# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 27 13:31:02 2022
#   Inital geometry file: a 145 line input string
#   Ligand name: N-{(1S,2S)-2-[4-(2-methoxyphenyl)piperazin-1-yl]cyclohexyl}benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccccc1N2CCN(CC2)[C@H]3CCCC[C@@H]3N[S](=O)(=O)c4ccccc4
#
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
 ZB4  ZB4  N-{(1S,2S)-2-[4-(2-methoxyphenyl)piperazin-1-yl]cyclohexyl}benzenesulfonamide  ligand  61  30  .  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_ZB4
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
 ZB4  C16  C  CH2   0  -0.284  133.1068  114.6959  115.2145
 ZB4  C17  C  CR6   0   0.213  130.5100  112.3359  114.0005
 ZB4  C18  C  CR6   0   0.366  130.8756  111.0591  113.5266
 ZB4  C19  C  CR16  0  -0.385  130.0326  110.3736  112.6557
 ZB4  C20  C  CR16  0  -0.247  128.8263  110.9418  112.2604
 ZB4  C21  C  CR16  0  -0.284  128.4485  112.1890  112.7266
 ZB4  C22  C  CR16  0  -0.292  129.2972  112.8713  113.5916
 ZB4  C01  C  CR16  0  -0.243  131.9973  117.8646  113.7771
 ZB4  C02  C  CR6   0  -0.189  131.5165  118.0632  115.0624
 ZB4  C03  C  CR16  0  -0.234  130.2451  117.6390  115.4324
 ZB4  C05  C  CR16  0  -0.240  129.9285  116.7725  113.2117
 ZB4  C06  C  CR16  0  -0.238  131.1918  117.2160  112.8497
 ZB4  C07  C  CH1   0  -0.134  133.5095  116.5875  117.4474
 ZB4  C08  C  CH2   0  -0.417  134.5607  116.6015  118.5485
 ZB4  C09  C  CH2   0  -0.439  133.9169  116.6834  119.9366
 ZB4  C23  C  CH3   0  -0.435  132.4738  109.3021  113.5224
 ZB4  C04  C  CR16  0  -0.244  129.4549  116.9855  114.5018
 ZB4  C10  C  CH2   0  -0.466  132.5863  115.9168  119.9872
 ZB4  C11  C  CH2   0  -0.489  132.5815  114.7811  118.9732
 ZB4  C12  C  CH1   0  -0.019  132.6488  115.2925  117.5268
 ZB4  C13  C  CH2   0  -0.372  132.8100  112.9188  116.8135
 ZB4  C14  C  CH2   0  -0.267  131.4349  112.5902  116.2441
 ZB4  C15  C  CH2   0  -0.322  132.5803  113.5842  114.3190
 ZB4  N01  N  NC1   0  -0.745  132.7039  117.8112  117.5292
 ZB4  N02  N  NT    0  -0.433  133.2212  114.2988  116.6235
 ZB4  N03  N  NT    0  -0.508  131.3345  113.0843  114.8718
 ZB4  O01  O  OS    0  -0.658  131.7974  119.9895  116.8073
 ZB4  O02  O  OS    0  -0.652  133.8484  119.0508  115.6895
 ZB4  O03  O  O2    0  -0.461  132.0534  110.5759  113.9637
 ZB4  S01  S  S     0   1.370  132.5364  118.8517  116.2845
 ZB4  H1   H  HCH2  0   0.220  134.0676  115.0431  114.8179
 ZB4  H2   H  HCH2  0   0.222  132.4066  115.5308  115.1201
 ZB4  H3   H  HCR6  0   0.276  130.2993  109.3966  112.2752
 ZB4  H4   H  HCR6  0   0.254  128.1846  110.3941  111.5821
 ZB4  H5   H  HCR6  0   0.247  127.5095  112.6312  112.4214
 ZB4  H6   H  HCR6  0   0.251  129.0262  113.8501  113.9677
 ZB4  H8   H  HCR6  0   0.285  129.8742  117.7954  116.4381
 ZB4  H9   H  HCR6  0   0.271  129.3095  116.2578  112.4887
