# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 10:40:26 2020
#   Inital geometry file: a 120 line input string
#   Ligand name: 4-fluoro-5-methyl-N'-(phenylsulfonyl)[1,1'-biphenyl]-3-carbohydrazide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(cc(C(=O)NN[S](=O)(=O)c2ccccc2)c1F)c3ccccc3
#
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
 7KM  7KM  4-fluoro-5-methyl-N'-(phenylsulfonyl)[1,1'-biphenyl]-3-carbohydrazide  ligand  44  27  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_7KM
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
 7KM  C10   C  CR16  0  -0.309  -1.8802   2.5673   0.2182
 7KM  C13   C  CR16  0  -0.240  -4.1849   3.4988  -1.0035
 7KM  C22   C  CR6   0  -0.217   3.1114   0.8398  -0.1519
 7KM  C24   C  CR16  0  -0.241   3.5061   2.4779   1.5429
 7KM  C26   C  CR16  0  -0.244   1.9049   2.9021  -0.2075
 7KM  C01   C  CH3   0  -0.717  -4.5626  -2.9747   0.6839
 7KM  C02   C  CR6   0  -0.076  -3.4395  -2.0454   0.3369
 7KM  C03   C  CR6   0   0.533  -2.1490  -2.5217   0.1618
 7KM  F04   F  F     0  -0.292  -1.9343  -3.8330   0.3176
 7KM  C05   C  CR6   0  -0.242  -1.0774  -1.6937  -0.1309
 7KM  C06   C  CR16  0  -0.328  -1.3148  -0.3290  -0.2619
 7KM  C07   C  CR6   0   0.116  -2.5909   0.1988  -0.1031
 7KM  C08   C  CR16  0  -0.337  -3.6347  -0.6767   0.1955
 7KM  C09   C  CR6   0   0.087  -2.8227   1.6494  -0.2488
 7KM  C11   C  CR16  0  -0.239  -2.0830   3.9312   0.0704
 7KM  C12   C  CR16  0  -0.264  -3.2366   4.4025  -0.5425
 7KM  C14   C  CR16  0  -0.308  -3.9798   2.1343  -0.8592
 7KM  O16   O  O     0  -0.423   0.5223  -3.2223  -1.0269
 7KM  N17   N  NH1   0  -0.518   1.2474  -1.5204   0.2918
 7KM  N18   N  NC1   0  -0.558   2.5685  -1.8292   0.1518
 7KM  S19   S  S     0   1.382   3.4331  -0.7662  -0.8204
 7KM  O20   O  OS    0  -0.630   2.8372  -0.8313  -2.1390
 7KM  O21   O  OS    0  -0.644   4.8228  -1.1231  -0.6074
 7KM  C23   C  CR16  0  -0.228   3.7855   1.2350   0.9981
 7KM  C25   C  CR16  0  -0.231   2.5673   3.3086   0.9426
 7KM  C27   C  CR16  0  -0.242   2.1726   1.6597  -0.7641
 7KM  H101  H  HCR6  0   0.249  -0.9905   2.2164   0.7268
 7KM  H131  H  HCR6  0   0.261  -5.0858   3.8562  -1.4848
 7KM  H241  H  HCR6  0   0.279   4.0251   2.7992   2.4355
 7KM  H261  H  HCR6  0   0.277   1.1805   3.5521  -0.6796
 7KM  H012  H  HCH3  0   0.257  -4.3939  -3.4657   1.6431
 7KM  H013  H  HCH3  0   0.255  -5.5015  -2.4289   0.7505
 7KM  H011  H  HCH3  0   0.257  -4.6826  -3.7575  -0.0655
 7KM  H061  H  HCR6  0   0.269  -0.4982   0.3269  -0.5376
 7KM  H081  H  HCR6  0   0.267  -4.6336  -0.2840   0.3455
 7KM  H111  H  HCR6  0   0.257  -1.3423   4.6273   0.4431
 7KM  H121  H  HCR6  0   0.260  -3.3975   5.4664  -0.6574
 7KM  H141  H  HCR6  0   0.257  -4.7193   1.4426  -1.2438
 7KM  H171  H  HNH1  0   0.428   0.9861  -0.8273   0.9805
