# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 09:15:27 2020
#   Inital geometry file: a 111 line input string
#   Ligand name: 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)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
 4TZ  4TZ  '4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl)amino]methyl}phenyl sulfamate'  ligand  40  26  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_4TZ
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
 4TZ  S2    S  S     0   1.571  -0.7323  -0.1309   5.2339
 4TZ  O1    O  OS    0  -0.554  -1.6609  -1.1469   4.8029
 4TZ  O2    O  OS    0  -0.586  -1.1221   0.8732   6.1899
 4TZ  O3    O  OC2   0  -0.590  -0.2862   0.7666   3.9575
 4TZ  N1    N  NC2   0  -0.926   0.6693  -0.8754   5.5976
 4TZ  N2    N  N     0  -0.401   1.0445  -0.5979  -2.0731
 4TZ  N3    N  NR5   0  -0.202   1.9918   0.3753  -1.9582
 4TZ  N4    N  N     0  -0.231   3.0696   2.1561  -1.3504
 4TZ  N5    N  N     0  -0.344   3.8552   1.4534  -2.2169
 4TZ  N6    N  NS    0  -0.224  -4.3175   0.7496  -5.9742
 4TZ  C1    C  CR15  0   0.013   1.9604   1.5054  -1.1979
 4TZ  C2    C  CR15  0   0.036   3.2017   0.3943  -2.5753
 4TZ  C3    C  CR6   0   0.291  -0.0665  -0.3143  -2.8564
 4TZ  C4    C  CR16  0  -0.268  -1.1788  -1.1650  -2.8654
 4TZ  C5    C  CR16  0  -0.205  -2.2665  -0.8923  -3.6672
 4TZ  C6    C  CR6   0  -0.041  -2.2799   0.2351  -4.4853
 4TZ  C7    C  CR16  0  -0.239  -1.1724   1.0809  -4.4875
 4TZ  C8    C  CR16  0  -0.251  -0.0815   0.8129  -3.6887
 4TZ  C9    C  CSP   0   0.070  -3.4058   0.5184  -5.3075
 4TZ  C11   C  CR6   0   0.280   0.6889  -1.0254   0.3392
 4TZ  C12   C  CR16  0  -0.240  -0.6271  -0.6616   0.6172
 4TZ  C13   C  CR16  0  -0.240  -0.9591  -0.0933   1.8352
 4TZ  C14   C  CR6   0   0.256   0.0364   0.1268   2.7742
 4TZ  C15   C  CR16  0  -0.312   1.3514  -0.2158   2.5188
 4TZ  C16   C  CR16  0  -0.347   1.6677  -0.7906   1.2974
 4TZ  HN11  H  HNC2  0   0.421   1.3091  -0.3016   6.1336
 4TZ  HN12  H  HNC2  0   0.447   0.5438  -1.7919   6.0075
 4TZ  H1    H  HCR5  0   0.275   1.1214   1.7946  -0.5851
 4TZ  H2    H  HCR5  0   0.291   3.5313  -0.3777  -3.2513
 4TZ  H4    H  HCR6  0   0.289  -1.2183  -2.0552  -2.2562
 4TZ  H5    H  HCR6  0   0.294  -3.1134  -1.5633  -3.6527
 4TZ  H7    H  HCR6  0   0.307  -1.1600   1.9584  -5.1185
 4TZ  H8    H  HCR6  0   0.279   0.7566   1.4929  -3.7297
 4TZ  H101  H  HCH2  0   0.284   2.1034  -1.9708  -0.9569
 4TZ  H102  H  HCH2  0   0.300   0.4594  -2.4296  -1.2875
 4TZ  H12   H  HCR6  0   0.219  -1.4130  -0.8224  -0.1096
 4TZ  H13   H  HCR6  0   0.253  -1.9814   0.1887   2.0453