 ZB4  H10  H  HCR6  0   0.271  131.5587  117.0525  111.8453
 ZB4  H11  H  HCH1  0   0.285  134.0204  116.6110  116.4846
 ZB4  H12  H  HCH2  0   0.231  135.1493  115.6848  118.4549
 ZB4  H13  H  HCH2  0   0.241  135.2511  117.4319  118.3919
 ZB4  H14  H  HCH2  0   0.233  134.6086  116.2689  120.6725
 ZB4  H15  H  HCH2  0   0.229  133.7610  117.7259  120.2194
 ZB4  H16  H  HCH3  0   0.258  133.4347  109.1137  113.9951
 ZB4  H17  H  HCH3  0   0.227  131.7756  108.5148  113.8183
 ZB4  H18  H  HCH3  0   0.227  132.6034  109.2674  112.4374
 ZB4  H19  H  HCR6  0   0.272  128.4686  116.6408  114.7825
 ZB4  H20  H  HCH2  0   0.220  131.7388  116.5851  119.8028
 ZB4  H21  H  HCH2  0   0.245  132.4199  115.5153  120.9878
 ZB4  H22  H  HCH2  0   0.248  131.6952  114.1573  119.1031
 ZB4  H23  H  HCH2  0   0.231  133.4453  114.1411  119.1770
 ZB4  H24  H  HCH1  0   0.214  131.6239  115.5633  117.2160
 ZB4  H25  H  HCH2  0   0.262  132.8346  112.6517  117.8678
 ZB4  H26  H  HCH2  0   0.243  133.5532  112.2712  116.3404
 ZB4  H27  H  HCH2  0   0.216  130.6506  113.0461  116.8606
 ZB4  H28  H  HCH2  0   0.216  131.2892  111.5061  116.3093
 ZB4  H29  H  HCH2  0   0.211  133.3461  112.8135  114.1640
 ZB4  H30  H  HCH2  0   0.244  132.3759  114.0179  113.3379
 ZB4  H31  H  HNC1  0   0.421  131.9109  117.8134  118.1593
 ZB4  H7   H  HCR6  0   0.280  132.9878  118.1958  113.4984

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
 ZB4  C20  C21  aromatic  1.384  0.020  1.384
 ZB4  C20  C19  aromatic  1.391  0.020  1.391
 ZB4  C21  C22  aromatic  1.391  0.020  1.391
 ZB4  C19  C18  aromatic  1.392  0.020  1.392
 ZB4  C22  C17  aromatic  1.387  0.020  1.387
 ZB4  C18  C17  aromatic  1.410  0.020  1.410
 ZB4  C18  O03  single    1.346  0.020  1.346
 ZB4  C17  N03  single    1.414  0.020  1.414
 ZB4  C06  C01  aromatic  1.389  0.020  1.389
 ZB4  C06  C05  aromatic  1.387  0.020  1.387
 ZB4  C01  C02  aromatic  1.387  0.020  1.387
 ZB4  C05  C04  aromatic  1.391  0.020  1.391
 ZB4  O03  C23  single    1.412  0.020  1.412
 ZB4  N03  C15  single    1.452  0.020  1.452
 ZB4  N03  C14  single    1.462  0.020  1.462
 ZB4  C15  C16  single    1.522  0.020  1.522
 ZB4  O02  S01  double    1.454  0.020  1.454
 ZB4  C02  S01  single    1.776  0.020  1.776
 ZB4  C02  C03  aromatic  1.390  0.020  1.390
 ZB4  C04  C03  aromatic  1.385  0.020  1.385
 ZB4  C16  N02  single    1.468  0.020  1.468
 ZB4  C14  C13  single    1.524  0.020  1.524
 ZB4  S01  O01  double    1.454  0.020  1.454
 ZB4  S01  N01  single    1.631  0.020  1.631
 ZB4  C13  N02  single    1.453  0.020  1.453
 ZB4  N02  C12  single    1.460  0.020  1.460
 ZB4  N01  C07  single    1.467  0.020  1.467
 ZB4  C07  C12  single    1.557  0.020  1.557
 ZB4  C07  C08  single    1.522  0.020  1.522
 ZB4  C12  C11  single    1.536  0.020  1.536
 ZB4  C08  C09  single    1.532  0.020  1.532
 ZB4  C11  C10  single    1.523  0.020  1.523
