# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 26 02:30:28 2022
#   Inital geometry file: a 129 line input string
#   Ligand name: N-[2-fluoro-4-(4-phenylpiperidine-1-sulfonyl)benzoyl]glycine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CNC(=O)c1ccc(cc1F)[S](=O)(=O)N2CCC(CC2)c3ccccc3
#
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
 ZPV  ZPV  N-[2-fluoro-4-(4-phenylpiperidine-1-sulfonyl)benzoyl]glycine  ligand  49  29  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ZPV
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
 ZPV  C1   C  CH2    0  -0.314   -3.7179  26.9013  -14.8414
 ZPV  C2   C  CH2    0  -0.314   -3.8502  29.2366  -14.1114
 ZPV  C3   C  CH2    0  -0.412   -3.8604  29.7036  -15.5593
 ZPV  C4   C  CH1    0  -0.356   -4.4872  28.6498  -16.4708
 ZPV  C5   C  CR6    0   0.195   -4.5636  29.0732  -17.9147
 ZPV  C6   C  CR16   0  -0.322   -3.4213  29.4243  -18.6342
 ZPV  C8   C  CR16   0  -0.273   -4.7364  29.8029  -20.6166
 ZPV  C9   C  CR16   0  -0.234   -5.8803  29.4555  -19.9120
 ZPV  C10  C  CR16   0  -0.335   -5.7907  29.0953  -18.5734
 ZPV  C11  C  CR6    0  -0.185   -4.2108  27.1396  -11.6317
 ZPV  C12  C  CR16   0  -0.234   -4.8947  28.1631  -10.9882
 ZPV  C13  C  CR16   0  -0.251   -6.1269  27.8910  -10.4213
 ZPV  C14  C  CR6    0  -0.235   -6.6781  26.6120  -10.4548
 ZPV  C15  C  C      0   0.528   -8.0444  26.4151   -9.8567
 ZPV  C16  C  CH2    0  -0.446   -9.5195  24.9229   -8.6313
 ZPV  C17  C  C      0   0.406  -10.4776  24.3609   -9.7153
 ZPV  C18  C  CR6    0   0.571   -5.9586  25.6227  -11.1098
 ZPV  C19  C  CR16   0  -0.385   -4.7332  25.8580  -11.7013
 ZPV  O1   O  OC    -1  -0.611  -11.6042  24.0521   -9.2834
 ZPV  O2   O  O      0  -0.478   -8.8949  27.2793  -10.0136
 ZPV  O3   O  OS     0  -0.641   -1.9409  26.2573  -12.6025
 ZPV  O4   O  OS     0  -0.640   -2.0717  28.6388  -11.8305
 ZPV  F    F  F      0  -0.297   -6.4584  24.3846  -11.1961
 ZPV  N1   N  NH1    0  -0.608   -8.2217  25.3180   -9.1185
 ZPV  O    O  O      0  -0.590  -10.0458  24.2648  -10.8746
 ZPV  N    N  N      0  -0.564   -3.1401  27.9568  -14.0006
 ZPV  C    C  CH2    0  -0.410   -3.7216  27.3392  -16.2960
 ZPV  C7   C  CR16   0  -0.236   -3.5057  29.7873  -19.9713
 ZPV  H1   H  HCH2   0   0.239   -4.7468  26.6809  -14.5266
 ZPV  H2   H  HCH2   0   0.278   -3.1312  25.9914  -14.7373
 ZPV  H3   H  HCH2   0   0.277   -3.3530  29.9805  -13.4923
 ZPV  H4   H  HCH2   0   0.238   -4.8837  29.1347  -13.7534
 ZPV  H5   H  HCH2   0   0.237   -2.8374  29.9199  -15.8771
 ZPV  H6   H  HCH2   0   0.254   -4.4225  30.6381  -15.6101
 ZPV  H7   H  HCH1   0   0.246   -5.5129  28.4809  -16.1209
 ZPV  H8   H  HCR6   0   0.248   -2.4514  29.4136  -18.1505
 ZPV  H9   H  HCR6   0   0.251   -4.8019  30.0828  -21.6602
 ZPV  H10  H  HCR6   0   0.251   -6.8450  29.4631  -20.4034
 ZPV  H11  H  HCR6   0   0.246   -6.6894  28.8241  -18.0314
 ZPV  H12  H  HCR6   0   0.293   -4.4836  29.1610  -10.9269
 ZPV  H13  H  HCR6   0   0.285   -6.6708  28.6864   -9.9302
 ZPV  H14  H  HCH2   0   0.244  -10.0004  25.7650   -8.1297
