# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 01:50:49 2020
#   Inital geometry file: a 110 line input string
#   Ligand name: 1-[4-chloranyl-3-(trifluoromethyl)phenyl]-3-[2-(4-sulfamoylphenyl)ethyl]urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(CCNC(=O)Nc2ccc(Cl)c(c2)C(F)(F)F)cc1
#
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
 GZH  GZH  1-[4-chloranyl-3-(trifluoromethyl)phenyl]-3-[2-(4-sulfamoylphenyl)ethyl]urea  ligand  42  27  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_GZH
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
 GZH  C7   C   CR16  0  -0.290   4.6472   0.7315  -1.0573
 GZH  C8   C   CR16  0  -0.217   5.9531   0.2659  -1.0452
 GZH  C9   C   CR6   0  -0.221   6.6023   0.1174   0.1710
 GZH  C1   C   C     0   0.755  -0.8018  -0.0798   0.1512
 GZH  O1   O   O     0  -0.517  -0.6505  -1.2924   0.1747
 GZH  N2   N   NH1   0  -0.696   0.2352   0.7823   0.1241
 GZH  N3   N   NH1   0  -0.798  -2.0350   0.5350   0.1503
 GZH  C6   C   CR6   0   0.136   3.9855   1.0422   0.1272
 GZH  C10  C   CR16  0  -0.205   5.9652   0.4203   1.3675
 GZH  C11  C   CR16  0  -0.294   4.6593   0.8772   1.3364
 GZH  S12  S   S     0   1.361   8.2708  -0.4658   0.2118
 GZH  O13  O   OS    0  -0.667   8.4917  -1.2257   1.4339
 GZH  O14  O   OS    0  -0.652   8.5484  -1.1147  -1.0629
 GZH  N15  N   NC2   0  -0.888   9.1010   0.9499   0.4059
 GZH  C16  C   CH2   0  -0.221   1.6037   0.3140   0.1269
 GZH  C17  C   CH2   0  -0.567   2.5575   1.5039   0.1060
 GZH  C18  C   CR6   0   0.432  -3.2872  -0.0569   0.1961
 GZH  C19  C   CR16  0  -0.321  -3.5314  -1.4287   0.1137
 GZH  C20  C   CR16  0  -0.185  -4.8308  -1.9054   0.1650
 GZH  C21  C   CR6   0  -0.096  -5.9054  -1.0458   0.2950
 GZH  C22  C   CR6   0  -0.111  -5.6806   0.3269   0.3733
 GZH  C23  C   CR16  0  -0.427  -4.3819   0.8034   0.3231
 GZH  C24  C   CT    0   1.073  -6.8220   1.2916   0.5171
 GZH  F25  F   F     0  -0.298  -6.4065   2.5593   0.5702
 GZH  F26  F   F     0  -0.310  -7.6770   1.2076  -0.5086
 GZH  F27  F   F     0  -0.310  -7.5232   1.0668   1.6342
 GZH  CL1  CL  CL    0  -0.115  -7.5004  -1.7142   0.3542
 GZH  H1   H   HCR6  0   0.266   4.1400   0.8575  -2.0058
 GZH  H2   H   HCR6  0   0.283   6.4482   0.0275  -1.9764
 GZH  H3   H   HNH1  0   0.406   0.0747   1.7761   0.0999
 GZH  H4   H   HNH1  0   0.415  -2.0429   1.5439   0.1663
 GZH  H5   H   HCR6  0   0.284   6.4721   0.3004   2.3156
 GZH  H6   H   HCR6  0   0.266   4.1595   1.1127   2.2677
 GZH  H7   H   HNC2  0   0.419  10.0427   0.7841   0.7496
 GZH  H8   H   HNC2  0   0.415   9.1324   1.5035  -0.4442
 GZH  H9   H   HCH2  0   0.242   1.7949  -0.2952   1.0145
 GZH  H10  H   HCH2  0   0.242   1.7903  -0.3223  -0.7426
