# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 12:34:54 2020
#   Inital geometry file: a 129 line input string
#   Ligand name: 5-chloro-N-[1-(2-{[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]amino}-2-oxoethyl)-1H-1,2,4-triazol-3-yl]thiophene-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1cc(ccc1NC(=O)Cn2cnc(NC(=O)c3sc(Cl)cc3)n2)N4C=CC=CC4=O
#
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
 H21  H21  5-chloro-N-[1-(2-{[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]amino}-2-oxoethyl)-1H-1,2,4-triazol-3-yl]thiophene-2-carboxamide  ligand  46  32  .  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_H21
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
 H21  F3    F   F     0  -0.296  -3.5988   9.3036  19.9312
 H21  C17   C   CR6   0   0.541  -4.8594   8.8970  19.7735
 H21  C11   C   CR16  0  -0.430  -5.1244   7.8886  18.8722
 H21  C9    C   CR6   0   0.307  -6.4282   7.4326  18.7506
 H21  N1    N   NR6   0  -0.615  -6.7197   6.3665  17.8494
 H21  C21   C   CR16  0   0.049  -7.0455   5.1480  18.3665
 H21  C29   C   CR16  0  -0.399  -7.3604   4.1018  17.5677
 H21  C30   C   CR16  0  -0.117  -7.3444   4.3048  16.1666
 H21  C23   C   CR16  0  -0.452  -7.0234   5.5159  15.6438
 H21  C8    C   CR6   0   0.554  -6.6903   6.6395  16.4781
 H21  O25   O   O     0  -0.500  -6.4030   7.7611  16.0789
 H21  C26   C   CR16  0  -0.273  -7.4454   7.9791  19.5150
 H21  C28   C   CR16  0  -0.289  -7.1559   9.0029  20.4037
 H21  C16   C   CR6   0   0.169  -5.8604   9.4802  20.5426
 H21  N15   N   NH1   0  -0.722  -5.5705  10.5006  21.4630
 H21  C14   C   C     0   0.534  -5.0282  11.6832  21.0997
 H21  O27   O   O     0  -0.458  -4.7076  11.9576  19.9620
 H21  C22   C   CH2   0  -0.402  -4.8777  12.7258  22.1971
 H21  N4    N   NR5   0  -0.295  -4.9124  12.2192  23.5409
 H21  C20   C   CR15  0   0.129  -5.8315  12.4029  24.4905
 H21  C5    C   C     0   0.560  -2.4074   9.8630  25.9992
 H21  O24   O   O     0  -0.438  -1.8034   9.8396  24.9446
 H21  C2    C   CR5   0  -0.307  -1.8839   9.1557  27.1768
 H21  C12   C   CR15  0  -0.215  -2.3527   9.0219  28.4539
 H21  C19   C   CR15  0  -0.116  -1.5099   8.2363  29.2727
 H21  S3    S   S2    0   0.333  -0.3958   8.3178  26.9518
 H21  C10   C   CR5   0  -0.248  -0.4200   7.7958  28.5830
 H21  CL1   CL  CL    0  -0.062   0.8383   6.8226  29.1921
 H21  N2    N   N     0  -0.488  -5.4643  11.7964  25.5937
 H21  N5    N   N     0  -0.272  -3.8960  11.4745  24.0169
 H21  C1    C   CR5   0   0.568  -4.2793  11.2476  25.2490
 H21  H11   H   HCR6  0   0.296  -4.3199   7.4506  18.2962
 H21  H26   H   HCR6  0   0.283  -8.4609   7.6216  19.4117
 H21  H21   H   HCR6  0   0.315  -7.0277   5.0747  19.4444
 H21  H29   H   HCR6  0   0.281  -7.6117   3.1463  18.0013
 H21  H30   H   HCR6  0   0.282  -7.5913   3.4836  15.5060
 H21  H23   H   HCR6  0   0.277  -7.0137   5.6801  14.5749
 H21  H28   H   HCR6  0   0.290  -7.9474   9.4444  20.9947
 H21  H15   H   HNH1  0   0.416  -5.9271  10.3818  22.3983
 H21  H221  H   HCH2  0   0.316  -3.9409  13.2574  22.0351
 H21  H222  H   HCH2  0   0.317  -5.6877  13.4478  22.0853
 H21  H20   H   HCR5  0   0.316  -6.7346  12.9740  24.3396