 4TZ  H15   H  HCR6  0   0.273   2.1222  -0.0283   3.2522
 4TZ  H16   H  HCR6  0   0.249   2.6980  -1.0549   1.0950
 4TZ  C10   C  CH2   0  -0.500   1.0831  -1.5856  -1.0007

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
 4TZ  S2   O1    deloc     1.442  0.020  1.442
 4TZ  S2   O2    deloc     1.440  0.020  1.440
 4TZ  S2   O3    single    1.623  0.020  1.623
 4TZ  S2   N1    single    1.628  0.020  1.628
 4TZ  O3   C14   single    1.383  0.020  1.383
 4TZ  N1   HN11  single    0.890  0.020  1.040
 4TZ  N1   HN12  single    0.890  0.020  1.040
 4TZ  N2   N3    single    1.363  0.020  1.363
 4TZ  N2   C3    single    1.389  0.020  1.389
 4TZ  N2   C10   single    1.458  0.020  1.458
 4TZ  N3   C1    aromatic  1.362  0.020  1.362
 4TZ  N3   C2    aromatic  1.358  0.020  1.358
 4TZ  N4   N5    aromatic  1.364  0.020  1.364
 4TZ  N4   C1    aromatic  1.295  0.020  1.295
 4TZ  N5   C2    aromatic  1.295  0.020  1.295
 4TZ  N6   C9    triple    1.153  0.020  1.153
 4TZ  C1   H1    single    0.930  0.020  1.080
 4TZ  C2   H2    single    0.930  0.020  1.080
 4TZ  C3   C4    aromatic  1.400  0.020  1.400
 4TZ  C3   C8    aromatic  1.401  0.020  1.401
 4TZ  C4   C5    aromatic  1.379  0.020  1.379
 4TZ  C4   H4    single    0.930  0.020  1.080
 4TZ  C5   C6    aromatic  1.393  0.020  1.393
 4TZ  C5   H5    single    0.930  0.020  1.080
 4TZ  C6   C7    aromatic  1.394  0.020  1.394
 4TZ  C6   C9    single    1.423  0.020  1.423
 4TZ  C7   C8    aromatic  1.378  0.020  1.378
 4TZ  C7   H7    single    0.930  0.020  1.080
 4TZ  C8   H8    single    0.930  0.020  1.080
 4TZ  C10  C11   single    1.505  0.020  1.505
 4TZ  C10  H101  single    0.970  0.020  1.090
 4TZ  C10  H102  single    0.970  0.020  1.090
 4TZ  C11  C12   aromatic  1.393  0.020  1.393
 4TZ  C11  C16   aromatic  1.390  0.020  1.390
 4TZ  C12  C13   aromatic  1.384  0.020  1.384
 4TZ  C12  H12   single    0.930  0.020  1.080
 4TZ  C13  C14   aromatic  1.386  0.020  1.386
 4TZ  C13  H13   single    0.930  0.020  1.080
 4TZ  C14  C15   aromatic  1.383  0.020  1.383
 4TZ  C15  C16   aromatic  1.387  0.020  1.387
 4TZ  C15  H15   single    0.930  0.020  1.080
 4TZ  C16  H16   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
 4TZ  N1    S2   O3    101.07  3.000
 4TZ  N1    S2   O2    113.80  3.000
 4TZ  O3    S2   O2    102.18  3.000
 4TZ  N1    S2   O1    107.39  3.000
 4TZ  O3    S2   O1    109.36  3.000
 4TZ  O2    S2   O1    121.01  3.000
 4TZ  C14   O3   S2    118.76  3.000
 4TZ  HN12  N1   HN11  112.15  3.000
 4TZ  HN12  N1   S2    113.45  3.000
 4TZ  HN11  N1   S2    113.76  3.000
 4TZ  C10   N2   C3    125.05  3.000
 4TZ  C10   N2   N3    113.77  3.000
