# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 07:56:27 2020
#   Inital geometry file: a 135 line input string
#   Ligand name: 2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-N-[(thiophen-2-yl)methyl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(Cc1sccc1)C(=O)c2cc(c(O)cc2O)C3=NNC(=O)N3c4ccccc4C
#
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
 6GW  6GW  2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-N-[(thiophen-2-yl)methyl]benzamide  ligand  51  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_6GW
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
 6GW  C1   C  CR16  0  -0.235  -2.1511  -2.2287   1.0942
 6GW  C2   C  CR6   0   0.371   0.5783   2.8506  -0.1729
 6GW  C3   C  CR16  0  -0.490  -0.5833   3.5793   0.0324
 6GW  C7   C  CR6   0  -0.173   0.5186   1.4518  -0.2314
 6GW  C8   C  CR5   0   0.593  -3.1968   0.8902   0.2189
 6GW  C14  C  CR5   0   0.646  -4.8662  -0.6031   0.3152
 6GW  C16  C  CR6   0   0.182  -2.6380  -1.5709  -0.0249
 6GW  C19  C  CR16  0  -0.224  -0.9456  -3.7212  -0.3398
 6GW  C21  C  C     0   0.538   1.7149   0.6275  -0.5653
 6GW  C24  C  CH2   0  -0.407   2.9921  -1.3746  -0.1784
 6GW  C27  C  CH3   0  -0.536   1.5164  -0.5555   1.6108
 6GW  C30  C  CR15  0  -0.185   6.4323  -0.9890   1.3259
 6GW  C31  C  CR15  0  -0.234   5.1649  -1.6131   1.1606
 6GW  C4   C  CR6   0   0.371  -1.8177   2.9506   0.1619
 6GW  C5   C  CR6   0  -0.114  -1.8987   1.5384   0.0965
 6GW  C6   C  CR16  0  -0.274  -0.7096   0.8354  -0.0897
 6GW  N9   N  N     0  -0.387  -4.2866   1.5697   0.4024
 6GW  N10  N  NR5   0  -0.682  -3.4915  -0.4508   0.1597
 6GW  O12  O  OH1   0  -0.601   1.7732   3.4341  -0.2894
 6GW  N13  N  NR15  0  -0.496  -5.2922   0.6717   0.4605
 6GW  C17  C  CR6   0   0.107  -2.3130  -1.9763  -1.3200
 6GW  C18  C  CR16  0  -0.307  -1.4510  -3.0613  -1.4517
 6GW  N22  N  NT    0  -0.429   1.9822  -0.4190   0.2453
 6GW  O23  O  O     0  -0.484   2.3726   0.8514  -1.5731
 6GW  C25  C  CR5   0  -0.131   4.3763  -0.9918   0.2381
 6GW  C26  C  CR16  0  -0.277  -1.2990  -3.3113   0.9378
 6GW  S28  S  S2    0   0.215   5.1845   0.3747  -0.4367
 6GW  C29  C  CR15  0  -0.472   6.5792   0.0992   0.5226
 6GW  H1   H  HCR6  0   0.274  -2.4272  -1.8808   2.0814
 6GW  H2   H  HCR6  0   0.287  -0.5451   4.6611   0.0961
 6GW  H3   H  HCR6  0   0.265  -0.2751  -4.5599  -0.4732
 6GW  H4   H  HCH3  0   0.248  -2.5747  -0.1957  -2.5072
 6GW  H5   H  HCH3  0   0.261  -2.4501  -1.6829  -3.4364
 6GW  H6   H  HCH3  0   0.257  -3.9346  -1.3063  -2.5693
 6GW  H7   H  HCH2  0   0.280   2.7513  -2.3385   0.2727
 6GW  H8   H  HCH2  0   0.282   2.9284  -1.5071  -1.2578
 6GW  H9   H  HCH3  0   0.247   0.8078  -1.3800   1.7125
 6GW  H10  H  HCH3  0   0.257   2.3676  -0.7522   2.2650
