# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:51:06 2022
#   Inital geometry file: a 111 line input string
#   Ligand name: 2-bromo-4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl)amino]methyl}phenyl sulfamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)Oc1ccc(CN(n2cnnc2)c3ccc(cc3)C#N)cc1Br
#
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
 4TR  4TR  '2-bromo-4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl)amino]methyl}phenyl sulfamate'  ligand  40  27  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_4TR
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
 4TR  S1    S   S     0   1.577  -1.8621   0.3504   3.7098
 4TR  O1    O   OS    0  -0.631  -0.8986   1.3334   3.2826
 4TR  O2    O   OS    0  -0.620  -2.1713   0.1434   5.1007
 4TR  O3    O   OC2   0  -0.587  -1.3295  -1.1300   3.2678
 4TR  N1    N   NC2   0  -0.894  -3.1809   0.5207   2.7793
 4TR  C1    C   CR6   0   0.367  -0.6971  -1.2647   2.0559
 4TR  C2    C   CR16  0  -0.278  -1.4365  -1.4810   0.9031
 4TR  C3    C   CR16  0  -0.279  -0.7895  -1.6669  -0.3058
 4TR  C4    C   CR6   0   0.118   0.6008  -1.6427  -0.3744
 4TR  C5    C   CR16  0  -0.280   1.3359  -1.4419   0.7873
 4TR  C6    C   CR6   0  -0.163   0.6909  -1.2485   2.0001
 4TR  C7    C   CH2   0  -0.426   1.3185  -1.7778  -1.6916
 4TR  N2    N   NS    0  -0.261  -3.2798   0.7356  -7.3490
 4TR  C9    C   CR6   0  -0.025  -1.5605   0.2442  -5.4950
 4TR  C10   C   CR16  0  -0.222  -0.6941   1.2416  -5.0488
 4TR  C11   C   CR16  0  -0.317   0.2227   0.9807  -4.0530
 4TR  C12   C   CR6   0   0.420   0.3013  -0.2923  -3.4690
 4TR  C13   C   CR16  0  -0.334  -0.5701  -1.2913  -3.9252
 4TR  C14   C   CR16  0  -0.227  -1.4846  -1.0245  -4.9219
 4TR  N3    N   N     0  -0.420   1.2427  -0.5596  -2.4896
 4TR  N4    N   N     0  -0.312   3.5303   1.8868  -1.5343
 4TR  N5    N   N     0  -0.308   2.4561   2.2197  -0.7605
 4TR  C17   C   CR15  0   0.103   1.5029   1.3817  -1.0193
 4TR  N6    N   NR5   0  -0.293   1.9242   0.4953  -1.9629
 4TR  C15   C   CR15  0   0.103   3.2020   0.8571  -2.2488
 4TR  BR    BR  BR    0   0.000   1.6952  -0.9978   3.5639
 4TR  HN11  H   HNC2  0   0.438  -3.3179   1.4600   2.4269
 4TR  HN12  H   HNC2  0   0.435  -4.0269   0.1030   3.1481
 4TR  H2    H   HCR6  0   0.291  -2.5156  -1.5147   0.9595
 4TR  H3    H   HCR6  0   0.273  -1.3821  -1.8359  -1.1957
 4TR  H5    H   HCR6  0   0.291   2.4178  -1.4322   0.7428
 4TR  H71   H   HCH2  0   0.305   0.9220  -2.6036  -2.2762
 4TR  H72   H   HCH2  0   0.309   2.3735  -2.0018  -1.5304
 4TR  H10   H   HCR6  0   0.286  -0.7334   2.2315  -5.4826
 4TR  H11   H   HCR6  0   0.288   0.8789   1.7821  -3.7456