 4TZ  C3    N2   N3    117.24  3.000
 4TZ  C2    N3   C1    105.22  3.000
 4TZ  C2    N3   N2    126.21  3.000
 4TZ  C1    N3   N2    128.56  3.000
 4TZ  C1    N4   N5    108.01  3.000
 4TZ  C2    N5   N4    107.84  3.000
 4TZ  H1    C1   N4    126.76  3.000
 4TZ  H1    C1   N3    123.88  3.000
 4TZ  N4    C1   N3    109.35  3.000
 4TZ  H2    C2   N5    127.23  3.000
 4TZ  H2    C2   N3    123.19  3.000
 4TZ  N5    C2   N3    109.58  3.000
 4TZ  C8    C3   C4    118.45  3.000
 4TZ  C8    C3   N2    120.53  3.000
 4TZ  C4    C3   N2    121.00  3.000
 4TZ  H4    C4   C5    117.56  3.000
 4TZ  H4    C4   C3    121.76  3.000
 4TZ  C5    C4   C3    120.68  3.000
 4TZ  H5    C5   C6    120.20  3.000
 4TZ  H5    C5   C4    119.19  3.000
 4TZ  C6    C5   C4    120.62  3.000
 4TZ  C9    C6   C7    120.47  3.000
 4TZ  C9    C6   C5    120.54  3.000
 4TZ  C7    C6   C5    118.99  3.000
 4TZ  H7    C7   C8    119.15  3.000
 4TZ  H7    C7   C6    120.19  3.000
 4TZ  C8    C7   C6    120.66  3.000
 4TZ  H8    C8   C7    118.01  3.000
 4TZ  H8    C8   C3    121.38  3.000
 4TZ  C7    C8   C3    120.61  3.000
 4TZ  C6    C9   N6    180.00  3.000
 4TZ  C16   C11  C12   118.92  3.000
 4TZ  C16   C11  C10   119.49  3.000
 4TZ  C12   C11  C10   121.49  3.000
 4TZ  H12   C12  C13   118.53  3.000
 4TZ  H12   C12  C11   120.86  3.000
 4TZ  C13   C12  C11   120.61  3.000
 4TZ  H13   C13  C14   120.40  3.000
 4TZ  H13   C13  C12   120.32  3.000
 4TZ  C14   C13  C12   119.27  3.000
 4TZ  C15   C14  C13   121.24  3.000
 4TZ  C15   C14  O3    119.63  3.000
 4TZ  C13   C14  O3    119.05  3.000
 4TZ  H15   C15  C16   120.48  3.000
 4TZ  H15   C15  C14   120.68  3.000
 4TZ  C16   C15  C14   118.84  3.000
 4TZ  H16   C16  C15   118.88  3.000
 4TZ  H16   C16  C11   120.01  3.000
 4TZ  C15   C16  C11   121.11  3.000
 4TZ  H102  C10  H101  105.83  3.000
 4TZ  H102  C10  C11   111.92  3.000
 4TZ  H101  C10  C11   109.91  3.000
 4TZ  H102  C10  N2    108.44  3.000
 4TZ  H101  C10  N2    107.05  3.000
 4TZ  C11   C10  N2    113.30  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
 4TZ  CONST_01  N5    N4   C1   N3      0.00   0.0  0
 4TZ  CONST_02  N4    N5   C2   N3      0.00   0.0  0
 4TZ  CONST_03  C2    N3   C1   N4      0.00   0.0  0
 4TZ  CONST_04  C1    N3   C2   N5      0.00   0.0  0
 4TZ  CONST_05  C2    N5   N4   C1      0.00   0.0  0
 4TZ  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 4TZ  CONST_07  C6    C7   C8   C3      0.00   0.0  0
 4TZ  CONST_08  C7    C8   C3   C4      0.00   0.0  0
 4TZ  CONST_09  C7    C6   C5   C4      0.00   0.0  0
 4TZ  CONST_10  C8    C3   C4   C5      0.00   0.0  0
