# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 05:21:31 2020
#   Inital geometry file: a 129 line input string
#   Ligand name: 5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-N-[(furan-2-yl)methyl]-2,4-dihydroxy-N-methylbenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(Cc1occc1)C(=O)c2cc(c(O)cc2O)C3=NNC(=O)N3c4ccccc4F
#
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
 6FJ  6FJ  5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-N-[(furan-2-yl)methyl]-2,4-dihydroxy-N-methylbenzamide  ligand  48  31  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6FJ
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
 6FJ  C1   C  CR16  0  -0.263  -1.6454  -2.5755  -0.5116
 6FJ  C2   C  CR6   0   0.379   0.5053   2.8880   0.6119
 6FJ  C3   C  CR16  0  -0.486  -0.7640   3.2720   1.0323
 6FJ  C7   C  CR6   0  -0.211   0.6667   1.7396  -0.1968
 6FJ  C8   C  CR5   0   0.456  -2.9245   0.7606  -0.7465
 6FJ  C14  C  CR5   0   0.646  -4.2771  -0.9745  -1.1725
 6FJ  C16  C  CR6   0   0.115  -2.2314  -1.4829   0.1128
 6FJ  C19  C  CR16  0  -0.233  -0.6062  -3.2075   1.5610
 6FJ  C20  C  C     0   0.595   2.0399   1.3630  -0.6046
 6FJ  C24  C  CR5   0   0.364   4.6471  -0.6662  -0.5041
 6FJ  C30  C  CR15  0  -0.373   5.2653  -1.8603  -0.3306
 6FJ  C4   C  CR6   0   0.393  -1.8883   2.5808   0.6104
 6FJ  C5   C  CR6   0  -0.123  -1.7547   1.4932  -0.2690
 6FJ  C6   C  CR16  0  -0.278  -0.4832   1.0973  -0.6464
 6FJ  N9   N  N     0  -0.258  -3.9329   1.2598  -1.3710
 6FJ  N10  N  NR5   0  -0.638  -3.0677  -0.6031  -0.5980
 6FJ  O12  O  OH1   0  -0.624   1.5356   3.6296   1.0032
 6FJ  N13  N  NR15  0  -0.522  -4.7519   0.2107  -1.6233
 6FJ  C17  C  CR6   0   0.559  -2.0030  -1.2808   1.4674
 6FJ  C18  C  CR16  0  -0.414  -1.1842  -2.1174   2.1974
 6FJ  N21  N  NT    0  -0.449   2.3412   0.0879  -0.9056
 6FJ  O22  O  O     0  -0.537   2.9045   2.2511  -0.6628
 6FJ  C23  C  CH2   0  -0.435   3.6417  -0.2062  -1.4978
 6FJ  C25  C  CR16  0  -0.266  -0.8414  -3.4422   0.2130
 6FJ  C26  C  CH3   0  -0.551   1.5756  -1.0836  -0.5242
 6FJ  O27  O  O     0  -0.400   5.0657   0.2061   0.4385
 6FJ  C28  C  CR15  0  -0.006   5.9586  -0.4342   1.2212
 6FJ  C29  C  CR15  0  -0.335   6.1283  -1.7076   0.7976
 6FJ  F31  F  F     0  -0.295  -2.5947  -0.2448   2.0689
 6FJ  H1   H  HCR6  0   0.288  -1.8140  -2.7361  -1.5680
 6FJ  H2   H  HCR6  0   0.288  -0.8634   4.1359   1.6799
 6FJ  H3   H  HCR6  0   0.278   0.0314  -3.8735   2.1260
 6FJ  H4   H  HCR5  0   0.265   5.1219  -2.7423  -0.9342
 6FJ  H5   H  HCR6  0   0.295  -0.3938   0.2772  -1.3461
 6FJ  H6   H  HOH1  0   0.486  -3.0901   3.6622   1.6133
 6FJ  H7   H  HOH1  0   0.479   2.3135   3.3388   0.4703