 GZH  H11  H   HCH2  0   0.267   2.3628   2.1446   0.9696
 GZH  H12  H   HCH2  0   0.267   2.3747   2.1042  -0.7888
 GZH  H13  H   HCR6  0   0.298  -2.7247  -2.1337   0.0106
 GZH  H14  H   HCR6  0   0.289  -5.0007  -2.9715   0.1004
 GZH  H15  H   HCR6  0   0.290  -4.2018   1.8686   0.3831

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
 GZH  F25  C24  single    1.335  0.020  1.335
 GZH  F27  C24  single    1.338  0.020  1.338
 GZH  F26  C24  single    1.338  0.020  1.338
 GZH  C24  C22  single    1.501  0.020  1.501
 GZH  CL1  C21  single    1.730  0.020  1.730
 GZH  C22  C21  aromatic  1.393  0.020  1.393
 GZH  C22  C23  aromatic  1.384  0.020  1.384
 GZH  C21  C20  aromatic  1.382  0.020  1.382
 GZH  C23  C18  aromatic  1.398  0.020  1.398
 GZH  C20  C19  aromatic  1.385  0.020  1.385
 GZH  C18  C19  aromatic  1.396  0.020  1.396
 GZH  C18  N3   single    1.386  0.020  1.386
 GZH  N3   C1   single    1.378  0.020  1.378
 GZH  C1   O1   double    1.222  0.020  1.222
 GZH  C1   N2   single    1.349  0.020  1.349
 GZH  N2   C16  single    1.446  0.020  1.446
 GZH  C17  C16  single    1.525  0.020  1.525
 GZH  C17  C6   single    1.501  0.020  1.501
 GZH  C7   C6   aromatic  1.392  0.020  1.392
 GZH  C7   C8   aromatic  1.386  0.020  1.386
 GZH  C6   C11  aromatic  1.394  0.020  1.394
 GZH  C8   C9   aromatic  1.387  0.020  1.387
 GZH  C11  C10  aromatic  1.384  0.020  1.384
 GZH  C9   C10  aromatic  1.389  0.020  1.389
 GZH  C9   S12  single    1.768  0.020  1.768
 GZH  N15  S12  single    1.653  0.020  1.653
 GZH  S12  O14  double    1.457  0.020  1.457
 GZH  S12  O13  double    1.456  0.020  1.456
 GZH  C7   H1   single    0.930  0.020  1.080
 GZH  C8   H2   single    0.930  0.020  1.080
 GZH  N2   H3   single    0.860  0.020  1.020
 GZH  N3   H4   single    0.860  0.020  1.020
 GZH  C10  H5   single    0.930  0.020  1.080
 GZH  C11  H6   single    0.930  0.020  1.080
 GZH  N15  H7   single    0.890  0.020  1.040
 GZH  N15  H8   single    0.890  0.020  1.040
 GZH  C16  H9   single    0.970  0.020  1.090
 GZH  C16  H10  single    0.970  0.020  1.090
 GZH  C17  H11  single    0.970  0.020  1.090
 GZH  C17  H12  single    0.970  0.020  1.090
 GZH  C19  H13  single    0.930  0.020  1.080
 GZH  C20  H14  single    0.930  0.020  1.080
 GZH  C23  H15  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
 GZH  H1   C7   C6   119.78  3.000
 GZH  H1   C7   C8   119.20  3.000
 GZH  C6   C7   C8   121.02  3.000
 GZH  H2   C8   C9   121.16  3.000
 GZH  H2   C8   C7   119.86  3.000
 GZH  C9   C8   C7   118.98  3.000
 GZH  S12  C9   C10  119.01  3.000
 GZH  S12  C9   C8   119.83  3.000
 GZH  C10  C9   C8   121.16  3.000
