
 VX4  CONST_03  S1   C11  N2   C9     0.00   0.0  0
 VX4  CONST_04  C11  S1   C10  C9     0.00   0.0  0
 VX4  CONST_05  N2   C9   C10  S1     0.00   0.0  0
 VX4  CONST_06  C11  N2   C9   C8   180.00   0.0  0
 VX4  CONST_07  S1   C10  C9   C8   180.00   0.0  0
 VX4  CONST_08  H16  C11  S1   C10  180.00   0.0  0
 VX4  CONST_09  H15  C10  S1   C11  180.00   0.0  0
 VX4  Var_01    N2   C9   C8   N1   142.19  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 VX4  chir_01  C2  C1  C3  C7  negativ

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
 VX4  plan-1  C8   0.020
 VX4  plan-1  C10  0.020
 VX4  plan-1  C9   0.020
 VX4  plan-1  S1   0.020
 VX4  plan-1  C11  0.020
 VX4  plan-1  N2   0.020
 VX4  plan-1  H16  0.020
 VX4  plan-1  H15  0.020
 VX4  plan-2  N1   0.020
 VX4  plan-2  C5   0.020
 VX4  plan-2  C6   0.020
 VX4  plan-2  C8   0.020
 VX4  plan-2  O1   0.020
 VX4  plan-2  C9   0.020