 ZPV  H15  H  HCH2   0   0.253   -9.3617  24.1600   -7.8675
 ZPV  H16  H  HCR6   0   0.310   -4.2129  25.0502  -12.1992
 ZPV  H18  H  HNH1   0   0.402   -7.4741  24.6498   -9.0391
 ZPV  H19  H  HCH2   0   0.254   -4.1809  26.5458  -16.8890
 ZPV  H20  H  HCH2   0   0.237   -2.6926  27.4541  -16.6477
 ZPV  H21  H  HCR6   0   0.251   -2.6074  30.0567  -20.5122
 ZPV  S    S  S      0   1.379   -2.6886  27.4955  -12.4777

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
 ZPV  C8   C7   aromatic  1.390  0.020  1.390
 ZPV  C8   C9   aromatic  1.388  0.020  1.388
 ZPV  C7   C6   aromatic  1.388  0.020  1.388
 ZPV  C9   C10  aromatic  1.389  0.020  1.389
 ZPV  C6   C5   aromatic  1.395  0.020  1.395
 ZPV  C10  C5   aromatic  1.393  0.020  1.393
 ZPV  C5   C4   single    1.507  0.020  1.507
 ZPV  C4   C    single    1.528  0.020  1.528
 ZPV  C4   C3   single    1.528  0.020  1.528
 ZPV  C    C1   single    1.519  0.020  1.519
 ZPV  C3   C2   single    1.521  0.020  1.521
 ZPV  C1   N    single    1.468  0.020  1.468
 ZPV  C2   N    single    1.468  0.020  1.468
 ZPV  N    S    single    1.654  0.020  1.654
 ZPV  O3   S    double    1.452  0.020  1.452
 ZPV  S    O4   double    1.451  0.020  1.451
 ZPV  S    C11  single    1.778  0.020  1.778
 ZPV  C19  C11  aromatic  1.386  0.020  1.386
 ZPV  C19  C18  aromatic  1.381  0.020  1.381
 ZPV  C11  C12  aromatic  1.389  0.020  1.389
 ZPV  F    C18  single    1.338  0.020  1.338
 ZPV  C12  C13  aromatic  1.383  0.020  1.383
 ZPV  C18  C14  aromatic  1.388  0.020  1.388
 ZPV  O    C17  deloc     1.241  0.020  1.241
 ZPV  C13  C14  aromatic  1.393  0.020  1.393
 ZPV  C14  C15  single    1.504  0.020  1.504
 ZPV  C15  N1   single    1.334  0.020  1.334
 ZPV  C15  O2   double    1.223  0.020  1.223
 ZPV  C17  O1   deloc     1.245  0.020  1.245
 ZPV  C17  C16  single    1.552  0.020  1.552
 ZPV  N1   C16  single    1.441  0.020  1.441
 ZPV  C1   H1   single    0.970  0.020  1.090
 ZPV  C1   H2   single    0.970  0.020  1.090
 ZPV  C2   H3   single    0.970  0.020  1.090
 ZPV  C2   H4   single    0.970  0.020  1.090
 ZPV  C3   H5   single    0.970  0.020  1.090
 ZPV  C3   H6   single    0.970  0.020  1.090
 ZPV  C4   H7   single    0.970  0.020  1.090
 ZPV  C6   H8   single    0.930  0.020  1.080
 ZPV  C8   H9   single    0.930  0.020  1.080
 ZPV  C9   H10  single    0.930  0.020  1.080
 ZPV  C10  H11  single    0.930  0.020  1.080
 ZPV  C12  H12  single    0.930  0.020  1.080
 ZPV  C13  H13  single    0.930  0.020  1.080
 ZPV  C16  H14  single    0.970  0.020  1.090
 ZPV  C16  H15  single    0.970  0.020  1.090
 ZPV  C19  H16  single    0.930  0.020  1.080
 ZPV  N1   H18  single    0.860  0.020  1.020
 ZPV  C    H19  single    0.970  0.020  1.090
 ZPV  C    H20  single    0.970  0.020  1.090
 ZPV  C7   H21  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
 ZPV  H2   C1   H1   108.07  3.000
 ZPV  H2   C1   C    109.52  3.000
 ZPV  H1   C1   C    109.27  3.000
 ZPV  H2   C1   N    109.53  3.000
 ZPV  H1   C1   N    110.42  3.000
 ZPV  C    C1   N    110.00  3.000
