# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 07:57:28 2021
#   Inital geometry file: a 114 line input string
#   Ligand name: 2,5-bis(chloranyl)-~{N}-[[5-[(cyclohexylamino)methyl]-2~{H}-1,2,3-triazol-4-yl]methyl]benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc(Cl)c(c1)[S](=O)(=O)NCc2n[nH]nc2CNC3CCCCC3
#
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
 9NW  9NW  2,5-bis(chloranyl)-~{N}-[[5-[(cyclohexylamino)methyl]-2~{H}-1,2,3-triazol-4-yl]methyl]benzenesulfonamide  ligand  47  26  .  2022-03-11  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9NW
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
 9NW  C10   C   CR5   0   0.135   8.3207  47.2969  21.3556
 9NW  N12   N   NR15  0  -0.216   9.1823  48.8148  20.2423
 9NW  C20   C   CR6   0  -0.027   5.7708  48.1461  19.3101
 9NW  C21   C   CR16  0  -0.218   5.9756  45.7863  18.8785
 9NW  C22   C   CR6   0  -0.024   6.4809  46.0770  17.6234
 9NW  C24   C   CR16  0  -0.193   6.2857  48.4206  18.0544
 9NW  C01   C   CH2   0  -0.433  11.0248  41.7663  17.9407
 9NW  C02   C   CH2   0  -0.430  12.2934  41.2567  18.6150
 9NW  C03   C   CH2   0  -0.435  12.2292  41.4700  20.1235
 9NW  C04   C   CH2   0  -0.448  11.9531  42.9310  20.4619
 9NW  C05   C   CH1   0  -0.034  10.6716  43.4319  19.8022
 9NW  C06   C   CH2   0  -0.434  10.7542  43.2270  18.2904
 9NW  C08   C   CH2   0  -0.345   9.1443  45.3260  19.8364
 9NW  C09   C   CR5   0   0.183   8.9861  46.7490  20.2488
 9NW  N11   N   N     0  -0.253   9.5222  47.7523  19.5665
 9NW  N13   N   N     0  -0.249   8.4741  48.6137  21.3172
 9NW  C14   C   CH2   0  -0.411   7.5159  46.6395  22.4295
 9NW  N15   N   NC1   0  -0.709   6.1104  47.0349  22.4418
 9NW  S16   S   S     0   1.398   5.0537  46.3986  21.3680
 9NW  O17   O   OS    0  -0.640   3.7797  47.0497  21.5951
 9NW  O18   O   OS    0  -0.641   5.1665  44.9543  21.4649
 9NW  C19   C   CR6   0  -0.144   5.6324  46.8259  19.7308
 9NW  C23   C   CR16  0  -0.206   6.6461  47.3866  17.2068
 9NW  CL26  CL  CL    0  -0.090   6.9414  44.7816  16.5787
 9NW  H1    H   HNR5  0   0.441   9.4563  49.7417  19.9517
 9NW  H2    H   HCR6  0   0.319   5.8645  44.7591  19.1950
 9NW  H3    H   HCR6  0   0.305   6.4089  49.4453  17.7330
 9NW  H011  H   HCH2  0   0.229  11.0978  41.6521  16.8567
 9NW  H022  H   HCH2  0   0.227  12.4481  40.1991  18.3875
 9NW  H021  H   HCH2  0   0.209  13.1585  41.7936  18.2110
 9NW  H032  H   HCH2  0   0.211  11.4349  40.8437  20.5437
 9NW  H031  H   HCH2  0   0.229  13.1604  41.1488  20.5960
 9NW  H042  H   HCH2  0   0.214  12.7890  43.5521  20.1204
 9NW  H041  H   HCH2  0   0.228  11.8842  43.0602  21.5467
 9NW  H051  H   HCH1  0   0.185   9.8339  42.8159  20.1797
 9NW  H062  H   HCH2  0   0.211  11.5598  43.8590  17.9000
 9NW  H061  H   HCH2  0   0.222   9.8334  43.5511  17.7982
 9NW  H6    H   HCH2  0   0.244   8.9737  45.2583  18.7611
 9NW  H7    H   HCH2  0   0.207   8.3531  44.7224  20.3078
