# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 04:46:50 2020
#   Inital geometry file: a 137 line input string
#   Ligand name: 2-[6-chloro-3-{[2,2-difluoro-2-(1-oxidopyridin-2-yl)ethyl]amino}-2-oxopyrazin-1(2H)-yl]-N-[5-chloro-2-(1H-tetrazol-1-yl)benzyl]acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [O-][n+]1ccccc1C(F)(F)CNC2=NC=C(Cl)N(CC(=O)NCc3cc(Cl)ccc3n4cnnn4)C2=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
 170  170  2-[6-chloro-3-{[2,2-difluoro-2-(1-oxidopyridin-2-yl)ethyl]amino}-2-oxopyrazin-1(2H)-yl]-N-[5-chloro-2-(1H-tetrazol-1-yl)benzyl]acetamide  ligand  54  37  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_170
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
 170  C8    C   CR16   0  -0.368   7.7275   0.9182   0.8403
 170  C2    C   CR6    0   0.167   7.1917  -0.2247   0.2766
 170  N1    N   NR6    1  -0.066   7.9267  -0.9747  -0.5898
 170  C4    C   CR16   0  -0.026   9.1978  -0.6018  -0.8724
 170  C5    C   CR16   0  -0.346   9.7605   0.5234  -0.3191
 170  C6    C   CR16   0  -0.129   9.0233   1.3085   0.5518
 170  C11   C   CT     0   0.791   5.7742  -0.6699   0.5531
 170  C1    C   CH2    0  -0.394   4.8317  -0.5271  -0.6369
 170  N18   N   NH1    0  -0.662   3.4917  -0.9097  -0.3139
 170  C21   C   CR6    0   0.394   2.5338  -0.0398   0.0586
 170  C22   C   CR6    0   0.512   1.2101  -0.6559   0.2937
 170  N23   N   NR6    0  -0.504   0.2424   0.2157   0.7110
 170  C24   C   CR6    0   0.227   0.4952   1.5729   0.7730
 170  C25   C   CR16   0  -0.140   1.7272   2.0461   0.5104
 170  N3    N   N      0  -0.425   2.7575   1.2290   0.1666
 170  O28   O   OC     0  -0.472   1.0083  -1.8514   0.1422
 170  CL2   CL  CL     0  -0.057  -0.8017   2.6134   1.1845
 170  C33   C   CH2    0  -0.482  -1.0773  -0.3239   0.9469
 170  C34   C   C      0   0.563  -1.9281  -0.2366  -0.3157
 170  N37   N   NH1    0  -0.642  -3.1610  -0.7491  -0.1670
 170  O38   O   O      0  -0.464  -1.5071   0.2619  -1.3409
 170  C39   C   CH2    0  -0.337  -4.1049  -0.8593  -1.2574
 170  C40   C   CR6    0   0.094  -5.5201  -0.7420  -0.7577
 170  C43   C   CR16   0  -0.277  -6.4092  -1.7846  -0.9784
 170  C44   C   CR6    0  -0.013  -7.7110  -1.7127  -0.5051
 170  C45   C   CR16   0  -0.229  -8.1591  -0.6095   0.2001
 170  C50   C   CR6    0   0.304  -5.9842   0.3724  -0.0593
 170  C47   C   CR16   0  -0.259  -7.2835   0.4421   0.4147
 170  F1    F   F      0  -0.337   5.7617  -1.9470   1.0200
 170  F2    F   F      0  -0.327   5.2962   0.0841   1.5811
 170  CL1   CL  CL     0  -0.105  -8.7858  -3.0327  -0.7951
 170  O1    O   O     -1  -0.554   7.4402  -2.0138  -1.1328
 170  N14   N   N      0  -0.324  -3.9911   3.0427   1.0888
 170  N13   N   N      0  -0.118  -3.8994   3.1050  -0.2417
 170  N12   N   N      0  -0.078  -4.5724   2.1782  -0.7946
 170  N11   N   NR5    0  -0.394  -5.1259   1.4721   0.1862
 170  C46   C   CR15   0   0.145  -4.7585   2.0193   1.3489
 170  H8    H   HCR6   0   0.299   7.1225   1.5080   1.5119
 170  H4    H   HCR6   0   0.319   9.7193  -1.2492  -1.5609