 H21  H7    H   HNH1  0   0.424  -4.0222  10.4926  27.0965
 H21  H12   H   HCR5  0   0.282  -3.2695   9.4612  28.8224
 H21  H19   H   HCR5  0   0.300  -1.7014   8.0115  30.3110
 H21  N7    N   NH1   0  -0.743  -3.5833  10.5181  26.1891

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
 H21  F3   C17   single    1.334  0.020  1.334
 H21  C17  C11   aromatic  1.378  0.020  1.378
 H21  C17  C16   aromatic  1.390  0.020  1.390
 H21  C11  C9    aromatic  1.387  0.020  1.387
 H21  C9   N1    single    1.426  0.020  1.426
 H21  C9   C26   aromatic  1.385  0.020  1.385
 H21  N1   C21   single    1.363  0.020  1.363
 H21  N1   C8    single    1.399  0.020  1.399
 H21  C21  C29   double    1.353  0.020  1.353
 H21  C29  C30   single    1.416  0.020  1.416
 H21  C30  C23   double    1.358  0.020  1.358
 H21  C23  C8    single    1.439  0.020  1.439
 H21  C8   O25   double    1.225  0.020  1.225
 H21  C26  C28   aromatic  1.386  0.020  1.386
 H21  C28  C16   aromatic  1.388  0.020  1.388
 H21  C16  N15   single    1.404  0.020  1.404
 H21  N15  C14   single    1.351  0.020  1.351
 H21  C14  O27   double    1.213  0.020  1.213
 H21  C14  C22   single    1.521  0.020  1.521
 H21  C22  N4    single    1.436  0.020  1.436
 H21  N4   C20   aromatic  1.334  0.020  1.334
 H21  N4   N5    aromatic  1.347  0.020  1.347
 H21  C20  N2    aromatic  1.311  0.020  1.311
 H21  N7   C5    single    1.359  0.020  1.359
 H21  N7   C1    single    1.379  0.020  1.379
 H21  C5   O24   double    1.216  0.020  1.216
 H21  C5   C2    single    1.470  0.020  1.470
 H21  C2   C12   aromatic  1.367  0.020  1.367
 H21  C2   S3    aromatic  1.723  0.020  1.723
 H21  C12  C19   aromatic  1.413  0.020  1.413
 H21  C19  C10   aromatic  1.363  0.020  1.363
 H21  S3   C10   aromatic  1.713  0.020  1.713
 H21  C10  CL1   single    1.703  0.020  1.703
 H21  N2   C1    aromatic  1.351  0.020  1.351
 H21  N5   C1    aromatic  1.310  0.020  1.310
 H21  C11  H11   single    0.930  0.020  1.080
 H21  C26  H26   single    0.930  0.020  1.080
 H21  C21  H21   single    0.930  0.020  1.080
 H21  C29  H29   single    0.930  0.020  1.080
 H21  C30  H30   single    0.930  0.020  1.080
 H21  C23  H23   single    0.930  0.020  1.080
 H21  C28  H28   single    0.930  0.020  1.080
 H21  N15  H15   single    0.860  0.020  1.020
 H21  C22  H221  single    0.970  0.020  1.090
 H21  C22  H222  single    0.970  0.020  1.090
 H21  C20  H20   single    0.930  0.020  1.080
 H21  N7   H7    single    0.860  0.020  1.020
 H21  C12  H12   single    0.930  0.020  1.080
 H21  C19  H19   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
 H21  C16   C17  C11   122.02  3.000
 H21  C16   C17  F3    119.15  3.000
 H21  C11   C17  F3    118.82  3.000
 H21  H11   C11  C9    121.29  3.000
 H21  H11   C11  C17   120.09  3.000
 H21  C9    C11  C17   118.60  3.000
 H21  C26   C9   N1    119.58  3.000
 H21  C26   C9   C11   120.83  3.000
 H21  N1    C9   C11   119.57  3.000
 H21  C8    N1   C21   123.47  3.000
 H21  C8    N1   C9    118.00  3.000
 H21  C21   N1   C9    118.52  3.000
 H21  H21   C21  C29   122.69  3.000
 H21  H21   C21  N1    115.79  3.000
 H21  C29   C21  N1    121.52  3.000
 H21  H29   C29  C30   121.82  3.000