 GZH  N3   C1   N2   113.75  3.000
 GZH  N2   C1   O1   122.64  3.000
 GZH  N3   C1   O1   123.61  3.000
 GZH  H3   N2   C16  118.05  3.000
 GZH  H3   N2   C1   120.58  3.000
 GZH  C16  N2   C1   121.36  3.000
 GZH  H4   N3   C18  114.80  3.000
 GZH  H4   N3   C1   116.95  3.000
 GZH  C18  N3   C1   128.17  3.000
 GZH  C17  C6   C11  120.56  3.000
 GZH  C11  C6   C7   118.81  3.000
 GZH  C17  C6   C7   120.59  3.000
 GZH  H5   C10  C11  119.90  3.000
 GZH  H5   C10  C9   121.06  3.000
 GZH  C11  C10  C9   119.05  3.000
 GZH  H6   C11  C10  119.21  3.000
 GZH  H6   C11  C6   119.82  3.000
 GZH  C10  C11  C6   120.97  3.000
 GZH  N15  S12  O14  112.87  3.000
 GZH  O14  S12  O13  118.23  3.000
 GZH  N15  S12  O13  105.80  3.000
 GZH  O13  S12  C9   109.55  3.000
 GZH  O14  S12  C9   107.85  3.000
 GZH  N15  S12  C9   101.20  3.000
 GZH  H8   N15  H7   110.10  3.000
 GZH  H8   N15  S12  112.60  3.000
 GZH  H7   N15  S12  111.44  3.000
 GZH  H10  C16  H9   106.94  3.000
 GZH  H10  C16  C17  109.66  3.000
 GZH  H9   C16  C17  109.66  3.000
 GZH  H10  C16  N2   110.38  3.000
 GZH  H9   C16  N2   110.32  3.000
 GZH  C17  C16  N2   109.83  3.000
 GZH  H12  C17  H11  107.17  3.000
 GZH  H12  C17  C16  109.58  3.000
 GZH  H11  C17  C16  109.58  3.000
 GZH  H12  C17  C6   109.86  3.000
 GZH  H11  C17  C6   109.80  3.000
 GZH  C16  C17  C6   110.78  3.000
 GZH  C23  C18  C19  118.23  3.000
 GZH  C19  C18  N3   125.17  3.000
 GZH  C23  C18  N3   116.60  3.000
 GZH  H13  C19  C20  118.77  3.000
 GZH  H13  C19  C18  121.21  3.000
 GZH  C20  C19  C18  120.02  3.000
 GZH  H14  C20  C21  119.77  3.000
 GZH  H14  C20  C19  118.98  3.000
 GZH  C21  C20  C19  121.25  3.000
 GZH  CL1  C21  C22  121.83  3.000
 GZH  C22  C21  C20  119.51  3.000
 GZH  CL1  C21  C20  118.66  3.000
 GZH  C24  C22  C23  119.71  3.000
 GZH  C23  C22  C21  119.24  3.000
 GZH  C24  C22  C21  121.05  3.000
 GZH  H15  C23  C22  119.54  3.000
 GZH  H15  C23  C18  118.72  3.000
 GZH  C22  C23  C18  121.74  3.000
 GZH  F27  C24  F26  107.13  3.000
 GZH  F26  C24  F25  106.80  3.000
 GZH  F27  C24  F25  106.82  3.000
 GZH  F26  C24  C22  111.85  3.000
 GZH  F27  C24  C22  111.74  3.000
 GZH  F25  C24  C22  112.17  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
 GZH  CONST_01  C10  C11  C6   C7      0.00   0.0  0
 GZH  CONST_02  C10  C9   C8   C7      0.00   0.0  0
 GZH  CONST_03  C11  C6   C7   C8      0.00   0.0  0
 GZH  CONST_04  C11  C10  C9   C8      0.00   0.0  0
 GZH  CONST_05  C6   C7   C8   C9      0.00   0.0  0
 GZH  CONST_06  C6   C11  C10  C9      0.00   0.0  0
 GZH  CONST_07  C21  C22  C23  C18     0.00   0.0  0
 GZH  CONST_08  C21  C20  C19  C18     0.00   0.0  0