 6FJ  H8   H  HNR5  0   0.431  -5.6191   0.3504  -2.1167
 6FJ  H9   H  HCR6  0   0.292  -1.0148  -1.9250   3.2486
 6FJ  H10  H  HCH2  0   0.290   3.9957   0.6675  -2.0430
 6FJ  H11  H  HCH2  0   0.291   3.5022  -1.0053  -2.2279
 6FJ  H12  H  HCR6  0   0.273  -0.3886  -4.2915  -0.2792
 6FJ  H13  H  HCH3  0   0.267   2.2569  -1.8301  -0.1146
 6FJ  H14  H  HCH3  0   0.264   0.8489  -0.8573   0.2504
 6FJ  H15  H  HCH3  0   0.256   1.0633  -1.5282  -1.3782
 6FJ  H16  H  HCR5  0   0.279   6.3881   0.1343   2.0302
 6FJ  H17  H  HCR5  0   0.264   6.7816  -2.4469   1.2312
 6FJ  O15  O  O     0  -0.495  -4.7629  -2.0877  -1.2321
 6FJ  O11  O  OH1   0  -0.602  -3.1179   2.9181   0.9997

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
 6FJ  N13  C14  single    1.354  0.020  1.354
 6FJ  N13  N9   single    1.355  0.020  1.355
 6FJ  O15  C14  double    1.216  0.020  1.216
 6FJ  C14  N10  single    1.389  0.020  1.389
 6FJ  N9   C8   double    1.287  0.020  1.287
 6FJ  N10  C8   single    1.379  0.020  1.379
 6FJ  N10  C16  single    1.407  0.020  1.407
 6FJ  C8   C5   single    1.461  0.020  1.461
 6FJ  C28  C29  aromatic  1.353  0.020  1.353
 6FJ  C28  O27  aromatic  1.349  0.020  1.349
 6FJ  F31  C17  single    1.336  0.020  1.336
 6FJ  C29  C30  aromatic  1.429  0.020  1.429
 6FJ  C16  C17  aromatic  1.388  0.020  1.388
 6FJ  C16  C1   aromatic  1.388  0.020  1.388
 6FJ  O27  C24  aromatic  1.351  0.020  1.351
 6FJ  C5   C6   aromatic  1.384  0.020  1.384
 6FJ  C5   C4   aromatic  1.405  0.020  1.405
 6FJ  O11  C4   single    1.333  0.020  1.333
 6FJ  C17  C18  aromatic  1.380  0.020  1.380
 6FJ  C30  C24  aromatic  1.356  0.020  1.356
 6FJ  C6   C7   aromatic  1.392  0.020  1.392
 6FJ  C4   C3   aromatic  1.385  0.020  1.385
 6FJ  C1   C25  aromatic  1.387  0.020  1.387
 6FJ  C24  C23  single    1.487  0.020  1.487
 6FJ  C18  C19  aromatic  1.388  0.020  1.388
 6FJ  C26  N21  single    1.451  0.020  1.451
 6FJ  C7   C20  single    1.481  0.020  1.481
 6FJ  C7   C2   aromatic  1.414  0.020  1.414
 6FJ  C3   C2   aromatic  1.391  0.020  1.391
 6FJ  N21  C23  single    1.459  0.020  1.459
 6FJ  N21  C20  single    1.344  0.020  1.344
 6FJ  C25  C19  aromatic  1.388  0.020  1.388
 6FJ  C20  O22  double    1.241  0.020  1.241
 6FJ  C2   O12  single    1.328  0.020  1.328
 6FJ  C1   H1   single    0.930  0.020  1.080
 6FJ  C3   H2   single    0.930  0.020  1.080
 6FJ  C19  H3   single    0.930  0.020  1.080
 6FJ  C30  H4   single    0.930  0.020  1.080
 6FJ  C6   H5   single    0.930  0.020  1.080
 6FJ  O11  H6   single    0.850  0.020  0.980
 6FJ  O12  H7   single    0.850  0.020  0.980
 6FJ  N13  H8   single    0.860  0.020  1.020
