# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 19:14:11 2020
#   Inital geometry file: a 96 line input string
#   Ligand name: ~{N}-[(4-fluorophenyl)methyl]-~{N}-(1~{H}-1,2,4-triazol-5-ylmethyl)thiophene-2-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc(CN(Cc2[nH]ncn2)[S](=O)(=O)c3sccc3)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
 HZT  HZT  ~{N}-[(4-fluorophenyl)methyl]-~{N}-(1~{H}-1,2,4-triazol-5-ylmethyl)thiophene-2-sulfonamide  ligand  36  23  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_HZT
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
 HZT  C1   C  CR16  0  -0.252   2.9779   0.7556   0.1132
 HZT  C2   C  CR16  0  -0.397   4.3368   0.4903   0.1118
 HZT  C3   C  CR6   0   0.520   4.8008  -0.5815  -0.6309
 HZT  C10  C  CH2   0  -0.420   0.1396  -1.0433   1.4565
 HZT  C11  C  CR5   0   0.478  -0.7702  -2.0813   0.8895
 HZT  C14  C  CR15  0  -0.006  -2.4033  -3.2787   0.3693
 HZT  O17  O  OS    0  -0.634  -1.3389   1.1133   2.5920
 HZT  C21  C  CR15  0  -0.447  -3.8988   1.9463  -1.5799
 HZT  C22  C  CR15  0  -0.178  -4.3148   0.9238  -0.7767
 HZT  C4   C  CR16  0  -0.395   3.9560  -1.3857  -1.3673
 HZT  C5   C  CR16  0  -0.302   2.5956  -1.1017  -1.3529
 HZT  C6   C  CR6   0   0.101   2.0947  -0.0347  -0.6187
 HZT  F7   F  F     0  -0.313   6.1165  -0.8457  -0.6324
 HZT  N9   N  N     0  -0.563   0.0966   0.2309   0.7583
 HZT  N12  N  NR15  0  -0.454  -0.3841  -3.0330   0.0334
 HZT  N13  N  N     0  -0.246  -1.4121  -3.8085  -0.3078
 HZT  N15  N  N     0  -0.453  -2.0579  -2.2154   1.1243
 HZT  S16  S  S     0   1.393  -0.9052   1.4427   1.2474
 HZT  C18  C  CR5   0  -0.441  -2.2989   1.4503   0.1939
 HZT  O19  O  OS    0  -0.646  -0.2220   2.6972   0.9767
 HZT  S20  S  S2    0   0.297  -2.3885   2.5773  -1.0991
 HZT  C23  C  CR15  0  -0.146  -3.3890   0.6316   0.2531
 HZT  H1   H  HCR6  0   0.264   2.6001   1.5900   0.6914
 HZT  H2   H  HCR6  0   0.283   5.0241   1.1057   0.6770
 HZT  H3   H  HCH2  0   0.292   0.4595   1.2687  -1.0148
 HZT  H4   H  HCH2  0   0.276   0.0767  -0.4198  -1.2515
 HZT  H5   H  HCH2  0   0.318  -0.0993  -0.8937   2.5059
 HZT  H6   H  HCH2  0   0.302   1.1718  -1.3973   1.4224
 HZT  H7   H  HCR5  0   0.275  -3.4062  -3.6743   0.3215
 HZT  H8   H  HCR5  0   0.315  -4.4130   2.3703  -2.4290
 HZT  H9   H  HCR5  0   0.283  -5.2507   0.4024  -0.9116
 HZT  H10  H  HCR6  0   0.284   4.3454  -2.2197  -1.9361
 HZT  H11  H  HCR6  0   0.270   1.9236  -1.7219  -1.9343
 HZT  H12  H  HNR5  0   0.431   0.5416  -3.2239  -0.3220
 HZT  H13  H  HCR5  0   0.298  -3.5112  -0.1524   0.9856
 HZT  C8   C  CH2   0  -0.388   0.6223   0.2726  -0.6029

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
 HZT  F7   C3   single    1.342  0.020  1.342
 HZT  C4   C3   aromatic  1.379  0.020  1.379
 HZT  C4   C5   aromatic  1.390  0.020  1.390
 HZT  C3   C2   aromatic  1.384  0.020  1.384
 HZT  C5   C6   aromatic  1.389  0.020  1.389
 HZT  C2   C1   aromatic  1.385  0.020  1.385
 HZT  C6   C1   aromatic  1.393  0.020  1.393
 HZT  C6   C8   single    1.504  0.020  1.504
 HZT  C8   N9   single    1.460  0.020  1.460
 HZT  N13  C14  aromatic  1.312  0.020  1.312
 HZT  N13  N12  aromatic  1.332  0.020  1.332