 6GW  H11  H  HCH3  0   0.266   1.0405   0.3565   1.9568
 6GW  H13  H  HCR5  0   0.264   4.8489  -2.4957   1.7004
 6GW  H14  H  HCR6  0   0.278  -0.7303  -0.2420  -0.1393
 6GW  H16  H  HOH1  0   0.484   1.6929   4.3927  -0.2163
 6GW  H17  H  HNR5  0   0.434  -6.2425   0.9760   0.5989
 6GW  H18  H  HCR6  0   0.261  -1.1717  -3.3940  -2.4435
 6GW  H19  H  HCR6  0   0.269  -0.9110  -3.8243   1.8074
 6GW  H20  H  HCR5  0   0.292   7.4322   0.7562   0.4467
 6GW  C20  C  CH3   0  -0.728  -2.8459  -1.2528  -2.5189
 6GW  O15  O  O     0  -0.489  -5.4924  -1.6440   0.3138
 6GW  O11  O  OH1   0  -0.622  -2.8741   3.7365   0.3484
 6GW  H12  H  HCR5  0   0.264   7.1928  -1.3354   2.0109
 6GW  H15  H  HOH1  0   0.484  -3.6904   3.1938   0.4240

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
 6GW  O12  C2   single    1.335  0.020  1.335
 6GW  O23  C21  double    1.224  0.020  1.224
 6GW  C2   C3   aromatic  1.387  0.020  1.387
 6GW  C2   C7   aromatic  1.401  0.020  1.401
 6GW  C21  C7   single    1.491  0.020  1.491
 6GW  C21  N22  single    1.350  0.020  1.350
 6GW  C3   C4   aromatic  1.391  0.020  1.391
 6GW  C24  N22  single    1.453  0.020  1.453
 6GW  C24  C25  single    1.495  0.020  1.495
 6GW  C7   C6   aromatic  1.382  0.020  1.382
 6GW  N22  C27  single    1.449  0.020  1.449
 6GW  C26  C19  aromatic  1.388  0.020  1.388
 6GW  C26  C1   aromatic  1.387  0.020  1.387
 6GW  C19  C18  aromatic  1.388  0.020  1.388
 6GW  C4   O11  single    1.330  0.020  1.330
 6GW  C4   C5   aromatic  1.416  0.020  1.416
 6GW  C1   C16  aromatic  1.386  0.020  1.386
 6GW  C18  C17  aromatic  1.392  0.020  1.392
 6GW  C25  C31  aromatic  1.363  0.020  1.363
 6GW  C25  S28  aromatic  1.725  0.020  1.725
 6GW  C6   C5   aromatic  1.394  0.020  1.394
 6GW  C31  C30  aromatic  1.422  0.020  1.422
 6GW  C5   C8   single    1.456  0.020  1.456
 6GW  C16  C17  aromatic  1.395  0.020  1.395
 6GW  C16  N10  single    1.420  0.020  1.420
 6GW  C17  C20  single    1.498  0.020  1.498
 6GW  S28  C29  aromatic  1.715  0.020  1.715
 6GW  C30  C29  aromatic  1.361  0.020  1.361
 6GW  C8   N10  single    1.374  0.020  1.374
 6GW  C8   N9   double    1.297  0.020  1.297
 6GW  N10  C14  single    1.392  0.020  1.392
 6GW  N9   N13  single    1.349  0.020  1.349
 6GW  C14  O15  double    1.215  0.020  1.215
 6GW  C14  N13  single    1.352  0.020  1.352
 6GW  C1   H1   single    0.930  0.020  1.080
 6GW  C3   H2   single    0.930  0.020  1.080
 6GW  C19  H3   single    0.930  0.020  1.080
 6GW  C20  H4   single    0.970  0.020  1.090
 6GW  C20  H5   single    0.970  0.020  1.090
 6GW  C20  H6   single    0.970  0.020  1.090
 6GW  C24  H7   single    0.970  0.020  1.090
 6GW  C24  H8   single    0.970  0.020  1.090
 6GW  C27  H9   single    0.970  0.020  1.090