 ZPV  H4   C2   H3   107.93  3.000
 ZPV  H4   C2   N    110.47  3.000
 ZPV  H3   C2   N    109.40  3.000
 ZPV  H4   C2   C3   109.40  3.000
 ZPV  H3   C2   C3   109.55  3.000
 ZPV  N    C2   C3   110.04  3.000
 ZPV  H6   C3   H5   107.40  3.000
 ZPV  H6   C3   C4   110.57  3.000
 ZPV  H5   C3   C4   110.30  3.000
 ZPV  H6   C3   C2   108.09  3.000
 ZPV  H5   C3   C2   109.34  3.000
 ZPV  C4   C3   C2   111.03  3.000
 ZPV  H7   C4   C    107.46  3.000
 ZPV  H7   C4   C5   107.55  3.000
 ZPV  C    C4   C5   112.10  3.000
 ZPV  H7   C4   C3   107.42  3.000
 ZPV  C    C4   C3   108.53  3.000
 ZPV  C5   C4   C3   113.50  3.000
 ZPV  C10  C5   C6   118.26  3.000
 ZPV  C10  C5   C4   120.16  3.000
 ZPV  C6   C5   C4   121.57  3.000
 ZPV  H8   C6   C7   119.14  3.000
 ZPV  H8   C6   C5   120.01  3.000
 ZPV  C7   C6   C5   120.86  3.000
 ZPV  H9   C8   C7   120.27  3.000
 ZPV  H9   C8   C9   120.29  3.000
 ZPV  C7   C8   C9   119.44  3.000
 ZPV  H10  C9   C10  119.78  3.000
 ZPV  H10  C9   C8   120.15  3.000
 ZPV  C10  C9   C8   120.06  3.000
 ZPV  H11  C10  C9   119.55  3.000
 ZPV  H11  C10  C5   119.34  3.000
 ZPV  C9   C10  C5   121.11  3.000
 ZPV  S    C11  C19  118.95  3.000
 ZPV  C19  C11  C12  121.28  3.000
 ZPV  S    C11  C12  119.64  3.000
 ZPV  H12  C12  C13  119.81  3.000
 ZPV  H12  C12  C11  121.29  3.000
 ZPV  C13  C12  C11  118.91  3.000
 ZPV  H13  C13  C14  119.15  3.000
 ZPV  H13  C13  C12  119.30  3.000
 ZPV  C14  C13  C12  121.55  3.000
 ZPV  C18  C14  C15  124.42  3.000
 ZPV  C15  C14  C13  118.03  3.000
 ZPV  C18  C14  C13  117.44  3.000
 ZPV  N1   C15  O2   124.04  3.000
 ZPV  O2   C15  C14  119.23  3.000
 ZPV  N1   C15  C14  116.63  3.000
 ZPV  H15  C16  H14  106.34  3.000
 ZPV  H15  C16  N1   107.34  3.000
 ZPV  H14  C16  N1   109.90  3.000
 ZPV  H15  C16  C17  108.97  3.000
 ZPV  H14  C16  C17  109.17  3.000
 ZPV  N1   C16  C17  114.77  3.000
 ZPV  O    C17  O1   128.29  3.000
 ZPV  O1   C17  C16  113.95  3.000
 ZPV  O    C17  C16  117.76  3.000
 ZPV  F    C18  C19  117.49  3.000
 ZPV  F    C18  C14  119.77  3.000
 ZPV  C19  C18  C14  122.74  3.000
 ZPV  H16  C19  C18  119.77  3.000
 ZPV  H16  C19  C11  122.16  3.000
 ZPV  C18  C19  C11  118.07  3.000
 ZPV  H18  N1   C16  117.41  3.000
 ZPV  H18  N1   C15  119.42  3.000
 ZPV  C16  N1   C15  122.15  3.000
 ZPV  S    N    C2   116.40  3.000
 ZPV  S    N    C1   115.74  3.000
 ZPV  C2   N    C1   113.16  3.000
 ZPV  H20  C    H19  107.31  3.000
 ZPV  H20  C    C4   110.16  3.000
 ZPV  H19  C    C4   110.51  3.000
 ZPV  H20  C    C1   109.63  3.000
 ZPV  H19  C    C1   108.16  3.000
 ZPV  C4   C    C1   110.98  3.000
 ZPV  H21  C7   C8   120.00  3.000
 ZPV  H21  C7   C6   119.73  3.000
 ZPV  C8   C7   C6   120.27  3.000
 ZPV  N    S    O4   107.87  3.000
 ZPV  O4   S    O3   119.42  3.000
 ZPV  N    S    O3   107.41  3.000
 ZPV  O4   S    C11  108.03  3.000
 ZPV  O3   S    C11  108.13  3.000
 ZPV  N    S    C11  105.08  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
 ZPV  CONST_01  C8   C7   C6   C5      0.00   0.0  0