 4TZ  CONST_11  C8    C7   C6   C5      0.00   0.0  0
 4TZ  CONST_12  C14   C13  C12  C11     0.00   0.0  0
 4TZ  CONST_13  C14   C15  C16  C11     0.00   0.0  0
 4TZ  CONST_14  C15   C16  C11  C12     0.00   0.0  0
 4TZ  CONST_15  C15   C14  C13  C12     0.00   0.0  0
 4TZ  CONST_16  C16   C11  C12  C13     0.00   0.0  0
 4TZ  CONST_17  C16   C15  C14  C13     0.00   0.0  0
 4TZ  CONST_18  C12   C13  C14  O3    180.00   0.0  0
 4TZ  CONST_19  C16   C15  C14  O3    180.00   0.0  0
 4TZ  CONST_20  N4    C1   N3   N2    180.00   0.0  0
 4TZ  CONST_21  N5    C2   N3   N2    180.00   0.0  0
 4TZ  CONST_22  C5    C4   C3   N2    180.00   0.0  0
 4TZ  CONST_23  C7    C8   C3   N2    180.00   0.0  0
 4TZ  CONST_24  C9    C6   C5   C4    180.00   0.0  0
 4TZ  CONST_25  C9    C6   C7   C8    180.00   0.0  0
 4TZ  CONST_26  C13   C12  C11  C10   180.00   0.0  0
 4TZ  CONST_27  C15   C16  C11  C10   180.00   0.0  0
 4TZ  CONST_28  H2    C2   N5   N4    180.00   0.0  0
 4TZ  CONST_29  H1    C1   N4   N5    180.00   0.0  0
 4TZ  CONST_30  H5    C5   C4   C3    180.00   0.0  0
 4TZ  CONST_31  H7    C7   C8   C3    180.00   0.0  0
 4TZ  CONST_32  H8    C8   C3   C4    180.00   0.0  0
 4TZ  CONST_33  H4    C4   C5   C6    180.00   0.0  0
 4TZ  CONST_34  H13   C13  C12  C11   180.00   0.0  0
 4TZ  CONST_35  H15   C15  C16  C11   180.00   0.0  0
 4TZ  CONST_36  H16   C16  C11  C12   180.00   0.0  0
 4TZ  CONST_37  H12   C12  C13  C14   180.00   0.0  0
 4TZ  Var_01    C4    C3   N2   N3   -170.04  30.0  2
 4TZ  Var_02    C3    N2   N3   C1     76.82  30.0  2
 4TZ  Var_03    C13   C14  O3   S2     91.04  30.0  2
 4TZ  Var_04    C12   C11  C10  N2     70.48  30.0  2
 4TZ  Var_05    C11   C10  N2   N3     67.75  30.0  3
 4TZ  Var_06    HN11  N1   S2   O1   -164.95  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
 4TZ  plan-1  N2   0.020
 4TZ  plan-1  N3   0.020
 4TZ  plan-1  N4   0.020
 4TZ  plan-1  N5   0.020
 4TZ  plan-1  C1   0.020
 4TZ  plan-1  C2   0.020
 4TZ  plan-1  H1   0.020
 4TZ  plan-1  H2   0.020
 4TZ  plan-2  N2   0.020
 4TZ  plan-2  N6   0.020
 4TZ  plan-2  C3   0.020
 4TZ  plan-2  C4   0.020
 4TZ  plan-2  C5   0.020
 4TZ  plan-2  C6   0.020
 4TZ  plan-2  C7   0.020
 4TZ  plan-2  C8   0.020
 4TZ  plan-2  C9   0.020
 4TZ  plan-2  H4   0.020
 4TZ  plan-2  H5   0.020
 4TZ  plan-2  H7   0.020
 4TZ  plan-2  H8   0.020
 4TZ  plan-3  O3   0.020
 4TZ  plan-3  C11  0.020
 4TZ  plan-3  C12  0.020
 4TZ  plan-3  C13  0.020
 4TZ  plan-3  C14  0.020
 4TZ  plan-3  C15  0.020
 4TZ  plan-3  C16  0.020
 4TZ  plan-3  H12  0.020
 4TZ  plan-3  H13  0.020
 4TZ  plan-3  H15  0.020
 4TZ  plan-3  H16  0.020
 4TZ  plan-3  C10  0.020