 ZB4  C09  C10  single    1.537  0.020  1.537
 ZB4  C16  H1   single    0.970  0.020  1.090
 ZB4  C16  H2   single    0.970  0.020  1.090
 ZB4  C19  H3   single    0.930  0.020  1.080
 ZB4  C20  H4   single    0.930  0.020  1.080
 ZB4  C21  H5   single    0.930  0.020  1.080
 ZB4  C22  H6   single    0.930  0.020  1.080
 ZB4  C01  H7   single    0.930  0.020  1.080
 ZB4  C03  H8   single    0.930  0.020  1.080
 ZB4  C05  H9   single    0.930  0.020  1.080
 ZB4  C06  H10  single    0.930  0.020  1.080
 ZB4  C07  H11  single    0.970  0.020  1.090
 ZB4  C08  H12  single    0.970  0.020  1.090
 ZB4  C08  H13  single    0.970  0.020  1.090
 ZB4  C09  H14  single    0.970  0.020  1.090
 ZB4  C09  H15  single    0.970  0.020  1.090
 ZB4  C23  H16  single    0.970  0.020  1.090
 ZB4  C23  H17  single    0.970  0.020  1.090
 ZB4  C23  H18  single    0.970  0.020  1.090
 ZB4  C04  H19  single    0.930  0.020  1.080
 ZB4  C10  H20  single    0.970  0.020  1.090
 ZB4  C10  H21  single    0.970  0.020  1.090
 ZB4  C11  H22  single    0.970  0.020  1.090
 ZB4  C11  H23  single    0.970  0.020  1.090
 ZB4  C12  H24  single    0.970  0.020  1.090
 ZB4  C13  H25  single    0.970  0.020  1.090
 ZB4  C13  H26  single    0.970  0.020  1.090
 ZB4  C14  H27  single    0.970  0.020  1.090
 ZB4  C14  H28  single    0.970  0.020  1.090
 ZB4  C15  H29  single    0.970  0.020  1.090
 ZB4  C15  H30  single    0.970  0.020  1.090
 ZB4  N01  H31  single    0.890  0.020  1.040

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
 ZB4  H2   C16  H1   106.76  3.000
 ZB4  H2   C16  N02  109.83  3.000
 ZB4  H1   C16  N02  111.39  3.000
 ZB4  H2   C16  C15  106.58  3.000
 ZB4  H1   C16  C15  108.77  3.000
 ZB4  N02  C16  C15  113.21  3.000
 ZB4  N03  C17  C22  119.15  3.000
 ZB4  N03  C17  C18  122.36  3.000
 ZB4  C22  C17  C18  118.49  3.000
 ZB4  O03  C18  C19  123.79  3.000
 ZB4  O03  C18  C17  116.28  3.000
 ZB4  C19  C18  C17  119.93  3.000
 ZB4  H3   C19  C20  118.87  3.000
 ZB4  H3   C19  C18  121.01  3.000
 ZB4  C20  C19  C18  120.12  3.000
 ZB4  H4   C20  C21  120.34  3.000
 ZB4  H4   C20  C19  119.05  3.000
 ZB4  C21  C20  C19  120.61  3.000
 ZB4  H5   C21  C22  120.31  3.000
 ZB4  H5   C21  C20  120.68  3.000
 ZB4  C22  C21  C20  119.02  3.000
 ZB4  H6   C22  C21  120.45  3.000
 ZB4  H6   C22  C17  117.72  3.000
 ZB4  C21  C22  C17  121.83  3.000
 ZB4  H7   C01  C06  120.15  3.000
 ZB4  H7   C01  C02  120.85  3.000
 ZB4  C06  C01  C02  118.99  3.000
 ZB4  S01  C02  C03  118.51  3.000
 ZB4  C03  C02  C01  121.34  3.000
 ZB4  S01  C02  C01  120.15  3.000
 ZB4  H8   C03  C04  119.78  3.000
 ZB4  H8   C03  C02  121.07  3.000
 ZB4  C04  C03  C02  119.14  3.000
 ZB4  H9   C05  C04  119.86  3.000
 ZB4  H9   C05  C06  119.91  3.000
 ZB4  C04  C05  C06  120.22  3.000
 ZB4  H10  C06  C05  120.19  3.000
 ZB4  H10  C06  C01  119.59  3.000
 ZB4  C05  C06  C01  120.21  3.000