 4TR  H13   H   HCR6  0   0.289  -0.5512  -2.2903  -3.5166
 4TR  H14   H   HCR6  0   0.286  -2.1466  -1.8127  -5.2535
 4TR  H17   H   HCR5  0   0.318   0.5140   1.3711  -0.5883
 4TR  H15   H   HCR5  0   0.323   3.8154   0.3390  -2.9692
 4TR  C8    C   CSP   0   0.049  -2.5089   0.5162  -6.5198

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
 4TR  S1   O1    deloc     1.441  0.020  1.441
 4TR  S1   O2    deloc     1.440  0.020  1.440
 4TR  S1   O3    single    1.634  0.020  1.634
 4TR  S1   N1    single    1.623  0.020  1.623
 4TR  O3   C1    single    1.374  0.020  1.374
 4TR  N1   HN11  single    0.890  0.020  1.040
 4TR  N1   HN12  single    0.890  0.020  1.040
 4TR  C1   C2    aromatic  1.387  0.020  1.387
 4TR  C1   C6    aromatic  1.389  0.020  1.389
 4TR  C2   C3    aromatic  1.384  0.020  1.384
 4TR  C2   H2    single    0.930  0.020  1.080
 4TR  C3   C4    aromatic  1.392  0.020  1.392
 4TR  C3   H3    single    0.930  0.020  1.080
 4TR  C4   C5    aromatic  1.389  0.020  1.389
 4TR  C4   C7    single    1.506  0.020  1.506
 4TR  C5   C6    aromatic  1.387  0.020  1.387
 4TR  C5   H5    single    0.930  0.020  1.080
 4TR  C6   BR    single    1.875  0.020  1.875
 4TR  C7   N3    single    1.458  0.020  1.458
 4TR  C7   H71   single    0.970  0.020  1.090
 4TR  C7   H72   single    0.970  0.020  1.090
 4TR  C8   N2    triple    1.153  0.020  1.153
 4TR  C8   C9    single    1.423  0.020  1.423
 4TR  C9   C10   aromatic  1.395  0.020  1.395
 4TR  C9   C14   aromatic  1.394  0.020  1.394
 4TR  C10  C11   aromatic  1.379  0.020  1.379
 4TR  C10  H10   single    0.930  0.020  1.080
 4TR  C11  C12   aromatic  1.403  0.020  1.403
 4TR  C11  H11   single    0.930  0.020  1.080
 4TR  C12  C13   aromatic  1.402  0.020  1.402
 4TR  C12  N3    single    1.384  0.020  1.384
 4TR  C13  C14   aromatic  1.379  0.020  1.379
 4TR  C13  H13   single    0.930  0.020  1.080
 4TR  C14  H14   single    0.930  0.020  1.080
 4TR  N3   N6    single    1.362  0.020  1.362
 4TR  N4   N5    aromatic  1.365  0.020  1.365
 4TR  N4   C15   aromatic  1.296  0.020  1.296
 4TR  N5   C17   aromatic  1.295  0.020  1.295
 4TR  C17  N6    aromatic  1.361  0.020  1.361
 4TR  C17  H17   single    0.930  0.020  1.080
 4TR  N6   C15   aromatic  1.358  0.020  1.358
 4TR  C15  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
 4TR  N1    S1   O3    101.82  3.000
 4TR  N1    S1   O2    113.24  3.000
 4TR  O3    S1   O2    101.60  3.000
 4TR  N1    S1   O1    107.56  3.000
 4TR  O3    S1   O1    108.65  3.000
 4TR  O2    S1   O1    121.87  3.000
 4TR  C1    O3   S1    118.52  3.000
 4TR  HN12  N1   HN11  113.34  3.000
 4TR  HN12  N1   S1    115.25  3.000
 4TR  HN11  N1   S1    114.01  3.000
