# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 10:11:04 2020
#   Inital geometry file: a 100 line input string
#   Ligand name: [4-[[4-chloranyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] sulfamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)Oc1ccc(NC(=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
 GZE  GZE  '[4-[[4-chloranyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] sulfamate'  ligand  37  26  .  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_GZE
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
 GZE  C2   C   CR6   0  -0.111  -4.9921   0.4934  -0.0317
 GZE  C3   C   CR16  0  -0.427  -3.6849   0.9148   0.1354
 GZE  C4   C   CR6   0   0.434  -2.6086   0.1842  -0.3753
 GZE  C5   C   CR16  0  -0.316  -2.8741  -0.9967  -1.0676
 GZE  C6   C   CR16  0  -0.186  -4.1834  -1.4166  -1.2375
 GZE  O1   O   OC2   0  -0.603   6.4111   0.5407  -0.7660
 GZE  C7   C   CR6   0  -0.092  -5.2414  -0.6870  -0.7290
 GZE  C9   C   CT    0   1.075  -6.1152   1.3055   0.5458
 GZE  O3   O   OS    0  -0.630   8.6457   0.0391  -0.1096
 GZE  CL8  CL  CL    0  -0.111  -6.8494  -1.2723  -0.9795
 GZE  F10  F   F     0  -0.298  -5.6742   2.3961   1.1774
 GZE  F11  F   F     0  -0.309  -6.9665   1.7211  -0.3983
 GZE  F12  F   F     0  -0.309  -6.8262   0.6034   1.4353
 GZE  N13  N   NH1   0  -0.804  -1.3447   0.7104  -0.1417
 GZE  C14  C   C     0   0.760  -0.1285   0.2044  -0.5238
 GZE  O15  O   O     0  -0.489   0.0074  -0.8335  -1.1440
 GZE  N16  N   NH1   0  -0.797   0.9077   1.0035  -0.1263
 GZE  C17  C   CR6   0   0.388   2.2743   0.8075  -0.3171
 GZE  C18  C   CR16  0  -0.355   3.1222   1.7630   0.2531
 GZE  C19  C   CR16  0  -0.283   4.4947   1.6674   0.1276
 GZE  C20  C   CR6   0   0.303   5.0376   0.6098  -0.5829
 GZE  C21  C   CR16  0  -0.278   4.2187  -0.3427  -1.1584
 GZE  C22  C   CR16  0  -0.316   2.8400  -0.2499  -1.0329
 GZE  S2   S   S     0   1.571   7.3048  -0.2008   0.3633
 GZE  O5   O   OS    0  -0.641   6.8887   0.2458   1.6714
 GZE  N6   N   NC2   0  -0.895   6.8329  -1.7488   0.2083
 GZE  H1   H   HCR6  0   0.294  -3.4811   1.8302   0.6756
 GZE  H2   H   HCR6  0   0.300  -2.0801  -1.5973  -1.4777
 GZE  H3   H   HCR6  0   0.291  -4.3746  -2.3331  -1.7785
 GZE  H4   H   HNH1  0   0.422  -1.3436   1.5774   0.3732
 GZE  H5   H   HNH1  0   0.420   0.6785   1.8368   0.3950
 GZE  H6   H   HCR6  0   0.280   2.7018   2.5964   0.8028
 GZE  H7   H   HCR6  0   0.281   5.1302   2.4228   0.5700
 GZE  H8   H   HCR6  0   0.275   4.6471  -1.1636  -1.7177
 GZE  H9   H   HCR6  0   0.289   2.2266  -1.0038  -1.4957
 GZE  H10  H   HNC2  0   0.431   7.3044  -2.2703  -0.5212
 GZE  H11  H   HNC2  0   0.435   6.7808  -2.2520   1.0851

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
 GZE  C5   C6   aromatic  1.385  0.020  1.385
 GZE  C5   C4   aromatic  1.394  0.020  1.394
 GZE  C6   C7   aromatic  1.382  0.020  1.382
 GZE  O15  C14  double    1.217  0.020  1.217
 GZE  N13  C4   single    1.389  0.020  1.389
 GZE  N13  C14  single    1.371  0.020  1.371
 GZE  C4   C3   aromatic  1.397  0.020  1.397
 GZE  C14  N16  single    1.368  0.020  1.368
 GZE  C7   CL8  single    1.729  0.020  1.729
 GZE  C7   C2   aromatic  1.393  0.020  1.393
 GZE  C3   C2   aromatic  1.384  0.020  1.384