 9NW  H8    H   HCH2  0   0.283   7.5780  45.5552  22.3517
 9NW  H9    H   HCH2  0   0.307   7.9117  46.8986  23.4115
 9NW  H10   H   HNC1  0   0.419   5.9417  48.0124  22.6485
 9NW  H11   H   HCR6  0   0.304   7.0520  47.6111  16.2303
 9NW  CL25  CL  CL    0  -0.081   5.3416  49.4695  20.3244
 9NW  N07   N   NH1   0  -0.603  10.4768  44.8366  20.1393
 9NW  H012  H   HCH2  0   0.211  10.1737  41.1544  18.2594
 9NW  H4    H   HNH1  0   0.342  10.6350  44.9492  21.1348

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
 9NW  C23   C24   aromatic  1.385  0.020  1.385
 9NW  C23   C22   aromatic  1.384  0.020  1.384
 9NW  C01   C06   single    1.526  0.020  1.526
 9NW  C01   C02   single    1.524  0.020  1.524
 9NW  C24   C20   aromatic  1.385  0.020  1.385
 9NW  CL26  C22   single    1.727  0.020  1.727
 9NW  C22   C21   aromatic  1.384  0.020  1.384
 9NW  C06   C05   single    1.528  0.020  1.528
 9NW  C02   C03   single    1.525  0.020  1.525
 9NW  C20   CL25  single    1.722  0.020  1.722
 9NW  C20   C19   aromatic  1.393  0.020  1.393
 9NW  C21   C19   aromatic  1.387  0.020  1.387
 9NW  C05   N07   single    1.458  0.020  1.458
 9NW  C05   C04   single    1.526  0.020  1.526
 9NW  C03   C04   single    1.525  0.020  1.525
 9NW  C19   S16   single    1.788  0.020  1.788
 9NW  C08   N07   single    1.451  0.020  1.451
 9NW  C08   C09   single    1.490  0.020  1.490
 9NW  N11   C09   aromatic  1.326  0.020  1.326
 9NW  N11   N12   aromatic  1.304  0.020  1.304
 9NW  C09   C10   aromatic  1.403  0.020  1.403
 9NW  N12   N13   aromatic  1.303  0.020  1.303
 9NW  O17   S16   double    1.449  0.020  1.449
 9NW  S16   O18   double    1.452  0.020  1.452
 9NW  S16   N15   single    1.635  0.020  1.635
 9NW  C10   N13   aromatic  1.326  0.020  1.326
 9NW  C10   C14   single    1.494  0.020  1.494
 9NW  N15   C14   single    1.460  0.020  1.460
 9NW  N12   H1    single    0.860  0.020  1.020
 9NW  C21   H2    single    0.930  0.020  1.080
 9NW  C24   H3    single    0.930  0.020  1.080
 9NW  C01   H012  single    0.970  0.020  1.090
 9NW  C01   H011  single    0.970  0.020  1.090
 9NW  C02   H022  single    0.970  0.020  1.090
 9NW  C02   H021  single    0.970  0.020  1.090
 9NW  C03   H032  single    0.970  0.020  1.090
 9NW  C03   H031  single    0.970  0.020  1.090
 9NW  C04   H042  single    0.970  0.020  1.090
 9NW  C04   H041  single    0.970  0.020  1.090
 9NW  C05   H051  single    0.970  0.020  1.090
 9NW  C06   H062  single    0.970  0.020  1.090
 9NW  C06   H061  single    0.970  0.020  1.090
 9NW  N07   H4    single    0.890  0.020  1.040
 9NW  C08   H6    single    0.970  0.020  1.090
 9NW  C08   H7    single    0.970  0.020  1.090
 9NW  C14   H8    single    0.970  0.020  1.090
 9NW  C14   H9    single    0.970  0.020  1.090
 9NW  N15   H10   single    0.890  0.020  1.040
 9NW  C23   H11   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
 9NW  C14   C10  N13   121.33  3.000