 ZB4  H11  C07  N01  106.77  3.000
 ZB4  H11  C07  C12  108.78  3.000
 ZB4  N01  C07  C12  112.79  3.000
 ZB4  H11  C07  C08  108.36  3.000
 ZB4  C12  C07  C08  110.64  3.000
 ZB4  N01  C07  C08  109.34  3.000
 ZB4  H13  C08  H12  106.57  3.000
 ZB4  H13  C08  C09  110.80  3.000
 ZB4  H12  C08  C09  110.40  3.000
 ZB4  H13  C08  C07  109.88  3.000
 ZB4  H12  C08  C07  107.58  3.000
 ZB4  C09  C08  C07  111.44  3.000
 ZB4  H15  C09  H14  106.17  3.000
 ZB4  H15  C09  C10  110.14  3.000
 ZB4  H14  C09  C10  109.70  3.000
 ZB4  H15  C09  C08  110.23  3.000
 ZB4  H14  C09  C08  108.91  3.000
 ZB4  C10  C09  C08  111.53  3.000
 ZB4  H18  C23  H17  108.75  3.000
 ZB4  H18  C23  H16  108.74  3.000
 ZB4  H17  C23  H16  108.79  3.000
 ZB4  H18  C23  O03  111.96  3.000
 ZB4  H17  C23  O03  112.02  3.000
 ZB4  H16  C23  O03  106.47  3.000
 ZB4  H19  C04  C05  120.15  3.000
 ZB4  H19  C04  C03  119.75  3.000
 ZB4  C05  C04  C03  120.09  3.000
 ZB4  H21  C10  H20  105.14  3.000
 ZB4  H21  C10  C11  109.62  3.000
 ZB4  H20  C10  C11  109.92  3.000
 ZB4  H21  C10  C09  110.24  3.000
 ZB4  H20  C10  C09  111.12  3.000
 ZB4  C11  C10  C09  110.67  3.000
 ZB4  H23  C11  H22  106.53  3.000
 ZB4  H23  C11  C12  109.61  3.000
 ZB4  H22  C11  C12  109.76  3.000
 ZB4  H23  C11  C10  108.05  3.000
 ZB4  H22  C11  C10  110.46  3.000
 ZB4  C12  C11  C10  112.26  3.000
 ZB4  H24  C12  N02  110.89  3.000
 ZB4  H24  C12  C11  107.81  3.000
 ZB4  N02  C12  C11  111.93  3.000
 ZB4  H24  C12  C07  107.13  3.000
 ZB4  C11  C12  C07  110.44  3.000
 ZB4  N02  C12  C07  108.54  3.000
 ZB4  H26  C13  H25  104.99  3.000
 ZB4  H26  C13  N02  108.28  3.000
 ZB4  H25  C13  N02  110.71  3.000
 ZB4  H26  C13  C14  108.90  3.000
 ZB4  H25  C13  C14  109.24  3.000
 ZB4  N02  C13  C14  114.29  3.000
 ZB4  H28  C14  H27  106.42  3.000
 ZB4  H28  C14  N03  112.40  3.000
 ZB4  H27  C14  N03  109.75  3.000
 ZB4  H28  C14  C13  108.12  3.000
 ZB4  H27  C14  C13  110.21  3.000
 ZB4  N03  C14  C13  109.86  3.000
 ZB4  H30  C15  H29  106.41  3.000
 ZB4  H30  C15  N03  108.56  3.000
 ZB4  H29  C15  N03  114.25  3.000
 ZB4  H30  C15  C16  107.66  3.000
 ZB4  H29  C15  C16  110.78  3.000
 ZB4  N03  C15  C16  108.93  3.000
 ZB4  H31  N01  S01  113.14  3.000
 ZB4  H31  N01  C07  117.79  3.000
 ZB4  S01  N01  C07  123.09  3.000
 ZB4  C13  N02  C12  117.05  3.000
 ZB4  C12  N02  C16  112.28  3.000
 ZB4  C13  N02  C16  111.13  3.000
 ZB4  C15  N03  C14  114.51  3.000
 ZB4  C14  N03  C17  116.08  3.000
 ZB4  C15  N03  C17  116.61  3.000
 ZB4  C23  O03  C18  118.87  3.000
 ZB4  O02  S01  O01  119.90  3.000
 ZB4  O01  S01  N01  106.09  3.000
 ZB4  O02  S01  N01  107.87  3.000
 ZB4  N01  S01  C02  107.51  3.000
 ZB4  O01  S01  C02  107.64  3.000
 ZB4  O02  S01  C02  107.29  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
 ZB4  CONST_01  C20  C21  C22  C17     0.00   0.0  0