 GZE  C2   C9   single    1.501  0.020  1.501
 GZE  N16  C17  single    1.394  0.020  1.394
 GZE  F11  C9   single    1.338  0.020  1.338
 GZE  C9   F10  single    1.335  0.020  1.335
 GZE  C9   F12  single    1.338  0.020  1.338
 GZE  C18  C17  aromatic  1.399  0.020  1.399
 GZE  C18  C19  aromatic  1.382  0.020  1.382
 GZE  C17  C22  aromatic  1.397  0.020  1.397
 GZE  C19  C20  aromatic  1.385  0.020  1.385
 GZE  C22  C21  aromatic  1.388  0.020  1.388
 GZE  C20  C21  aromatic  1.382  0.020  1.382
 GZE  C20  O1   single    1.387  0.020  1.387
 GZE  O1   S2   single    1.620  0.020  1.620
 GZE  N6   S2   single    1.626  0.020  1.626
 GZE  S2   O3   double    1.442  0.020  1.442
 GZE  S2   O5   double    1.444  0.020  1.444
 GZE  C3   H1   single    0.930  0.020  1.080
 GZE  C5   H2   single    0.930  0.020  1.080
 GZE  C6   H3   single    0.930  0.020  1.080
 GZE  N13  H4   single    0.860  0.020  1.020
 GZE  N16  H5   single    0.860  0.020  1.020
 GZE  C18  H6   single    0.930  0.020  1.080
 GZE  C19  H7   single    0.930  0.020  1.080
 GZE  C21  H8   single    0.930  0.020  1.080
 GZE  C22  H9   single    0.930  0.020  1.080
 GZE  N6   H10  single    0.890  0.020  1.040
 GZE  N6   H11  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
 GZE  C9   C2   C7   121.12  3.000
 GZE  C9   C2   C3   119.71  3.000
 GZE  C7   C2   C3   119.17  3.000
 GZE  H1   C3   C4   118.66  3.000
 GZE  H1   C3   C2   119.72  3.000
 GZE  C4   C3   C2   121.62  3.000
 GZE  N13  C4   C5   125.28  3.000
 GZE  N13  C4   C3   116.19  3.000
 GZE  C5   C4   C3   118.53  3.000
 GZE  H2   C5   C6   118.76  3.000
 GZE  H2   C5   C4   121.41  3.000
 GZE  C6   C5   C4   119.83  3.000
 GZE  H3   C6   C7   119.75  3.000
 GZE  H3   C6   C5   119.04  3.000
 GZE  C7   C6   C5   121.22  3.000
 GZE  S2   O1   C20  118.49  3.000
 GZE  CL8  C7   C6   118.67  3.000
 GZE  CL8  C7   C2   121.70  3.000
 GZE  C6   C7   C2   119.63  3.000
 GZE  F12  C9   F11  107.10  3.000
 GZE  F12  C9   F10  106.84  3.000
 GZE  F11  C9   F10  106.88  3.000
 GZE  F12  C9   C2   111.68  3.000
 GZE  F10  C9   C2   112.13  3.000
 GZE  F11  C9   C2   111.88  3.000
 GZE  H4   N13  C14  117.29  3.000
 GZE  H4   N13  C4   114.36  3.000
 GZE  C14  N13  C4   128.34  3.000
 GZE  N16  C14  O15  124.19  3.000
 GZE  N16  C14  N13  112.04  3.000
 GZE  O15  C14  N13  123.76  3.000
 GZE  H5   N16  C17  114.17  3.000
 GZE  H5   N16  C14  117.42  3.000
 GZE  C17  N16  C14  128.39  3.000
 GZE  C22  C17  C18  118.72  3.000
 GZE  C22  C17  N16  125.01  3.000
 GZE  C18  C17  N16  116.26  3.000
 GZE  H6   C18  C19  119.00  3.000
 GZE  H6   C18  C17  119.81  3.000
 GZE  C19  C18  C17  121.19  3.000
 GZE  H7   C19  C20  120.85  3.000
 GZE  H7   C19  C18  119.88  3.000
 GZE  C20  C19  C18  119.27  3.000
 GZE  C21  C20  C19  120.52  3.000
 GZE  C21  C20  O1   119.83  3.000
 GZE  C19  C20  O1   119.59  3.000
 GZE  H8   C21  C22  119.41  3.000
 GZE  H8   C21  C20  120.25  3.000
 GZE  C22  C21  C20  120.34  3.000
 GZE  H9   C22  C21  118.71  3.000
 GZE  H9   C22  C17  121.32  3.000
 GZE  C21  C22  C17  119.97  3.000
 GZE  N6   S2   O5   107.30  3.000
 GZE  O5   S2   O3   120.92  3.000
 GZE  N6   S2   O3   113.40  3.000
 GZE  O5   S2   O1   109.34  3.000