 9NW  C14   C10  C09   130.59  3.000
 9NW  N13   C10  C09   108.06  3.000
 9NW  H1    N12  N13   121.79  3.000
 9NW  H1    N12  N11   121.89  3.000
 9NW  N13   N12  N11   116.32  3.000
 9NW  CL25  C20  C19   121.74  3.000
 9NW  C19   C20  C24   119.92  3.000
 9NW  CL25  C20  C24   118.33  3.000
 9NW  H2    C21  C19   120.46  3.000
 9NW  H2    C21  C22   120.19  3.000
 9NW  C19   C21  C22   119.34  3.000
 9NW  CL26  C22  C23   119.73  3.000
 9NW  CL26  C22  C21   119.24  3.000
 9NW  C23   C22  C21   121.02  3.000
 9NW  H3    C24  C23   119.74  3.000
 9NW  H3    C24  C20   120.00  3.000
 9NW  C23   C24  C20   120.26  3.000
 9NW  H011  C01  H012  106.39  3.000
 9NW  H011  C01  C06   109.83  3.000
 9NW  H012  C01  C06   109.28  3.000
 9NW  H011  C01  C02   110.39  3.000
 9NW  H012  C01  C02   109.33  3.000
 9NW  C06   C01  C02   111.49  3.000
 9NW  H021  C02  H022  106.61  3.000
 9NW  H021  C02  C03   109.24  3.000
 9NW  H022  C02  C03   110.32  3.000
 9NW  H021  C02  C01   109.28  3.000
 9NW  H022  C02  C01   110.45  3.000
 9NW  C03   C02  C01   110.84  3.000
 9NW  H031  C03  H032  106.50  3.000
 9NW  H031  C03  C04   109.88  3.000
 9NW  H032  C03  C04   109.35  3.000
 9NW  H031  C03  C02   110.54  3.000
 9NW  H032  C03  C02   109.27  3.000
 9NW  C04   C03  C02   111.18  3.000
 9NW  H041  C04  H042  106.86  3.000
 9NW  H041  C04  C05   109.68  3.000
 9NW  H042  C04  C05   108.65  3.000
 9NW  H041  C04  C03   110.15  3.000
 9NW  H042  C04  C03   109.62  3.000
 9NW  C05   C04  C03   111.75  3.000
 9NW  H051  C05  N07   110.88  3.000
 9NW  H051  C05  C06   107.69  3.000
 9NW  N07   C05  C06   111.42  3.000
 9NW  H051  C05  C04   107.80  3.000
 9NW  N07   C05  C04   109.18  3.000
 9NW  C06   C05  C04   109.78  3.000
 9NW  H061  C06  H062  106.73  3.000
 9NW  H061  C06  C05   111.11  3.000
 9NW  H062  C06  C05   108.35  3.000
 9NW  H061  C06  C01   109.27  3.000
 9NW  H062  C06  C01   109.88  3.000
 9NW  C05   C06  C01   111.38  3.000
 9NW  H7    C08  H6    106.00  3.000
 9NW  H7    C08  C09   109.19  3.000
 9NW  H6    C08  C09   108.39  3.000
 9NW  H7    C08  N07   112.67  3.000
 9NW  H6    C08  N07   109.17  3.000
 9NW  C09   C08  N07   111.20  3.000
 9NW  N11   C09  C08   122.48  3.000
 9NW  N11   C09  C10   107.58  3.000
 9NW  C08   C09  C10   129.93  3.000
 9NW  C09   N11  N12   104.14  3.000
 9NW  N12   N13  C10   103.89  3.000
 9NW  H9    C14  H8    106.28  3.000
 9NW  H9    C14  N15   106.12  3.000
 9NW  H8    C14  N15   108.98  3.000
 9NW  H9    C14  C10   110.32  3.000
 9NW  H8    C14  C10   110.85  3.000
 9NW  N15   C14  C10   113.91  3.000
 9NW  H10   N15  S16   113.68  3.000
 9NW  H10   N15  C14   115.04  3.000
 9NW  S16   N15  C14   120.74  3.000
 9NW  C19   S16  O18   105.88  3.000
 9NW  O18   S16  O17   120.33  3.000
 9NW  C19   S16  O17   108.71  3.000
 9NW  O18   S16  N15   107.04  3.000
 9NW  O17   S16  N15   106.89  3.000
 9NW  C19   S16  N15   107.40  3.000