 4TR  C6    C1   C2    120.08  3.000
 4TR  C6    C1   O3    119.62  3.000
 4TR  C2    C1   O3    120.22  3.000
 4TR  H2    C2   C3    120.54  3.000
 4TR  H2    C2   C1    119.59  3.000
 4TR  C3    C2   C1    119.87  3.000
 4TR  H3    C3   C4    120.60  3.000
 4TR  H3    C3   C2    118.90  3.000
 4TR  C4    C3   C2    120.51  3.000
 4TR  C7    C4   C5    119.48  3.000
 4TR  C7    C4   C3    121.15  3.000
 4TR  C5    C4   C3    119.33  3.000
 4TR  H5    C5   C6    119.95  3.000
 4TR  H5    C5   C4    119.71  3.000
 4TR  C6    C5   C4    120.34  3.000
 4TR  BR    C6   C5    119.91  3.000
 4TR  BR    C6   C1    120.21  3.000
 4TR  C5    C6   C1    119.87  3.000
 4TR  H72   C7   H71   106.05  3.000
 4TR  H72   C7   N3    107.62  3.000
 4TR  H71   C7   N3    108.75  3.000
 4TR  H72   C7   C4    110.50  3.000
 4TR  H71   C7   C4    111.40  3.000
 4TR  N3    C7   C4    112.27  3.000
 4TR  C14   C9   C10   119.05  3.000
 4TR  C14   C9   C8    120.42  3.000
 4TR  C10   C9   C8    120.53  3.000
 4TR  H10   C10  C11   119.16  3.000
 4TR  H10   C10  C9    120.25  3.000
 4TR  C11   C10  C9    120.59  3.000
 4TR  H11   C11  C12   121.38  3.000
 4TR  H11   C11  C10   117.97  3.000
 4TR  C12   C11  C10   120.65  3.000
 4TR  N3    C12  C13   121.02  3.000
 4TR  N3    C12  C11   120.51  3.000
 4TR  C13   C12  C11   118.45  3.000
 4TR  H13   C13  C14   117.67  3.000
 4TR  H13   C13  C12   121.69  3.000
 4TR  C14   C13  C12   120.64  3.000
 4TR  H14   C14  C13   119.12  3.000
 4TR  H14   C14  C9    120.26  3.000
 4TR  C13   C14  C9    120.62  3.000
 4TR  N6    N3   C12   117.67  3.000
 4TR  N6    N3   C7    114.17  3.000
 4TR  C12   N3   C7    125.71  3.000
 4TR  C15   N4   N5    107.88  3.000
 4TR  C17   N5   N4    107.94  3.000
 4TR  H17   C17  N6    123.65  3.000
 4TR  H17   C17  N5    126.95  3.000
 4TR  N6    C17  N5    109.39  3.000
 4TR  C15   N6   C17   105.28  3.000
 4TR  C15   N6   N3    126.56  3.000
 4TR  C17   N6   N3    128.13  3.000
 4TR  H15   C15  N6    123.20  3.000
 4TR  H15   C15  N4    127.29  3.000
 4TR  N6    C15  N4    109.51  3.000
 4TR  C9    C8   N2    180.00  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
 4TR  CONST_01  C4    C3   C2   C1     0.00   0.0  0
 4TR  CONST_02  C4    C5   C6   C1     0.00   0.0  0
 4TR  CONST_03  C5    C6   C1   C2     0.00   0.0  0
 4TR  CONST_04  C5    C4   C3   C2     0.00   0.0  0
 4TR  CONST_05  C6    C1   C2   C3     0.00   0.0  0
 4TR  CONST_06  C6    C5   C4   C3     0.00   0.0  0
 4TR  CONST_07  C12   C11  C10  C9     0.00   0.0  0
 4TR  CONST_08  C12   C13  C14  C9     0.00   0.0  0
 4TR  CONST_09  C13   C14  C9   C10    0.00   0.0  0
 4TR  CONST_10  C13   C12  C11  C10    0.00   0.0  0