 GZE  O3   S2   O1   102.02  3.000
 GZE  N6   S2   O1   102.08  3.000
 GZE  H11  N6   H10  113.06  3.000
 GZE  H11  N6   S2   113.93  3.000
 GZE  H10  N6   S2   115.07  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
 GZE  CONST_01  C5   C6   C7   C2     0.00   0.0  0
 GZE  CONST_02  C5   C4   C3   C2     0.00   0.0  0
 GZE  CONST_03  C6   C5   C4   C3     0.00   0.0  0
 GZE  CONST_04  C6   C7   C2   C3     0.00   0.0  0
 GZE  CONST_05  C7   C6   C5   C4     0.00   0.0  0
 GZE  CONST_06  C7   C2   C3   C4     0.00   0.0  0
 GZE  CONST_07  C20  C19  C18  C17    0.00   0.0  0
 GZE  CONST_08  C20  C21  C22  C17    0.00   0.0  0
 GZE  CONST_09  C21  C22  C17  C18    0.00   0.0  0
 GZE  CONST_10  C21  C20  C19  C18    0.00   0.0  0
 GZE  CONST_11  C22  C17  C18  C19    0.00   0.0  0
 GZE  CONST_12  C22  C21  C20  C19    0.00   0.0  0
 GZE  CONST_13  N13  C4   C3   C2   180.00   0.0  0
 GZE  CONST_14  CL8  C7   C2   C3   180.00   0.0  0
 GZE  CONST_15  C9   C2   C3   C4   180.00   0.0  0
 GZE  CONST_16  CL8  C7   C6   C5   180.00   0.0  0
 GZE  CONST_17  N13  C4   C5   C6   180.00   0.0  0
 GZE  CONST_18  C9   C2   C7   C6   180.00   0.0  0
 GZE  CONST_19  C18  C19  C20  O1   180.00   0.0  0
 GZE  CONST_20  C22  C21  C20  O1   180.00   0.0  0
 GZE  CONST_21  C19  C18  C17  N16  180.00   0.0  0
 GZE  CONST_22  C21  C22  C17  N16  180.00   0.0  0
 GZE  CONST_23  H3   C6   C7   C2   180.00   0.0  0
 GZE  CONST_24  H2   C5   C4   C3   180.00   0.0  0
 GZE  CONST_25  H1   C3   C4   C5   180.00   0.0  0
 GZE  CONST_26  H7   C19  C18  C17  180.00   0.0  0
 GZE  CONST_27  H8   C21  C22  C17  180.00   0.0  0
 GZE  CONST_28  H9   C22  C17  C18  180.00   0.0  0
 GZE  CONST_29  H6   C18  C19  C20  180.00   0.0  0
 GZE  CONST_30  C14  N13  C4   C3   180.00   0.0  0
 GZE  CONST_31  C14  N13  C4   C5     0.00   0.0  0
 GZE  CONST_32  C18  C17  N16  C14  180.00   0.0  0
 GZE  CONST_33  C22  C17  N16  C14    0.00   0.0  0
 GZE  CONST_34  H4   N13  C4   C3     0.00   0.0  0
 GZE  CONST_35  H5   N16  C17  C18    0.00   0.0  0
 GZE  CONST_36  O15  C14  N13  C4     0.00   0.0  0
 GZE  CONST_37  C17  N16  C14  O15    0.00   0.0  0
 GZE  CONST_38  N16  C14  N13  C4   180.00   0.0  0
 GZE  CONST_39  C17  N16  C14  N13  180.00   0.0  0
 GZE  Var_01    F11  C9   C2   C3   120.36  30.0  2
 GZE  Var_02    N6   S2   O1   C20   67.62  30.0  3
 GZE  Var_03    H10  N6   S2   O1    83.64  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
 GZE  plan-1  C2   0.020
 GZE  plan-1  C3   0.020
 GZE  plan-1  C4   0.020
 GZE  plan-1  C5   0.020
 GZE  plan-1  C6   0.020
 GZE  plan-1  C7   0.020
 GZE  plan-1  C9   0.020
 GZE  plan-1  CL8  0.020
 GZE  plan-1  N13  0.020
 GZE  plan-1  H1   0.020
 GZE  plan-1  H2   0.020
 GZE  plan-1  H3   0.020
 GZE  plan-2  O1   0.020
 GZE  plan-2  N16  0.020
 GZE  plan-2  C17  0.020
 GZE  plan-2  C18  0.020
 GZE  plan-2  C19  0.020
 GZE  plan-2  C20  0.020
 GZE  plan-2  C21  0.020
 GZE  plan-2  C22  0.020
 GZE  plan-2  H6   0.020
 GZE  plan-2  H7   0.020
 GZE  plan-2  H8   0.020
 GZE  plan-2  H9   0.020
 GZE  plan-3  C4   0.020
 GZE  plan-3  N13  0.020
 GZE  plan-3  C14  0.020
 GZE  plan-3  O15  0.020
 GZE  plan-3  N16  0.020
 GZE  plan-3  C17  0.020
 GZE  plan-3  H4   0.020
 GZE  plan-3  H5   0.020