 HZT  C14  N15  aromatic  1.349  0.020  1.349
 HZT  N12  C11  aromatic  1.337  0.020  1.337
 HZT  N15  C11  aromatic  1.316  0.020  1.316
 HZT  C11  C10  single    1.492  0.020  1.492
 HZT  N9   C10  single    1.454  0.020  1.454
 HZT  N9   S16  single    1.647  0.020  1.647
 HZT  S20  C21  aromatic  1.706  0.020  1.706
 HZT  S20  C18  aromatic  1.718  0.020  1.718
 HZT  O17  S16  double    1.451  0.020  1.451
 HZT  C21  C22  aromatic  1.365  0.020  1.365
 HZT  C18  S16  single    1.747  0.020  1.747
 HZT  C18  C23  aromatic  1.365  0.020  1.365
 HZT  S16  O19  double    1.454  0.020  1.454
 HZT  C22  C23  aromatic  1.415  0.020  1.415
 HZT  C1   H1   single    0.930  0.020  1.080
 HZT  C2   H2   single    0.930  0.020  1.080
 HZT  C8   H3   single    0.970  0.020  1.090
 HZT  C8   H4   single    0.970  0.020  1.090
 HZT  C10  H5   single    0.970  0.020  1.090
 HZT  C10  H6   single    0.970  0.020  1.090
 HZT  C14  H7   single    0.930  0.020  1.080
 HZT  C21  H8   single    0.930  0.020  1.080
 HZT  C22  H9   single    0.930  0.020  1.080
 HZT  C4   H10  single    0.930  0.020  1.080
 HZT  C5   H11  single    0.930  0.020  1.080
 HZT  N12  H12  single    0.860  0.020  1.020
 HZT  C23  H13  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
 HZT  H1   C1   C6   119.76  3.000
 HZT  H1   C1   C2   119.37  3.000
 HZT  C6   C1   C2   120.87  3.000
 HZT  H2   C2   C3   120.52  3.000
 HZT  H2   C2   C1   120.93  3.000
 HZT  C3   C2   C1   118.55  3.000
 HZT  F7   C3   C4   119.02  3.000
 HZT  C4   C3   C2   122.18  3.000
 HZT  F7   C3   C2   118.80  3.000
 HZT  H6   C10  H5   106.42  3.000
 HZT  H6   C10  N9   107.29  3.000
 HZT  H5   C10  N9   109.67  3.000
 HZT  H6   C10  C11  109.82  3.000
 HZT  H5   C10  C11  109.19  3.000
 HZT  N9   C10  C11  114.16  3.000
 HZT  N15  C11  N12  108.93  3.000
 HZT  N15  C11  C10  126.85  3.000
 HZT  N12  C11  C10  124.22  3.000
 HZT  H7   C14  N15  123.48  3.000
 HZT  H7   C14  N13  122.08  3.000
 HZT  N15  C14  N13  114.43  3.000
 HZT  H8   C21  S20  119.88  3.000
 HZT  H8   C21  C22  127.72  3.000
 HZT  S20  C21  C22  112.39  3.000
 HZT  H9   C22  C23  123.93  3.000
 HZT  H9   C22  C21  123.52  3.000
 HZT  C23  C22  C21  112.55  3.000
 HZT  H10  C4   C5   121.01  3.000
 HZT  H10  C4   C3   120.64  3.000
 HZT  C5   C4   C3   118.35  3.000
 HZT  H11  C5   C6   119.98  3.000
 HZT  H11  C5   C4   118.98  3.000
 HZT  C6   C5   C4   121.04  3.000
 HZT  C5   C6   C8   121.04  3.000
 HZT  C8   C6   C1   119.95  3.000
 HZT  C5   C6   C1   119.01  3.000
 HZT  S16  N9   C10  121.37  3.000
 HZT  S16  N9   C8   118.36  3.000
 HZT  C10  N9   C8   117.53  3.000
 HZT  H12  N12  N13  120.48  3.000
 HZT  H12  N12  C11  128.66  3.000
 HZT  N13  N12  C11  110.82  3.000
 HZT  N12  N13  C14  102.46  3.000
 HZT  C14  N15  C11  103.36  3.000
 HZT  O19  S16  C18  105.00  3.000
 HZT  O19  S16  N9   107.08  3.000
 HZT  C18  S16  N9   108.03  3.000
 HZT  O19  S16  O17  120.59  3.000
 HZT  C18  S16  O17  108.75  3.000
 HZT  N9   S16  O17  106.86  3.000
 HZT  C23  C18  S20  112.63  3.000
 HZT  C23  C18  S16  127.48  3.000
 HZT  S20  C18  S16  119.89  3.000
 HZT  C18  S20  C21   90.89  3.000