 4TR  CONST_11  C14   C9   C10  C11    0.00   0.0  0
 4TR  CONST_12  C14   C13  C12  C11    0.00   0.0  0
 4TR  CONST_13  N6    C17  N5   N4     0.00   0.0  0
 4TR  CONST_14  C17   N6   C15  N4     0.00   0.0  0
 4TR  CONST_15  N6    C15  N4   N5     0.00   0.0  0
 4TR  CONST_16  C15   N6   C17  N5     0.00   0.0  0
 4TR  CONST_17  C15   N4   N5   C17    0.00   0.0  0
 4TR  CONST_18  C3    C2   C1   O3   180.00   0.0  0
 4TR  CONST_19  C5    C6   C1   O3   180.00   0.0  0
 4TR  CONST_20  BR    C6   C1   C2   180.00   0.0  0
 4TR  CONST_21  C7    C4   C3   C2   180.00   0.0  0
 4TR  CONST_22  BR    C6   C5   C4   180.00   0.0  0
 4TR  CONST_23  C7    C4   C5   C6   180.00   0.0  0
 4TR  CONST_24  C11   C10  C9   C8   180.00   0.0  0
 4TR  CONST_25  C13   C14  C9   C8   180.00   0.0  0
 4TR  CONST_26  N3    C12  C11  C10  180.00   0.0  0
 4TR  CONST_27  N3    C12  C13  C14  180.00   0.0  0
 4TR  CONST_28  N5    C17  N6   N3   180.00   0.0  0
 4TR  CONST_29  N4    C15  N6   N3   180.00   0.0  0
 4TR  CONST_30  H3    C3   C2   C1   180.00   0.0  0
 4TR  CONST_31  H5    C5   C6   C1   180.00   0.0  0
 4TR  CONST_32  H2    C2   C3   C4   180.00   0.0  0
 4TR  CONST_33  H11   C11  C10  C9   180.00   0.0  0
 4TR  CONST_34  H13   C13  C14  C9   180.00   0.0  0
 4TR  CONST_35  H14   C14  C9   C10  180.00   0.0  0
 4TR  CONST_36  H10   C10  C11  C12  180.00   0.0  0
 4TR  CONST_37  H17   C17  N5   N4   180.00   0.0  0
 4TR  CONST_38  H15   C15  N4   N5   180.00   0.0  0
 4TR  Var_01    N6    N3   C12  C11   10.73  30.0  2
 4TR  Var_02    C17   N6   N3   C12   79.03  30.0  2
 4TR  Var_03    C2    C1   O3   S1   -86.38  30.0  2
 4TR  Var_04    N3    C7   C4   C3    74.89  30.0  2
 4TR  Var_05    C12   N3   C7   C4   -94.29  30.0  3
 4TR  Var_06    HN11  N1   S1   O1   -28.12  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
 4TR  plan-1  N3   0.020
 4TR  plan-1  N4   0.020
 4TR  plan-1  N5   0.020
 4TR  plan-1  C17  0.020
 4TR  plan-1  N6   0.020
 4TR  plan-1  C15  0.020
 4TR  plan-1  H17  0.020
 4TR  plan-1  H15  0.020
 4TR  plan-2  O3   0.020
 4TR  plan-2  C1   0.020
 4TR  plan-2  C2   0.020
 4TR  plan-2  C3   0.020
 4TR  plan-2  C4   0.020
 4TR  plan-2  C5   0.020
 4TR  plan-2  C6   0.020
 4TR  plan-2  C7   0.020
 4TR  plan-2  BR   0.020
 4TR  plan-2  H2   0.020
 4TR  plan-2  H3   0.020
 4TR  plan-2  H5   0.020
 4TR  plan-3  N2   0.020
 4TR  plan-3  C9   0.020
 4TR  plan-3  C10  0.020
 4TR  plan-3  C11  0.020
 4TR  plan-3  C12  0.020
 4TR  plan-3  C13  0.020
 4TR  plan-3  C14  0.020
 4TR  plan-3  N3   0.020
 4TR  plan-3  H10  0.020
 4TR  plan-3  H11  0.020
 4TR  plan-3  H13  0.020
 4TR  plan-3  H14  0.020
 4TR  plan-3  C8   0.020