 170  H5    H   HCR6   0   0.298  10.7784   0.7717  -0.5831
 170  H6    H   HCR6   0   0.288   9.4414   2.2002   0.9951
 170  H11   H   HCH2   0   0.281   4.8512   0.5106  -0.9711
 170  H12   H   HCH2   0   0.297   5.1974  -1.1461  -1.4535
 170  HN1   H   HNH1   0   0.410   3.2296  -1.8781  -0.3979
 170  H25   H   HCR6   0   0.283   1.9296   3.1065   0.5651
 170  H331  H   HCH2   0   0.327  -0.9777  -1.3638   1.2540
 170  H332  H   HCH2   0   0.320  -1.5567   0.2011   1.7718
 170  H37   H   HNH1   0   0.415  -3.3679  -1.2690   0.6730
 170  H391  H   HCH2   0   0.286  -3.8897  -0.0798  -1.9866
 170  H392  H   HCH2   0   0.282  -3.9902  -1.8157  -1.7726
 170  H43   H   HCR6   0   0.294  -6.0758  -2.6642  -1.5134
 170  H45   H   HCR6   0   0.297  -9.1735  -0.5572   0.5693
 170  H47   H   HCR6   0   0.299  -7.6232   1.3236   0.9420
 170  H46   H   HCR5   0   0.336  -5.0531   1.6503   2.3172

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
 170  C8   C2    aromatic  1.382  0.020  1.382
 170  C8   C6    aromatic  1.384  0.020  1.384
 170  C8   H8    single    0.930  0.020  1.080
 170  C2   N1    aromatic  1.361  0.020  1.361
 170  C2   C11   single    1.511  0.020  1.511
 170  N1   C4    aromatic  1.354  0.020  1.354
 170  N1   O1    single    1.269  0.020  1.269
 170  C4   C5    aromatic  1.374  0.020  1.374
 170  C4   H4    single    0.930  0.020  1.080
 170  C5   C6    aromatic  1.385  0.020  1.385
 170  C5   H5    single    0.930  0.020  1.080
 170  C6   H6    single    0.930  0.020  1.080
 170  C11  C1    single    1.525  0.020  1.525
 170  C11  F1    single    1.360  0.020  1.360
 170  C11  F2    single    1.362  0.020  1.362
 170  C1   N18   single    1.430  0.020  1.430
 170  C1   H11   single    0.970  0.020  1.090
 170  C1   H12   single    0.970  0.020  1.090
 170  N18  C21   single    1.346  0.020  1.346
 170  N18  HN1   single    0.860  0.020  1.020
 170  C21  C22   aromatic  1.479  0.020  1.479
 170  C21  N3    aromatic  1.293  0.020  1.293
 170  C22  N23   aromatic  1.368  0.020  1.368
 170  C22  O28   double    1.222  0.020  1.222
 170  N23  C24   aromatic  1.382  0.020  1.382
 170  N23  C33   single    1.445  0.020  1.445
 170  C24  C25   aromatic  1.346  0.020  1.346
 170  C24  CL2   single    1.713  0.020  1.713
 170  C25  N3    aromatic  1.359  0.020  1.359
 170  C25  H25   single    0.930  0.020  1.080
 170  C33  C34   single    1.525  0.020  1.525
 170  C33  H331  single    0.970  0.020  1.090
 170  C33  H332  single    0.970  0.020  1.090
 170  C34  N37   single    1.343  0.020  1.343
 170  C34  O38   double    1.215  0.020  1.215
 170  N37  C39   single    1.446  0.020  1.446
 170  N37  H37   single    0.860  0.020  1.020
 170  C39  C40   single    1.505  0.020  1.505
 170  C39  H391  single    0.970  0.020  1.090
 170  C39  H392  single    0.970  0.020  1.090
 170  C40  C43   aromatic  1.388  0.020  1.388
 170  C40  C50   aromatic  1.395  0.020  1.395
 170  C43  C44   aromatic  1.387  0.020  1.387