 HZT  H13  C23  C18  123.74  3.000
 HZT  H13  C23  C22  124.71  3.000
 HZT  C18  C23  C22  111.53  3.000
 HZT  H4   C8   H3   106.24  3.000
 HZT  H4   C8   N9   110.79  3.000
 HZT  H3   C8   N9   108.94  3.000
 HZT  H4   C8   C6   110.64  3.000
 HZT  H3   C8   C6   109.20  3.000
 HZT  N9   C8   C6   110.88  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
 HZT  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 HZT  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 HZT  CONST_03  C5   C4   C3   C2     0.00   0.0  0
 HZT  CONST_04  C5   C6   C1   C2     0.00   0.0  0
 HZT  CONST_05  C6   C5   C4   C3     0.00   0.0  0
 HZT  CONST_06  C6   C1   C2   C3     0.00   0.0  0
 HZT  CONST_07  C14  N13  N12  C11    0.00   0.0  0
 HZT  CONST_08  N13  C14  N15  C11    0.00   0.0  0
 HZT  CONST_09  N12  C11  N15  C14    0.00   0.0  0
 HZT  CONST_10  C23  C18  S20  C21    0.00   0.0  0
 HZT  CONST_11  C18  C23  C22  C21    0.00   0.0  0
 HZT  CONST_12  C18  S20  C21  C22    0.00   0.0  0
 HZT  CONST_13  S20  C18  C23  C22    0.00   0.0  0
 HZT  CONST_14  N15  C14  N13  N12    0.00   0.0  0
 HZT  CONST_15  N15  C11  N12  N13    0.00   0.0  0
 HZT  CONST_16  C23  C22  C21  S20    0.00   0.0  0
 HZT  CONST_17  F7   C3   C2   C1   180.00   0.0  0
 HZT  CONST_18  C8   C6   C1   C2   180.00   0.0  0
 HZT  CONST_19  C4   C5   C6   C8   180.00   0.0  0
 HZT  CONST_20  N13  N12  C11  C10  180.00   0.0  0
 HZT  CONST_21  C14  N15  C11  C10  180.00   0.0  0
 HZT  CONST_22  S16  C18  S20  C21  180.00   0.0  0
 HZT  CONST_23  S16  C18  C23  C22  180.00   0.0  0
 HZT  CONST_24  F7   C3   C4   C5   180.00   0.0  0
 HZT  CONST_25  H11  C5   C6   C1   180.00   0.0  0
 HZT  CONST_26  H10  C4   C3   C2   180.00   0.0  0
 HZT  CONST_27  H1   C1   C2   C3   180.00   0.0  0
 HZT  CONST_28  H7   C14  N15  C11  180.00   0.0  0
 HZT  CONST_29  H12  N12  N13  C14  180.00   0.0  0
 HZT  CONST_30  H13  C23  C22  C21  180.00   0.0  0
 HZT  CONST_31  H2   C2   C3   C4   180.00   0.0  0
 HZT  CONST_32  H8   C21  S20  C18  180.00   0.0  0
 HZT  CONST_33  H9   C22  C23  C18  180.00   0.0  0
 HZT  Var_01    N9   C8   C6   C1   -58.47  30.0  2
 HZT  Var_02    S20  C18  S16  O17  144.81  30.0  1
 HZT  Var_03    N12  C11  C10  N9    97.22  30.0  2
 HZT  Var_04    C11  C10  N9   C8   -67.93  30.0  3
 HZT  Var_05    C18  S16  N9   C8    59.71  30.0  3
 HZT  Var_06    C6   C8   N9   C10  -63.64  30.0  2

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
 HZT  plan-1  C10  0.020
 HZT  plan-1  C11  0.020
 HZT  plan-1  C14  0.020
 HZT  plan-1  N12  0.020
 HZT  plan-1  N13  0.020
 HZT  plan-1  N15  0.020
 HZT  plan-1  H7   0.020
 HZT  plan-1  H12  0.020
 HZT  plan-2  C21  0.020
 HZT  plan-2  C22  0.020
 HZT  plan-2  S16  0.020
 HZT  plan-2  C18  0.020
 HZT  plan-2  S20  0.020
 HZT  plan-2  C23  0.020
 HZT  plan-2  H8   0.020
 HZT  plan-2  H9   0.020
 HZT  plan-2  H13  0.020
 HZT  plan-3  C1   0.020
 HZT  plan-3  C2   0.020
 HZT  plan-3  C3   0.020
 HZT  plan-3  C4   0.020
 HZT  plan-3  C5   0.020
 HZT  plan-3  C6   0.020
 HZT  plan-3  F7   0.020
 HZT  plan-3  H1   0.020
 HZT  plan-3  H2   0.020
 HZT  plan-3  H10  0.020
 HZT  plan-3  H11  0.020
 HZT  plan-3  C8   0.020