 ZPV  CONST_02  C8   C9   C10  C5      0.00   0.0  0
 ZPV  CONST_03  C9   C8   C7   C6      0.00   0.0  0
 ZPV  CONST_04  C9   C10  C5   C6      0.00   0.0  0
 ZPV  CONST_05  C7   C8   C9   C10     0.00   0.0  0
 ZPV  CONST_06  C7   C6   C5   C10     0.00   0.0  0
 ZPV  CONST_07  C14  C18  C19  C11     0.00   0.0  0
 ZPV  CONST_08  C14  C13  C12  C11     0.00   0.0  0
 ZPV  CONST_09  C18  C19  C11  C12     0.00   0.0  0
 ZPV  CONST_10  C18  C14  C13  C12     0.00   0.0  0
 ZPV  CONST_11  C19  C11  C12  C13     0.00   0.0  0
 ZPV  CONST_12  C19  C18  C14  C13     0.00   0.0  0
 ZPV  CONST_13  C7   C6   C5   C4    180.00   0.0  0
 ZPV  CONST_14  C9   C10  C5   C4    180.00   0.0  0
 ZPV  CONST_15  F    C18  C19  C11   180.00   0.0  0
 ZPV  CONST_16  C15  C14  C13  C12   180.00   0.0  0
 ZPV  CONST_17  S    C11  C12  C13   180.00   0.0  0
 ZPV  CONST_18  F    C18  C14  C13   180.00   0.0  0
 ZPV  CONST_19  C19  C18  C14  C15   180.00   0.0  0
 ZPV  CONST_20  S    C11  C19  C18   180.00   0.0  0
 ZPV  CONST_21  H8   C6   C5   C4      0.00   0.0  0
 ZPV  CONST_22  H11  C10  C5   C4      0.00   0.0  0
 ZPV  CONST_23  H21  C7   C6   C5    180.00   0.0  0
 ZPV  CONST_24  H10  C9   C10  C5    180.00   0.0  0
 ZPV  CONST_25  H9   C8   C7   C6    180.00   0.0  0
 ZPV  CONST_26  H13  C13  C12  C11   180.00   0.0  0
 ZPV  CONST_27  H16  C19  C11  C12   180.00   0.0  0
 ZPV  CONST_28  H12  C12  C13  C14   180.00   0.0  0
 ZPV  CONST_29  C16  N1   C15  C14   180.00   0.0  0
 ZPV  CONST_30  H18  N1   C15  C14     0.00   0.0  0
 ZPV  CONST_31  O2   C15  N1   C16     0.00   0.0  0
 ZPV  Var_01    C3   C2   N    C1    -57.68  30.0  1
 ZPV  Var_02    C    C1   N    C2     57.88  30.0  1
 ZPV  Var_03    N    C1   C    C4    -57.11  30.0  1
 ZPV  Var_04    N    C2   C3   C4     56.74  30.0  1
 ZPV  Var_05    C11  S    N    C1    -68.31  30.0  3
 ZPV  Var_06    N    S    C11  C12   -87.12  30.0  3
 ZPV  Var_07    N1   C15  C14  C13  -137.69  30.0  2
 ZPV  Var_08    C17  C16  N1   C15    72.63  30.0  3
 ZPV  Var_09    N1   C16  C17  O1   -178.49  30.0  3

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
 ZPV  chir_01  C4  C5  C  C3  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
 ZPV  plan-1  C4   0.020
 ZPV  plan-1  C5   0.020
 ZPV  plan-1  C6   0.020
 ZPV  plan-1  C8   0.020
 ZPV  plan-1  C9   0.020
 ZPV  plan-1  C10  0.020
 ZPV  plan-1  C7   0.020
 ZPV  plan-1  H8   0.020
 ZPV  plan-1  H9   0.020
 ZPV  plan-1  H10  0.020
 ZPV  plan-1  H11  0.020
 ZPV  plan-1  H21  0.020
 ZPV  plan-2  C11  0.020
 ZPV  plan-2  C12  0.020
 ZPV  plan-2  C13  0.020
 ZPV  plan-2  C14  0.020
 ZPV  plan-2  C15  0.020
 ZPV  plan-2  C18  0.020
 ZPV  plan-2  C19  0.020
 ZPV  plan-2  F    0.020
 ZPV  plan-2  H12  0.020
 ZPV  plan-2  H13  0.020
 ZPV  plan-2  H16  0.020
 ZPV  plan-2  S    0.020
 ZPV  plan-3  C14  0.020
 ZPV  plan-3  C15  0.020
 ZPV  plan-3  C16  0.020
 ZPV  plan-3  O2   0.020
 ZPV  plan-3  N1   0.020
 ZPV  plan-3  H18  0.020
 ZPV  plan-4  C16  0.020
 ZPV  plan-4  C17  0.020
 ZPV  plan-4  O1   0.020
 ZPV  plan-4  O    0.020