 170  C43  H43   single    0.930  0.020  1.080
 170  C44  C45   aromatic  1.384  0.020  1.384
 170  C44  CL1   single    1.727  0.020  1.727
 170  C45  C47   aromatic  1.385  0.020  1.385
 170  C45  H45   single    0.930  0.020  1.080
 170  C50  C47   aromatic  1.385  0.020  1.385
 170  C50  N11   single    1.416  0.020  1.416
 170  C47  H47   single    0.930  0.020  1.080
 170  N14  N13   aromatic  1.335  0.020  1.335
 170  N14  C46   aromatic  1.305  0.020  1.305
 170  N13  N12   aromatic  1.272  0.020  1.272
 170  N12  N11   aromatic  1.329  0.020  1.329
 170  N11  C46   aromatic  1.337  0.020  1.337
 170  C46  H46   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
 170  H8    C8   C6    120.03  3.000
 170  H8    C8   C2    119.23  3.000
 170  C6    C8   C2    120.74  3.000
 170  C11   C2   N1    117.42  3.000
 170  C11   C2   C8    122.17  3.000
 170  N1    C2   C8    120.38  3.000
 170  O1    N1   C4    119.72  3.000
 170  O1    N1   C2    121.09  3.000
 170  C4    N1   C2    119.19  3.000
 170  H4    C4   C5    123.36  3.000
 170  H4    C4   N1    114.93  3.000
 170  C5    C4   N1    121.71  3.000
 170  H5    C5   C6    121.66  3.000
 170  H5    C5   C4    118.39  3.000
 170  C6    C5   C4    119.95  3.000
 170  H6    C6   C5    121.33  3.000
 170  H6    C6   C8    120.66  3.000
 170  C5    C6   C8    118.01  3.000
 170  F2    C11  F1    104.93  3.000
 170  F2    C11  C1    108.69  3.000
 170  F1    C11  C1    110.50  3.000
 170  F2    C11  C2    107.71  3.000
 170  F1    C11  C2    110.38  3.000
 170  C1    C11  C2    114.17  3.000
 170  H12   C1   H11   107.78  3.000
 170  H12   C1   N18   109.40  3.000
 170  H11   C1   N18   109.91  3.000
 170  H12   C1   C11   108.95  3.000
 170  H11   C1   C11   108.50  3.000
 170  N18   C1   C11   112.19  3.000
 170  HN1   N18  C21   117.34  3.000
 170  HN1   N18  C1    118.83  3.000
 170  C21   N18  C1    123.79  3.000
 170  N3    C21  C22   123.40  3.000
 170  N3    C21  N18   122.27  3.000
 170  C22   C21  N18   114.31  3.000
 170  O28   C22  N23   122.99  3.000
 170  O28   C22  C21   122.40  3.000
 170  N23   C22  C21   114.61  3.000
 170  C33   N23  C24   121.76  3.000
 170  C33   N23  C22   117.26  3.000
 170  C24   N23  C22   120.67  3.000
 170  CL2   C24  C25   121.77  3.000
 170  CL2   C24  N23   117.96  3.000
 170  C25   C24  N23   120.27  3.000
 170  H25   C25  N3    117.43  3.000
 170  H25   C25  C24   120.43  3.000
 170  N3    C25  C24   122.14  3.000
 170  C25   N3   C21   118.68  3.000
 170  H332  C33  H331  106.69  3.000
 170  H332  C33  C34   110.73  3.000
 170  H331  C33  C34   109.83  3.000
 170  H332  C33  N23   110.22  3.000
 170  H331  C33  N23   108.60  3.000
 170  C34   C33  N23   110.67  3.000
 170  O38   C34  N37   124.60  3.000
 170  O38   C34  C33   121.92  3.000
 170  N37   C34  C33   113.48  3.000
 170  H37   N37  C39   117.03  3.000
 170  H37   N37  C34   118.47  3.000
 170  C39   N37  C34   122.99  3.000
 170  H392  C39  H391  106.86  3.000
 170  H392  C39  C40   108.87  3.000
 170  H391  C39  C40   110.63  3.000