 6FJ  C18  H9   single    0.930  0.020  1.080
 6FJ  C23  H10  single    0.970  0.020  1.090
 6FJ  C23  H11  single    0.970  0.020  1.090
 6FJ  C25  H12  single    0.930  0.020  1.080
 6FJ  C26  H13  single    0.970  0.020  1.090
 6FJ  C26  H14  single    0.970  0.020  1.090
 6FJ  C26  H15  single    0.970  0.020  1.090
 6FJ  C28  H16  single    0.930  0.020  1.080
 6FJ  C29  H17  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
 6FJ  H1   C1   C25  120.53  3.000
 6FJ  H1   C1   C16  119.36  3.000
 6FJ  C25  C1   C16  120.11  3.000
 6FJ  O12  C2   C7   122.24  3.000
 6FJ  O12  C2   C3   117.68  3.000
 6FJ  C7   C2   C3   120.08  3.000
 6FJ  H2   C3   C4   120.33  3.000
 6FJ  H2   C3   C2   118.95  3.000
 6FJ  C4   C3   C2   120.71  3.000
 6FJ  C6   C7   C20  124.04  3.000
 6FJ  C20  C7   C2   118.03  3.000
 6FJ  C6   C7   C2   117.73  3.000
 6FJ  N10  C8   N9   110.76  3.000
 6FJ  N10  C8   C5   122.95  3.000
 6FJ  N9   C8   C5   126.28  3.000
 6FJ  O15  C14  N13  130.15  3.000
 6FJ  O15  C14  N10  127.79  3.000
 6FJ  N13  C14  N10  102.06  3.000
 6FJ  C17  C16  N10  119.99  3.000
 6FJ  C17  C16  C1   118.94  3.000
 6FJ  N10  C16  C1   121.06  3.000
 6FJ  H3   C19  C25  120.20  3.000
 6FJ  H3   C19  C18  119.32  3.000
 6FJ  C25  C19  C18  120.48  3.000
 6FJ  O22  C20  N21  120.81  3.000
 6FJ  O22  C20  C7   118.49  3.000
 6FJ  N21  C20  C7   120.70  3.000
 6FJ  O27  C24  C23  118.44  3.000
 6FJ  C23  C24  C30  131.79  3.000
 6FJ  O27  C24  C30  109.77  3.000
 6FJ  H4   C30  C29  127.58  3.000
 6FJ  H4   C30  C24  126.03  3.000
 6FJ  C29  C30  C24  106.40  3.000
 6FJ  O11  C4   C5   117.79  3.000
 6FJ  O11  C4   C3   122.23  3.000
 6FJ  C5   C4   C3   119.97  3.000
 6FJ  C6   C5   C4   118.65  3.000
 6FJ  C4   C5   C8   121.12  3.000
 6FJ  C6   C5   C8   120.21  3.000
 6FJ  H5   C6   C5   117.98  3.000
 6FJ  H5   C6   C7   119.38  3.000
 6FJ  C5   C6   C7   122.61  3.000
 6FJ  N13  N9   C8   105.29  3.000
 6FJ  C16  N10  C14  124.00  3.000
 6FJ  C16  N10  C8   127.67  3.000
 6FJ  C14  N10  C8   108.07  3.000
 6FJ  H7   O12  C2   106.73  3.000
 6FJ  H8   N13  N9   120.28  3.000
 6FJ  H8   N13  C14  125.89  3.000
 6FJ  N9   N13  C14  113.82  3.000
 6FJ  F31  C17  C18  119.66  3.000
 6FJ  C18  C17  C16  121.71  3.000
 6FJ  F31  C17  C16  118.63  3.000
 6FJ  H9   C18  C17  119.95  3.000
 6FJ  H9   C18  C19  121.31  3.000
 6FJ  C17  C18  C19  118.73  3.000
 6FJ  C26  N21  C23  114.49  3.000
 6FJ  C23  N21  C20  118.81  3.000
 6FJ  C26  N21  C20  126.07  3.000
 6FJ  H11  C23  H10  107.10  3.000
 6FJ  H11  C23  N21  107.77  3.000
 6FJ  H10  C23  N21  109.35  3.000
 6FJ  H11  C23  C24  107.88  3.000