 6GW  C27  H10  single    0.970  0.020  1.090
 6GW  C27  H11  single    0.970  0.020  1.090
 6GW  C30  H12  single    0.930  0.020  1.080
 6GW  C31  H13  single    0.930  0.020  1.080
 6GW  C6   H14  single    0.930  0.020  1.080
 6GW  O11  H15  single    0.850  0.020  0.980
 6GW  O12  H16  single    0.850  0.020  0.980
 6GW  N13  H17  single    0.860  0.020  1.020
 6GW  C18  H18  single    0.930  0.020  1.080
 6GW  C26  H19  single    0.930  0.020  1.080
 6GW  C29  H20  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
 6GW  H1   C1   C26  120.69  3.000
 6GW  H1   C1   C16  119.61  3.000
 6GW  C26  C1   C16  119.68  3.000
 6GW  O12  C2   C7   118.09  3.000
 6GW  C7   C2   C3   119.68  3.000
 6GW  O12  C2   C3   122.22  3.000
 6GW  H2   C3   C4   118.46  3.000
 6GW  H2   C3   C2   120.23  3.000
 6GW  C4   C3   C2   121.30  3.000
 6GW  C6   C7   C21  119.32  3.000
 6GW  C6   C7   C2   118.62  3.000
 6GW  C21  C7   C2   121.82  3.000
 6GW  N10  C8   N9   109.69  3.000
 6GW  N9   C8   C5   121.85  3.000
 6GW  N10  C8   C5   128.46  3.000
 6GW  O15  C14  N13  130.22  3.000
 6GW  N13  C14  N10  102.71  3.000
 6GW  O15  C14  N10  127.07  3.000
 6GW  C17  C16  N10  119.32  3.000
 6GW  N10  C16  C1   118.70  3.000
 6GW  C17  C16  C1   121.97  3.000
 6GW  H3   C19  C26  120.02  3.000
 6GW  H3   C19  C18  119.69  3.000
 6GW  C26  C19  C18  120.29  3.000
 6GW  O23  C21  N22  121.98  3.000
 6GW  N22  C21  C7   116.93  3.000
 6GW  O23  C21  C7   120.96  3.000
 6GW  H8   C24  H7   106.81  3.000
 6GW  H8   C24  C25  111.17  3.000
 6GW  H7   C24  C25  108.38  3.000
 6GW  H8   C24  N22  109.16  3.000
 6GW  H7   C24  N22  107.88  3.000
 6GW  C25  C24  N22  113.19  3.000
 6GW  H11  C27  H10  107.60  3.000
 6GW  H11  C27  H9   108.68  3.000
 6GW  H10  C27  H9   108.31  3.000
 6GW  H11  C27  N22  111.24  3.000
 6GW  H10  C27  N22  109.34  3.000
 6GW  H9   C27  N22  111.56  3.000
 6GW  H12  C30  C29  123.69  3.000
 6GW  H12  C30  C31  124.06  3.000
 6GW  C29  C30  C31  112.24  3.000
 6GW  H13  C31  C25  122.72  3.000
 6GW  H13  C31  C30  124.08  3.000
 6GW  C25  C31  C30  113.20  3.000
 6GW  O11  C4   C5   123.39  3.000
 6GW  C5   C4   C3   119.81  3.000
 6GW  O11  C4   C3   116.79  3.000
 6GW  C6   C5   C4   117.41  3.000
 6GW  C6   C5   C8   123.18  3.000
 6GW  C4   C5   C8   119.41  3.000
 6GW  H14  C6   C5   119.58  3.000
 6GW  H14  C6   C7   117.25  3.000
 6GW  C5   C6   C7   123.17  3.000
 6GW  N13  N9   C8   106.47  3.000
 6GW  C16  N10  C14  121.46  3.000
 6GW  C14  N10  C8   108.29  3.000
 6GW  C16  N10  C8   130.26  3.000
 6GW  H16  O12  C2   110.69  3.000
 6GW  H17  N13  N9   120.52  3.000
 6GW  H17  N13  C14  126.64  3.000
 6GW  N9   N13  C14  112.83  3.000
 6GW  C18  C17  C20  121.40  3.000
 6GW  C20  C17  C16  121.30  3.000