 170  H392  C39  N37   110.71  3.000
 170  H391  C39  N37   108.74  3.000
 170  C40   C39  N37   110.94  3.000
 170  C50   C40  C43   117.82  3.000
 170  C50   C40  C39   122.77  3.000
 170  C43   C40  C39   119.40  3.000
 170  H43   C43  C44   120.00  3.000
 170  H43   C43  C40   119.46  3.000
 170  C44   C43  C40   120.53  3.000
 170  CL1   C44  C45   119.57  3.000
 170  CL1   C44  C43   119.16  3.000
 170  C45   C44  C43   121.28  3.000
 170  H45   C45  C47   120.25  3.000
 170  H45   C45  C44   121.10  3.000
 170  C47   C45  C44   118.65  3.000
 170  N11   C50  C47   118.04  3.000
 170  N11   C50  C40   120.37  3.000
 170  C47   C50  C40   121.59  3.000
 170  H47   C47  C50   120.16  3.000
 170  H47   C47  C45   119.71  3.000
 170  C50   C47  C45   120.12  3.000
 170  C46   N14  N13   105.99  3.000
 170  N12   N13  N14   111.28  3.000
 170  N11   N12  N13   106.66  3.000
 170  C46   N11  N12   108.05  3.000
 170  C46   N11  C50   129.44  3.000
 170  N12   N11  C50   122.47  3.000
 170  H46   C46  N11   124.50  3.000
 170  H46   C46  N14   127.48  3.000
 170  N11   C46  N14   108.02  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
 170  CONST_01  C4   N1   C2   C8      0.00   0.0  0
 170  CONST_02  C4   C5   C6   C8      0.00   0.0  0
 170  CONST_03  C5   C6   C8   C2      0.00   0.0  0
 170  CONST_04  C5   C4   N1   C2      0.00   0.0  0
 170  CONST_05  C6   C8   C2   N1      0.00   0.0  0
 170  CONST_06  C6   C5   C4   N1      0.00   0.0  0
 170  CONST_07  C24  N23  C22  C21     0.00   0.0  0
 170  CONST_08  C24  C25  N3   C21     0.00   0.0  0
 170  CONST_09  C25  N3   C21  C22     0.00   0.0  0
 170  CONST_10  C25  C24  N23  C22     0.00   0.0  0
 170  CONST_11  N3   C21  C22  N23     0.00   0.0  0
 170  CONST_12  N3   C25  C24  N23     0.00   0.0  0
 170  CONST_13  C45  C44  C43  C40     0.00   0.0  0
 170  CONST_14  C45  C47  C50  C40     0.00   0.0  0
 170  CONST_17  C47  C50  C40  C43     0.00   0.0  0
 170  CONST_18  N11  C50  C40  C43   180.00   0.0  0
 170  CONST_19  C47  C45  C44  C43     0.00   0.0  0
 170  CONST_20  C50  C40  C43  C44     0.00   0.0  0
 170  CONST_21  C50  C47  C45  C44     0.00   0.0  0
 170  CONST_22  N11  C50  C47  C45   180.00   0.0  0
 170  CONST_23  N13  N12  N11  C50   180.00   0.0  0
 170  CONST_24  N14  C46  N11  C50   180.00   0.0  0
 170  CONST_27  N11  N12  N13  N14     0.00   0.0  0
 170  CONST_28  N12  N11  C46  N14     0.00   0.0  0
 170  CONST_29  N11  C46  N14  N13     0.00   0.0  0
 170  CONST_30  C46  N11  N12  N13     0.00   0.0  0
 170  CONST_31  C46  N14  N13  N12     0.00   0.0  0
 170  CONST_32  O1   N1   C2   C8    180.00   0.0  0
 170  CONST_33  C11  C2   N1   C4    180.00   0.0  0
 170  CONST_34  O1   N1   C4   C5    180.00   0.0  0
 170  CONST_35  C11  C2   C8   C6    180.00   0.0  0
 170  CONST_36  N23  C22  C21  N18   180.00   0.0  0
 170  CONST_37  C25  N3   C21  N18   180.00   0.0  0
 170  CONST_38  C33  N23  C22  C21   180.00   0.0  0
 170  CONST_39  CL2  C24  N23  C22   180.00   0.0  0