 9NW  S16   C19  C21   117.61  3.000
 9NW  S16   C19  C20   122.36  3.000
 9NW  C21   C19  C20   120.02  3.000
 9NW  H11   C23  C24   119.71  3.000
 9NW  H11   C23  C22   120.87  3.000
 9NW  C24   C23  C22   119.42  3.000
 9NW  H4    N07  C08   108.10  3.000
 9NW  H4    N07  C05   108.25  3.000
 9NW  C08   N07  C05   113.54  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
 9NW  CONST_01  N12   N11  C09  C10     0.00   0.0  0
 9NW  CONST_02  N11   N12  N13  C10     0.00   0.0  0
 9NW  CONST_03  C09   C10  N13  N12     0.00   0.0  0
 9NW  CONST_04  C22   C23  C24  C20     0.00   0.0  0
 9NW  CONST_05  C22   C21  C19  C20     0.00   0.0  0
 9NW  CONST_06  C24   C23  C22  C21     0.00   0.0  0
 9NW  CONST_07  C24   C20  C19  C21     0.00   0.0  0
 9NW  CONST_08  N13   N12  N11  C09     0.00   0.0  0
 9NW  CONST_09  N13   C10  C09  N11     0.00   0.0  0
 9NW  CONST_10  C23   C24  C20  C19     0.00   0.0  0
 9NW  CONST_11  C23   C22  C21  C19     0.00   0.0  0
 9NW  CONST_12  C08   C09  N11  N12   180.00   0.0  0
 9NW  CONST_13  C14   C10  N13  N12   180.00   0.0  0
 9NW  CONST_14  CL25  C20  C19  C21   180.00   0.0  0
 9NW  CONST_15  S16   C19  C21  C22   180.00   0.0  0
 9NW  CONST_16  CL26  C22  C23  C24   180.00   0.0  0
 9NW  CONST_17  S16   C19  C20  C24   180.00   0.0  0
 9NW  CONST_18  N13   C10  C09  C08   180.00   0.0  0
 9NW  CONST_19  C14   C10  C09  N11   180.00   0.0  0
 9NW  CONST_20  CL26  C22  C21  C19   180.00   0.0  0
 9NW  CONST_21  CL25  C20  C24  C23   180.00   0.0  0
 9NW  CONST_22  H1    N12  N13  C10   180.00   0.0  0
 9NW  CONST_23  H11   C23  C24  C20   180.00   0.0  0
 9NW  CONST_24  H2    C21  C19  C20   180.00   0.0  0
 9NW  CONST_25  H3    C24  C23  C22   180.00   0.0  0
 9NW  Var_01    C04   C03  C02  C01   -54.88  30.0  1
 9NW  Var_02    C05   C06  C01  C02   -56.25  30.0  1
 9NW  Var_03    C05   C04  C03  C02    56.32  30.0  1
 9NW  Var_04    C06   C01  C02  C03    55.04  30.0  1
 9NW  Var_05    N07   C08  C09  C10  -103.78  30.0  2
 9NW  Var_06    O17   S16  C19  C20    54.64  30.0  2
 9NW  Var_07    C09   C08  N07  C05   177.81  30.0  1
 9NW  Var_08    N15   C14  C10  C09  -116.09  30.0  2
 9NW  Var_09    S16   N15  C14  C10    78.26  30.0  1
 9NW  Var_10    C19   S16  N15  C14   -60.22  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
 9NW  chir_01  C05  C06  N07  C04  positiv

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
 9NW  plan-1  C10   0.020
 9NW  plan-1  N12   0.020
 9NW  plan-1  C08   0.020
 9NW  plan-1  C09   0.020
 9NW  plan-1  N11   0.020
 9NW  plan-1  N13   0.020
 9NW  plan-1  C14   0.020
 9NW  plan-1  H1    0.020
 9NW  plan-2  C20   0.020
 9NW  plan-2  C21   0.020
 9NW  plan-2  C22   0.020
 9NW  plan-2  C24   0.020
 9NW  plan-2  S16   0.020
 9NW  plan-2  C19   0.020
 9NW  plan-2  C23   0.020
 9NW  plan-2  CL26  0.020
 9NW  plan-2  H2    0.020
 9NW  plan-2  H3    0.020
 9NW  plan-2  H11   0.020
 9NW  plan-2  CL25  0.020