 6FJ  H10  C23  C24  111.29  3.000
 6FJ  N21  C23  C24  113.20  3.000
 6FJ  H12  C25  C19  120.26  3.000
 6FJ  H12  C25  C1   119.74  3.000
 6FJ  C19  C25  C1   120.00  3.000
 6FJ  H15  C26  H14  109.22  3.000
 6FJ  H15  C26  H13  107.97  3.000
 6FJ  H14  C26  H13  107.03  3.000
 6FJ  H15  C26  N21  111.79  3.000
 6FJ  H14  C26  N21  111.87  3.000
 6FJ  H13  C26  N21  108.77  3.000
 6FJ  C28  O27  C24  107.67  3.000
 6FJ  H16  C28  C29  132.96  3.000
 6FJ  H16  C28  O27  116.67  3.000
 6FJ  C29  C28  O27  110.37  3.000
 6FJ  H17  C29  C28  126.58  3.000
 6FJ  H17  C29  C30  127.63  3.000
 6FJ  C28  C29  C30  105.79  3.000
 6FJ  H6   O11  C4   110.75  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
 6FJ  CONST_01  C18  C17  C16  C1      0.00   0.0  0
 6FJ  CONST_02  C18  C19  C25  C1      0.00   0.0  0
 6FJ  CONST_03  C5   C6   C7   C2      0.00   0.0  0
 6FJ  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 6FJ  CONST_05  C6   C5   C4   C3      0.00   0.0  0
 6FJ  CONST_06  C6   C7   C2   C3      0.00   0.0  0
 6FJ  CONST_07  C4   C5   C6   C7      0.00   0.0  0
 6FJ  CONST_08  C4   C3   C2   C7      0.00   0.0  0
 6FJ  CONST_09  C19  C18  C17  C16     0.00   0.0  0
 6FJ  CONST_10  C19  C25  C1   C16     0.00   0.0  0
 6FJ  CONST_11  C29  C28  O27  C24     0.00   0.0  0
 6FJ  CONST_12  C28  C29  C30  C24     0.00   0.0  0
 6FJ  CONST_13  O27  C28  C29  C30     0.00   0.0  0
 6FJ  CONST_14  C28  O27  C24  C30     0.00   0.0  0
 6FJ  CONST_15  C25  C1   C16  C17     0.00   0.0  0
 6FJ  CONST_16  C25  C19  C18  C17     0.00   0.0  0
 6FJ  CONST_17  C29  C30  C24  O27     0.00   0.0  0
 6FJ  CONST_18  C8   C5   C4   C3    180.00   0.0  0
 6FJ  CONST_19  C8   C5   C6   C7    180.00   0.0  0
 6FJ  CONST_20  C18  C17  C16  N10   180.00   0.0  0
 6FJ  CONST_21  C25  C1   C16  N10   180.00   0.0  0
 6FJ  CONST_22  C14  N13  N9   C8      0.00   0.0  0
 6FJ  CONST_23  N13  C14  N10  C8      0.00   0.0  0
 6FJ  CONST_24  N9   C8   N10  C14     0.00   0.0  0
 6FJ  CONST_25  C5   C8   N10  C14   180.00   0.0  0
 6FJ  CONST_26  N13  C14  N10  C16   180.00   0.0  0
 6FJ  CONST_27  N9   C8   N10  C16   180.00   0.0  0
 6FJ  CONST_28  C5   C8   N10  C16     0.00   0.0  0
 6FJ  CONST_29  N13  N9   C8   C5    180.00   0.0  0
 6FJ  CONST_30  N10  C14  N13  N9      0.00   0.0  0
 6FJ  CONST_31  N13  N9   C8   N10     0.00   0.0  0
 6FJ  CONST_32  F31  C17  C16  C1    180.00   0.0  0
 6FJ  CONST_33  O11  C4   C3   C2    180.00   0.0  0
 6FJ  CONST_34  C20  C7   C2   C3    180.00   0.0  0
 6FJ  CONST_35  O11  C4   C5   C8      0.00   0.0  0
 6FJ  CONST_36  F31  C17  C18  C19   180.00   0.0  0
 6FJ  CONST_37  C5   C6   C7   C20   180.00   0.0  0