 GZH  CONST_09  C22  C21  C20  C19     0.00   0.0  0
 GZH  CONST_10  C22  C23  C18  C19     0.00   0.0  0
 GZH  CONST_11  C23  C22  C21  C20     0.00   0.0  0
 GZH  CONST_12  C23  C18  C19  C20     0.00   0.0  0
 GZH  CONST_13  S12  C9   C8   C7    180.00   0.0  0
 GZH  CONST_14  C17  C6   C7   C8    180.00   0.0  0
 GZH  CONST_15  C22  C23  C18  N3    180.00   0.0  0
 GZH  CONST_16  C20  C19  C18  N3    180.00   0.0  0
 GZH  CONST_17  C17  C6   C11  C10   180.00   0.0  0
 GZH  CONST_18  S12  C9   C10  C11   180.00   0.0  0
 GZH  CONST_19  C24  C22  C23  C18   180.00   0.0  0
 GZH  CONST_20  CL1  C21  C20  C19   180.00   0.0  0
 GZH  CONST_21  C24  C22  C21  C20   180.00   0.0  0
 GZH  CONST_22  CL1  C21  C22  C23   180.00   0.0  0
 GZH  CONST_23  H6   C11  C6   C7    180.00   0.0  0
 GZH  CONST_24  H5   C10  C9   C8    180.00   0.0  0
 GZH  CONST_25  H1   C7   C8   C9    180.00   0.0  0
 GZH  CONST_26  H2   C8   C7   C6    180.00   0.0  0
 GZH  CONST_27  H14  C20  C19  C18   180.00   0.0  0
 GZH  CONST_28  H15  C23  C18  C19   180.00   0.0  0
 GZH  CONST_29  H13  C19  C20  C21   180.00   0.0  0
 GZH  CONST_30  C23  C18  N3   C1    180.00   0.0  0
 GZH  CONST_31  C19  C18  N3   C1      0.00   0.0  0
 GZH  CONST_32  H4   N3   C18  C19   180.00   0.0  0
 GZH  CONST_33  C18  N3   C1   O1      0.00   0.0  0
 GZH  CONST_34  C18  N3   C1   N2    180.00   0.0  0
 GZH  CONST_35  C16  N2   C1   O1      0.00   0.0  0
 GZH  CONST_36  C16  N2   C1   N3    180.00   0.0  0
 GZH  CONST_37  H3   N2   C1   O1    180.00   0.0  0
 GZH  Var_01    C16  C17  C6   C7     86.74  30.0  3
 GZH  Var_02    N15  S12  C9   C8    100.15  30.0  2
 GZH  Var_03    F25  C24  C22  C21  -179.78  30.0  3
 GZH  Var_04    C6   C17  C16  N2    179.23  30.0  1
 GZH  Var_05    H7   N15  S12  C9    161.38  30.0  3
 GZH  Var_06    C17  C16  N2   C1   -179.46  30.0  3

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
 GZH  plan-1  C7   0.020
 GZH  plan-1  C8   0.020
 GZH  plan-1  C9   0.020
 GZH  plan-1  C6   0.020
 GZH  plan-1  C10  0.020
 GZH  plan-1  C11  0.020
 GZH  plan-1  S12  0.020
 GZH  plan-1  C17  0.020
 GZH  plan-1  H1   0.020
 GZH  plan-1  H2   0.020
 GZH  plan-1  H5   0.020
 GZH  plan-1  H6   0.020
 GZH  plan-2  N3   0.020
 GZH  plan-2  C18  0.020
 GZH  plan-2  C19  0.020
 GZH  plan-2  C20  0.020
 GZH  plan-2  C21  0.020
 GZH  plan-2  C22  0.020
 GZH  plan-2  C23  0.020
 GZH  plan-2  C24  0.020
 GZH  plan-2  CL1  0.020
 GZH  plan-2  H13  0.020
 GZH  plan-2  H14  0.020
 GZH  plan-2  H15  0.020
 GZH  plan-3  C1   0.020
 GZH  plan-3  O1   0.020
 GZH  plan-3  N2   0.020
 GZH  plan-3  N3   0.020
 GZH  plan-3  C16  0.020
 GZH  plan-3  C18  0.020
 GZH  plan-3  H3   0.020
 GZH  plan-3  H4   0.020