 H21  H29   C29  C21   120.11  3.000
 H21  C30   C29  C21   118.07  3.000
 H21  H30   C30  C23   119.71  3.000
 H21  H30   C30  C29   119.51  3.000
 H21  C23   C30  C29   120.77  3.000
 H21  H23   C23  C8    116.91  3.000
 H21  H23   C23  C30   121.21  3.000
 H21  C8    C23  C30   121.89  3.000
 H21  O25   C8   C23   125.50  3.000
 H21  O25   C8   N1    120.22  3.000
 H21  C23   C8   N1    114.29  3.000
 H21  H26   C26  C28   120.09  3.000
 H21  H26   C26  C9    120.43  3.000
 H21  C28   C26  C9    119.47  3.000
 H21  H28   C28  C16   119.20  3.000
 H21  H28   C28  C26   119.92  3.000
 H21  C16   C28  C26   120.87  3.000
 H21  N15   C16  C28   120.54  3.000
 H21  N15   C16  C17   121.24  3.000
 H21  C28   C16  C17   118.19  3.000
 H21  H15   N15  C14   119.66  3.000
 H21  H15   N15  C16   116.71  3.000
 H21  C14   N15  C16   122.87  3.000
 H21  C22   C14  O27   119.69  3.000
 H21  C22   C14  N15   116.47  3.000
 H21  O27   C14  N15   123.79  3.000
 H21  H222  C22  H221  107.48  3.000
 H21  H222  C22  N4    108.14  3.000
 H21  H221  C22  N4    109.40  3.000
 H21  H222  C22  C14   107.83  3.000
 H21  H221  C22  C14   108.20  3.000
 H21  N4    C22  C14   115.51  3.000
 H21  N5    N4   C20   110.15  3.000
 H21  N5    N4   C22   120.48  3.000
 H21  C20   N4   C22   129.34  3.000
 H21  H20   C20  N2    126.64  3.000
 H21  H20   C20  N4    123.35  3.000
 H21  N2    C20  N4    110.01  3.000
 H21  C2    C5   O24   120.59  3.000
 H21  C2    C5   N7    115.34  3.000
 H21  O24   C5   N7    124.07  3.000
 H21  S3    C2   C12   111.75  3.000
 H21  S3    C2   C5    115.92  3.000
 H21  C12   C2   C5    132.33  3.000
 H21  H12   C12  C19   122.27  3.000
 H21  H12   C12  C2    124.70  3.000
 H21  C19   C12  C2    113.02  3.000
 H21  H19   C19  C10   124.15  3.000
 H21  H19   C19  C12   124.55  3.000
 H21  C10   C19  C12   111.30  3.000
 H21  C10   S3   C2     90.67  3.000
 H21  CL1   C10  S3    120.28  3.000
 H21  CL1   C10  C19   126.47  3.000
 H21  S3    C10  C19   113.25  3.000
 H21  C1    N2   C20   102.65  3.000
 H21  C1    N5   N4    101.97  3.000
 H21  N5    C1   N2    115.23  3.000
 H21  N5    C1   N7    125.82  3.000
 H21  N2    C1   N7    118.95  3.000
 H21  H7    N7   C1    114.03  3.000
 H21  H7    N7   C5    119.35  3.000
 H21  C1    N7   C5    126.62  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
 H21  CONST_01  C26  C9   C11  C17     0.00   0.0  0
 H21  CONST_02  C26  C28  C16  C17     0.00   0.0  0
 H21  CONST_03  C28  C16  C17  C11     0.00   0.0  0
 H21  CONST_04  C28  C26  C9   C11     0.00   0.0  0
 H21  CONST_05  C16  C17  C11  C9      0.00   0.0  0
 H21  CONST_06  C16  C28  C26  C9      0.00   0.0  0
 H21  CONST_07  C1   N2   C20  N4      0.00   0.0  0
 H21  CONST_08  N2   C1   N5   N4      0.00   0.0  0
 H21  CONST_09  C1   N5   N4   C20     0.00   0.0  0
 H21  CONST_10  N5   C1   N2   C20     0.00   0.0  0
 H21  CONST_11  C10  C19  C12  C2      0.00   0.0  0
 H21  CONST_12  C19  C10  S3   C2      0.00   0.0  0
 H21  CONST_13  C10  S3   C2   C12     0.00   0.0  0
 H21  CONST_14  S3   C10  C19  C12     0.00   0.0  0
 H21  CONST_15  S3   C2   C12  C19     0.00   0.0  0
 H21  CONST_16  N5   N4   C20  N2      0.00   0.0  0