 6FJ  CONST_38  O12  C2   C3   C4    180.00   0.0  0
 6FJ  CONST_39  O11  C4   C5   C6    180.00   0.0  0
 6FJ  CONST_40  O12  C2   C7   C6    180.00   0.0  0
 6FJ  CONST_41  F31  C17  C16  N10     0.00   0.0  0
 6FJ  CONST_42  C28  O27  C24  C23   180.00   0.0  0
 6FJ  CONST_43  C29  C30  C24  C23   180.00   0.0  0
 6FJ  CONST_44  O15  C14  N10  C8    180.00   0.0  0
 6FJ  CONST_45  O15  C14  N10  C16     0.00   0.0  0
 6FJ  CONST_46  O15  C14  N13  N9    180.00   0.0  0
 6FJ  CONST_47  H3   C19  C25  C1    180.00   0.0  0
 6FJ  CONST_48  H5   C6   C7   C2    180.00   0.0  0
 6FJ  CONST_49  H2   C3   C2   C7    180.00   0.0  0
 6FJ  CONST_50  H9   C18  C17  C16   180.00   0.0  0
 6FJ  CONST_51  H12  C25  C1   C16   180.00   0.0  0
 6FJ  CONST_52  H1   C1   C25  C19   180.00   0.0  0
 6FJ  CONST_53  H16  C28  O27  C24   180.00   0.0  0
 6FJ  CONST_54  H17  C29  C30  C24   180.00   0.0  0
 6FJ  CONST_55  H4   C30  C24  O27   180.00   0.0  0
 6FJ  CONST_56  H8   N13  N9   C8    180.00   0.0  0
 6FJ  CONST_58  C23  N21  C20  C7    180.00   0.0  0
 6FJ  CONST_60  C23  N21  C20  O22     0.00   0.0  0
 6FJ  Var_01    C14  N10  C16  C1     63.45  30.0  3
 6FJ  Var_02    N9   C8   C5   C4     56.91  30.0  2
 6FJ  Var_03    N21  C20  C7   C2    154.34  30.0  2
 6FJ  Var_04    N21  C23  C24  C30   113.16  30.0  2
 6FJ  Var_05    C24  C23  N21  C20    97.54  30.0  3
 6FJ  Var_06    H13  C26  N21  C20  -132.37  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
 6FJ  plan-1  C8   0.020
 6FJ  plan-1  C14  0.020
 6FJ  plan-1  C16  0.020
 6FJ  plan-1  C5   0.020
 6FJ  plan-1  N9   0.020
 6FJ  plan-1  N10  0.020
 6FJ  plan-1  N13  0.020
 6FJ  plan-1  H8   0.020
 6FJ  plan-1  O15  0.020
 6FJ  plan-2  C24  0.020
 6FJ  plan-2  C30  0.020
 6FJ  plan-2  C23  0.020
 6FJ  plan-2  O27  0.020
 6FJ  plan-2  C28  0.020
 6FJ  plan-2  C29  0.020
 6FJ  plan-2  H4   0.020
 6FJ  plan-2  H16  0.020
 6FJ  plan-2  H17  0.020
 6FJ  plan-3  C1   0.020
 6FJ  plan-3  C16  0.020
 6FJ  plan-3  C19  0.020
 6FJ  plan-3  N10  0.020
 6FJ  plan-3  C17  0.020
 6FJ  plan-3  C18  0.020
 6FJ  plan-3  C25  0.020
 6FJ  plan-3  F31  0.020
 6FJ  plan-3  H1   0.020
 6FJ  plan-3  H3   0.020
 6FJ  plan-3  H9   0.020
 6FJ  plan-3  H12  0.020
 6FJ  plan-4  C2   0.020
 6FJ  plan-4  C3   0.020
 6FJ  plan-4  C7   0.020
 6FJ  plan-4  C8   0.020
 6FJ  plan-4  C20  0.020
 6FJ  plan-4  C4   0.020
 6FJ  plan-4  C5   0.020
 6FJ  plan-4  C6   0.020
 6FJ  plan-4  O12  0.020
 6FJ  plan-4  H2   0.020
 6FJ  plan-4  H5   0.020
 6FJ  plan-4  O11  0.020
 6FJ  plan-5  C7   0.020
 6FJ  plan-5  C20  0.020
 6FJ  plan-5  N21  0.020
 6FJ  plan-5  O22  0.020
 6FJ  plan-5  C23  0.020
 6FJ  plan-5  C26  0.020