 170  CONST_40  O28  C22  N23  C24   180.00   0.0  0
 170  CONST_41  C33  N23  C24  C25   180.00   0.0  0
 170  CONST_42  O28  C22  C21  N3    180.00   0.0  0
 170  CONST_43  CL2  C24  C25  N3    180.00   0.0  0
 170  CONST_44  C44  C43  C40  C39   180.00   0.0  0
 170  CONST_45  C47  C50  C40  C39   180.00   0.0  0
 170  CONST_46  N11  C50  C40  C39     0.00   0.0  0
 170  CONST_47  CL1  C44  C43  C40   180.00   0.0  0
 170  CONST_48  CL1  C44  C45  C47   180.00   0.0  0
 170  CONST_49  H5   C5   C6   C8    180.00   0.0  0
 170  CONST_50  H6   C6   C8   C2    180.00   0.0  0
 170  CONST_51  H4   C4   N1   C2    180.00   0.0  0
 170  CONST_52  H8   C8   C2   N1    180.00   0.0  0
 170  CONST_53  H25  C25  N3   C21   180.00   0.0  0
 170  CONST_54  H47  C47  C50  C40   180.00   0.0  0
 170  CONST_55  H45  C45  C44  C43   180.00   0.0  0
 170  CONST_56  H43  C43  C44  C45   180.00   0.0  0
 170  CONST_57  H46  C46  N11  C50     0.00   0.0  0
 170  CONST_58  C33  N23  C22  O28     0.00   0.0  0
 170  CONST_59  C22  C21  N18  C1    180.00   0.0  0
 170  CONST_60  N3   C21  N18  C1      0.00   0.0  0
 170  CONST_61  HN1  N18  C21  C22     0.00   0.0  0
 170  CONST_62  C39  N37  C34  C33   180.00   0.0  0
 170  CONST_63  C39  N37  C34  O38     0.00   0.0  0
 170  CONST_64  H37  N37  C34  C33     0.00   0.0  0
 170  Var_01    C1   C11  C2   C8    109.87  30.0  2
 170  Var_02    C34  C33  N23  C22   -91.17  30.0  2
 170  Var_03    C43  C40  C39  N37  -121.05  30.0  2
 170  Var_04    N18  C1   C11  C2   -177.67  30.0  3
 170  Var_05    C21  N18  C1   C11    95.54  30.0  3
 170  Var_06    N37  C34  C33  N23   178.72  30.0  3
 170  Var_07    C40  C39  N37  C34  -149.53  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
 170  plan-1  C50  0.020
 170  plan-1  N14  0.020
 170  plan-1  N13  0.020
 170  plan-1  N12  0.020
 170  plan-1  N11  0.020
 170  plan-1  C46  0.020
 170  plan-1  H46  0.020
 170  plan-2  C8   0.020
 170  plan-2  C2   0.020
 170  plan-2  N1   0.020
 170  plan-2  C4   0.020
 170  plan-2  C5   0.020
 170  plan-2  C6   0.020
 170  plan-2  C11  0.020
 170  plan-2  O1   0.020
 170  plan-2  H8   0.020
 170  plan-2  H4   0.020
 170  plan-2  H5   0.020
 170  plan-2  H6   0.020
 170  plan-3  N18  0.020
 170  plan-3  C21  0.020
 170  plan-3  C22  0.020
 170  plan-3  N23  0.020
 170  plan-3  C24  0.020
 170  plan-3  C25  0.020
 170  plan-3  N3   0.020
 170  plan-3  O28  0.020
 170  plan-3  CL2  0.020
 170  plan-3  C33  0.020
 170  plan-3  H25  0.020
 170  plan-4  C39  0.020
 170  plan-4  C40  0.020
 170  plan-4  C43  0.020
 170  plan-4  C44  0.020
 170  plan-4  C45  0.020
 170  plan-4  C50  0.020
 170  plan-4  C47  0.020
 170  plan-4  CL1  0.020
 170  plan-4  N11  0.020
 170  plan-4  H43  0.020
 170  plan-4  H45  0.020
 170  plan-4  H47  0.020
 170  plan-5  C33  0.020
 170  plan-5  C34  0.020
 170  plan-5  N37  0.020
 170  plan-5  O38  0.020
 170  plan-5  C39  0.020
 170  plan-5  H37  0.020
 170  plan-6  C1   0.020
 170  plan-6  N18  0.020
 170  plan-6  C21  0.020
 170  plan-6  HN1  0.020