 H21  CONST_17  N1   C9   C11  C17   180.00   0.0  0
 H21  CONST_18  C28  C26  C9   N1    180.00   0.0  0
 H21  CONST_19  C23  C8   N1   C9    180.00   0.0  0
 H21  CONST_20  C23  C8   N1   C21     0.00   0.0  0
 H21  CONST_21  C9   C11  C17  F3    180.00   0.0  0
 H21  CONST_22  C28  C16  C17  F3    180.00   0.0  0
 H21  CONST_23  N15  C16  C17  C11   180.00   0.0  0
 H21  CONST_24  N15  C16  C28  C26   180.00   0.0  0
 H21  CONST_25  N2   C20  N4   C22   180.00   0.0  0
 H21  CONST_26  C1   N5   N4   C22   180.00   0.0  0
 H21  CONST_27  N7   C1   N5   N4    180.00   0.0  0
 H21  CONST_28  N7   C1   N2   C20   180.00   0.0  0
 H21  CONST_29  C19  C12  C2   C5    180.00   0.0  0
 H21  CONST_30  C10  S3   C2   C5    180.00   0.0  0
 H21  CONST_31  CL1  C10  S3   C2    180.00   0.0  0
 H21  CONST_32  CL1  C10  C19  C12   180.00   0.0  0
 H21  CONST_33  O25  C8   N1   C9      0.00   0.0  0
 H21  CONST_34  O25  C8   N1   C21   180.00   0.0  0
 H21  CONST_35  H28  C28  C16  C17   180.00   0.0  0
 H21  CONST_36  H26  C26  C9   C11   180.00   0.0  0
 H21  CONST_37  H11  C11  C9   N1      0.00   0.0  0
 H21  CONST_38  H19  C19  C12  C2    180.00   0.0  0
 H21  CONST_39  H12  C12  C2   S3    180.00   0.0  0
 H21  CONST_40  H20  C20  N4   N5    180.00   0.0  0
 H21  CONST_41  C1   N7   C5   C2    180.00   0.0  0
 H21  CONST_44  N2   C1   N7   C5    180.00   0.0  0
 H21  CONST_45  N5   C1   N7   C5      0.00   0.0  0
 H21  CONST_47  H7   N7   C1   N2      0.00   0.0  0
 H21  CONST_48  O27  C14  N15  C16     0.00   0.0  0
 H21  CONST_49  C22  C14  N15  C16   180.00   0.0  0
 H21  CONST_50  C1   N7   C5   O24     0.00   0.0  0
 H21  Var_01    C21  N1   C9   C11   109.08  30.0  2
 H21  Var_02    C20  N4   C22  C14  -112.46  30.0  2
 H21  Var_03    C12  C2   C5   N7     -0.04  30.0  2
 H21  Var_04    N4   C22  C14  N15    19.39  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
 H21  plan-1  C22  0.020
 H21  plan-1  N4   0.020
 H21  plan-1  C20  0.020
 H21  plan-1  N2   0.020
 H21  plan-1  N5   0.020
 H21  plan-1  C1   0.020
 H21  plan-1  H20  0.020
 H21  plan-1  N7   0.020
 H21  plan-2  C5   0.020
 H21  plan-2  C2   0.020
 H21  plan-2  C12  0.020
 H21  plan-2  C19  0.020
 H21  plan-2  S3   0.020
 H21  plan-2  C10  0.020
 H21  plan-2  CL1  0.020
 H21  plan-2  H12  0.020
 H21  plan-2  H19  0.020
 H21  plan-3  F3   0.020
 H21  plan-3  C17  0.020
 H21  plan-3  C11  0.020
 H21  plan-3  C9   0.020
 H21  plan-3  N1   0.020
 H21  plan-3  C26  0.020
 H21  plan-3  C28  0.020
 H21  plan-3  C16  0.020
 H21  plan-3  N15  0.020
 H21  plan-3  H11  0.020
 H21  plan-3  H26  0.020
 H21  plan-3  H28  0.020
 H21  plan-4  C9   0.020
 H21  plan-4  N1   0.020
 H21  plan-4  C21  0.020
 H21  plan-4  C29  0.020
 H21  plan-4  C30  0.020
 H21  plan-4  C23  0.020
 H21  plan-4  C8   0.020
 H21  plan-4  O25  0.020
 H21  plan-4  H21  0.020
 H21  plan-4  H29  0.020
 H21  plan-4  H30  0.020
 H21  plan-4  H23  0.020
 H21  plan-5  C16  0.020
 H21  plan-5  N15  0.020
 H21  plan-5  C14  0.020
 H21  plan-5  O27  0.020
 H21  plan-5  C22  0.020
 H21  plan-5  H15  0.020
 H21  plan-6  C5   0.020
 H21  plan-6  O24  0.020
 H21  plan-6  C2   0.020
 H21  plan-6  C1   0.020
 H21  plan-6  H7   0.020
 H21  plan-6  N7   0.020