 6GW  C18  C17  C16  117.29  3.000
 6GW  H18  C18  C17  119.07  3.000
 6GW  H18  C18  C19  119.58  3.000
 6GW  C17  C18  C19  121.35  3.000
 6GW  C27  N22  C24  115.85  3.000
 6GW  C27  N22  C21  125.09  3.000
 6GW  C24  N22  C21  118.17  3.000
 6GW  S28  C25  C31  110.78  3.000
 6GW  S28  C25  C24  121.84  3.000
 6GW  C31  C25  C24  127.38  3.000
 6GW  H19  C26  C19  120.59  3.000
 6GW  H19  C26  C1   120.01  3.000
 6GW  C19  C26  C1   119.41  3.000
 6GW  C29  S28  C25   92.01  3.000
 6GW  H20  C29  S28  120.38  3.000
 6GW  H20  C29  C30  127.85  3.000
 6GW  S28  C29  C30  111.77  3.000
 6GW  H6   C20  H5   107.74  3.000
 6GW  H6   C20  H4   107.22  3.000
 6GW  H5   C20  H4   107.55  3.000
 6GW  H6   C20  C17  111.60  3.000
 6GW  H5   C20  C17  110.77  3.000
 6GW  H4   C20  C17  111.76  3.000
 6GW  H15  O11  C4   110.13  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
 6GW  CONST_01  C18  C19  C26  C1     0.00   0.0  0
 6GW  CONST_02  C18  C17  C16  C1     0.00   0.0  0
 6GW  CONST_03  C5   C4   C3   C2     0.00   0.0  0
 6GW  CONST_04  C5   C6   C7   C2     0.00   0.0  0
 6GW  CONST_05  C6   C7   C2   C3     0.00   0.0  0
 6GW  CONST_06  C6   C5   C4   C3     0.00   0.0  0
 6GW  CONST_07  C4   C3   C2   C7     0.00   0.0  0
 6GW  CONST_08  C4   C5   C6   C7     0.00   0.0  0
 6GW  CONST_09  C19  C26  C1   C16    0.00   0.0  0
 6GW  CONST_10  C19  C18  C17  C16    0.00   0.0  0
 6GW  CONST_11  S28  C25  C31  C30    0.00   0.0  0
 6GW  CONST_12  C25  S28  C29  C30    0.00   0.0  0
 6GW  CONST_13  C29  S28  C25  C31    0.00   0.0  0
 6GW  CONST_14  S28  C29  C30  C31    0.00   0.0  0
 6GW  CONST_15  C26  C19  C18  C17    0.00   0.0  0
 6GW  CONST_16  C26  C1   C16  C17    0.00   0.0  0
 6GW  CONST_17  C29  C30  C31  C25    0.00   0.0  0
 6GW  CONST_18  C8   C5   C4   C3   180.00   0.0  0
 6GW  CONST_19  C8   C5   C6   C7   180.00   0.0  0
 6GW  CONST_20  C26  C1   C16  N10  180.00   0.0  0
 6GW  CONST_21  C18  C17  C16  N10  180.00   0.0  0
 6GW  CONST_22  N13  C14  N10  C8     0.00   0.0  0
 6GW  CONST_23  C14  N13  N9   C8     0.00   0.0  0
 6GW  CONST_24  C5   C8   N10  C14  180.00   0.0  0
 6GW  CONST_25  N9   C8   N10  C14    0.00   0.0  0
 6GW  CONST_26  C5   C8   N10  C16    0.00   0.0  0
 6GW  CONST_27  N9   C8   N10  C16  180.00   0.0  0
 6GW  CONST_28  N13  C14  N10  C16  180.00   0.0  0
 6GW  CONST_29  N13  N9   C8   C5   180.00   0.0  0
 6GW  CONST_30  N10  C14  N13  N9     0.00   0.0  0
 6GW  CONST_31  N13  N9   C8   N10    0.00   0.0  0
 6GW  CONST_32  C20  C17  C16  C1   180.00   0.0  0
 6GW  CONST_33  O11  C4   C3   C2   180.00   0.0  0
 6GW  CONST_34  C21  C7   C2   C3   180.00   0.0  0
 6GW  CONST_35  O11  C4   C5   C8     0.00   0.0  0
 6GW  CONST_36  C20  C17  C18  C19  180.00   0.0  0