 ZB4  CONST_02  C20  C19  C18  C17     0.00   0.0  0
 ZB4  CONST_03  C21  C20  C19  C18     0.00   0.0  0
 ZB4  CONST_04  C21  C22  C17  C18     0.00   0.0  0
 ZB4  CONST_05  C22  C21  C20  C19     0.00   0.0  0
 ZB4  CONST_06  C22  C17  C18  C19     0.00   0.0  0
 ZB4  CONST_07  C04  C05  C06  C01     0.00   0.0  0
 ZB4  CONST_08  C04  C03  C02  C01     0.00   0.0  0
 ZB4  CONST_09  C05  C06  C01  C02     0.00   0.0  0
 ZB4  CONST_10  C05  C04  C03  C02     0.00   0.0  0
 ZB4  CONST_11  C06  C01  C02  C03     0.00   0.0  0
 ZB4  CONST_12  C06  C05  C04  C03     0.00   0.0  0
 ZB4  CONST_13  N03  C17  C18  C19   180.00   0.0  0
 ZB4  CONST_14  N03  C17  C22  C21   180.00   0.0  0
 ZB4  CONST_15  O03  C18  C19  C20   180.00   0.0  0
 ZB4  CONST_16  O03  C18  C17  C22   180.00   0.0  0
 ZB4  CONST_17  S01  C02  C01  C06   180.00   0.0  0
 ZB4  CONST_18  S01  C02  C03  C04   180.00   0.0  0
 ZB4  CONST_19  O03  C18  C17  N03     0.00   0.0  0
 ZB4  CONST_20  H5   C21  C22  C17   180.00   0.0  0
 ZB4  CONST_21  H3   C19  C18  C17   180.00   0.0  0
 ZB4  CONST_22  H4   C20  C19  C18   180.00   0.0  0
 ZB4  CONST_23  H6   C22  C17  C18   180.00   0.0  0
 ZB4  CONST_24  H9   C05  C06  C01   180.00   0.0  0
 ZB4  CONST_25  H8   C03  C02  C01   180.00   0.0  0
 ZB4  CONST_26  H10  C06  C01  C02   180.00   0.0  0
 ZB4  CONST_27  H19  C04  C03  C02   180.00   0.0  0
 ZB4  CONST_28  H7   C01  C02  C03   180.00   0.0  0
 ZB4  Var_01    C17  N03  C15  C16   162.36  30.0  1
 ZB4  Var_02    C14  C13  N02  C16   -52.40  30.0  1
 ZB4  Var_03    C13  C14  N03  C17   148.60  30.0  1
 ZB4  Var_04    C15  N03  C17  C18    68.37  30.0  2
 ZB4  Var_05    C10  C09  C08  C07    34.57  30.0  1
 ZB4  Var_06    C11  C10  C09  C08    27.59  30.0  1
 ZB4  Var_07    C12  C11  C10  C09   -64.79  30.0  1
 ZB4  Var_08    C15  C16  N02  C12  -132.67  30.0  1
 ZB4  Var_09    N03  C15  C16  N02    53.30  30.0  1
 ZB4  Var_10    N03  C14  C13  N02    48.83  30.0  1
 ZB4  Var_11    O02  S01  C02  C01    -5.57  30.0  2
 ZB4  Var_12    C07  N01  S01  C02    71.19  30.0  3
 ZB4  Var_13    H16  C23  O03  C18  -179.81  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
 ZB4  chir_01  C07  N01  C12  C08  positiv
 ZB4  chir_02  C12  N02  C11  C07  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
 ZB4  plan-1  C17  0.020
 ZB4  plan-1  C18  0.020
 ZB4  plan-1  C19  0.020
 ZB4  plan-1  C20  0.020
 ZB4  plan-1  C21  0.020
 ZB4  plan-1  C22  0.020
 ZB4  plan-1  N03  0.020
 ZB4  plan-1  O03  0.020
 ZB4  plan-1  H3   0.020
 ZB4  plan-1  H4   0.020
 ZB4  plan-1  H5   0.020
 ZB4  plan-1  H6   0.020
 ZB4  plan-2  C01  0.020
 ZB4  plan-2  C02  0.020
 ZB4  plan-2  C03  0.020
 ZB4  plan-2  C05  0.020
 ZB4  plan-2  C06  0.020
 ZB4  plan-2  C04  0.020
 ZB4  plan-2  S01  0.020
 ZB4  plan-2  H8   0.020
 ZB4  plan-2  H9   0.020
 ZB4  plan-2  H10  0.020
 ZB4  plan-2  H19  0.020
 ZB4  plan-2  H7   0.020