 6GW  CONST_37  N10  C16  C17  C20    0.00   0.0  0
 6GW  CONST_38  C5   C6   C7   C21  180.00   0.0  0
 6GW  CONST_39  C30  C31  C25  C24  180.00   0.0  0
 6GW  CONST_40  C29  S28  C25  C24  180.00   0.0  0
 6GW  CONST_41  O12  C2   C3   C4   180.00   0.0  0
 6GW  CONST_42  O12  C2   C7   C6   180.00   0.0  0
 6GW  CONST_43  O11  C4   C5   C6   180.00   0.0  0
 6GW  CONST_44  O15  C14  N10  C8   180.00   0.0  0
 6GW  CONST_45  O15  C14  N10  C16    0.00   0.0  0
 6GW  CONST_46  O15  C14  N13  N9   180.00   0.0  0
 6GW  CONST_47  H3   C19  C26  C1   180.00   0.0  0
 6GW  CONST_48  H14  C6   C7   C2   180.00   0.0  0
 6GW  CONST_49  H2   C3   C2   C7   180.00   0.0  0
 6GW  CONST_50  H19  C26  C1   C16  180.00   0.0  0
 6GW  CONST_51  H18  C18  C17  C16  180.00   0.0  0
 6GW  CONST_52  H1   C1   C26  C19  180.00   0.0  0
 6GW  CONST_53  H20  C29  C30  C31  180.00   0.0  0
 6GW  CONST_54  H12  C30  C31  C25  180.00   0.0  0
 6GW  CONST_55  H13  C31  C25  S28  180.00   0.0  0
 6GW  CONST_56  H17  N13  N9   C8   180.00   0.0  0
 6GW  CONST_57  C24  N22  C21  C7   180.00   0.0  0
 6GW  CONST_59  O23  C21  N22  C24    0.00   0.0  0
 6GW  Var_01    C8   N10  C16  C1    93.64  30.0  2
 6GW  Var_02    N10  C8   C5   C4   178.76  30.0  2
 6GW  Var_03    O23  C21  C7   C2   -52.63  30.0  2
 6GW  Var_04    N22  C24  C25  C31  111.29  30.0  2
 6GW  Var_05    H4   C20  C17  C16   57.53  30.0  2
 6GW  Var_06    C25  C24  N22  C21   87.61  30.0  1
 6GW  Var_07    H9   C27  N22  C21  113.33  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
 6GW  plan-1  C8   0.020
 6GW  plan-1  C14  0.020
 6GW  plan-1  C16  0.020
 6GW  plan-1  C5   0.020
 6GW  plan-1  N9   0.020
 6GW  plan-1  N10  0.020
 6GW  plan-1  N13  0.020
 6GW  plan-1  H17  0.020
 6GW  plan-1  O15  0.020
 6GW  plan-2  C24  0.020
 6GW  plan-2  C30  0.020
 6GW  plan-2  C31  0.020
 6GW  plan-2  C25  0.020
 6GW  plan-2  S28  0.020
 6GW  plan-2  C29  0.020
 6GW  plan-2  H13  0.020
 6GW  plan-2  H20  0.020
 6GW  plan-2  H12  0.020
 6GW  plan-3  C2   0.020
 6GW  plan-3  C3   0.020
 6GW  plan-3  C7   0.020
 6GW  plan-3  C8   0.020
 6GW  plan-3  C21  0.020
 6GW  plan-3  C4   0.020
 6GW  plan-3  C5   0.020
 6GW  plan-3  C6   0.020
 6GW  plan-3  O12  0.020
 6GW  plan-3  H2   0.020
 6GW  plan-3  H14  0.020
 6GW  plan-3  O11  0.020
 6GW  plan-4  C1   0.020
 6GW  plan-4  C16  0.020
 6GW  plan-4  C19  0.020
 6GW  plan-4  N10  0.020
 6GW  plan-4  C17  0.020
 6GW  plan-4  C18  0.020
 6GW  plan-4  C26  0.020
 6GW  plan-4  H1   0.020
 6GW  plan-4  H3   0.020
 6GW  plan-4  H18  0.020
 6GW  plan-4  H19  0.020
 6GW  plan-4  C20  0.020
 6GW  plan-5  C7   0.020
 6GW  plan-5  C21  0.020
 6GW  plan-5  C24  0.020
 6GW  plan-5  C27  0.020
 6GW  plan-5  N22  0.020
 6GW  plan-5  O23  0.020