 7KM  H181  H  HNC1  0   0.431   3.0344  -2.0627   1.0238
 7KM  H231  H  HCR6  0   0.291   4.5200   0.5921   1.4649
 7KM  H251  H  HCR6  0   0.278   2.3561   4.2795   1.3706
 7KM  H271  H  HCR6  0   0.297   1.6662   1.3505  -1.6684
 7KM  C15   C  C     0   0.538   0.2895  -2.2497  -0.3478

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
 7KM  C10  C09   aromatic  1.396  0.020  1.396
 7KM  C10  C11   aromatic  1.387  0.020  1.387
 7KM  C13  C12   aromatic  1.389  0.020  1.389
 7KM  C13  C14   aromatic  1.387  0.020  1.387
 7KM  C15  C05   single    1.492  0.020  1.492
 7KM  C15  O16   double    1.209  0.020  1.209
 7KM  C15  N17   single    1.363  0.020  1.363
 7KM  C22  S19   single    1.769  0.020  1.769
 7KM  C22  C23   aromatic  1.390  0.020  1.390
 7KM  C22  C27   aromatic  1.389  0.020  1.389
 7KM  C24  C23   aromatic  1.386  0.020  1.386
 7KM  C24  C25   aromatic  1.390  0.020  1.390
 7KM  C26  C25   aromatic  1.388  0.020  1.388
 7KM  C26  C27   aromatic  1.387  0.020  1.387
 7KM  C01  C02   single    1.498  0.020  1.498
 7KM  C02  C03   aromatic  1.387  0.020  1.387
 7KM  C02  C08   aromatic  1.390  0.020  1.390
 7KM  C03  F04   single    1.338  0.020  1.338
 7KM  C03  C05   aromatic  1.385  0.020  1.385
 7KM  C05  C06   aromatic  1.391  0.020  1.391
 7KM  C06  C07   aromatic  1.390  0.020  1.390
 7KM  C07  C08   aromatic  1.395  0.020  1.395
 7KM  C07  C09   single    1.476  0.020  1.476
 7KM  C09  C14   aromatic  1.395  0.020  1.395
 7KM  C11  C12   aromatic  1.389  0.020  1.389
 7KM  N17  N18   single    1.364  0.020  1.364
 7KM  N18  S19   single    1.680  0.020  1.680
 7KM  S19  O20   double    1.448  0.020  1.448
 7KM  S19  O21   double    1.451  0.020  1.451
 7KM  C10  H101  single    0.930  0.020  1.080
 7KM  C13  H131  single    0.930  0.020  1.080
 7KM  C24  H241  single    0.930  0.020  1.080
 7KM  C26  H261  single    0.930  0.020  1.080
 7KM  C01  H012  single    0.970  0.020  1.090
 7KM  C01  H013  single    0.970  0.020  1.090
 7KM  C01  H011  single    0.970  0.020  1.090
 7KM  C06  H061  single    0.930  0.020  1.080
 7KM  C08  H081  single    0.930  0.020  1.080
 7KM  C11  H111  single    0.930  0.020  1.080
 7KM  C12  H121  single    0.930  0.020  1.080
 7KM  C14  H141  single    0.930  0.020  1.080
 7KM  N17  H171  single    0.860  0.020  1.020
 7KM  N18  H181  single    0.890  0.020  1.040
 7KM  C23  H231  single    0.930  0.020  1.080
 7KM  C25  H251  single    0.930  0.020  1.080
 7KM  C27  H271  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
 7KM  H101  C10  C11   119.26  3.000
 7KM  H101  C10  C09   119.90  3.000
 7KM  C11   C10  C09   120.82  3.000
 7KM  H131  C13  C14   119.61  3.000
 7KM  H131  C13  C12   120.09  3.000
 7KM  C14   C13  C12   120.30  3.000
 7KM  C27   C22  C23   121.64  3.000
 7KM  C27   C22  S19   119.49  3.000
 7KM  C23   C22  S19   118.84  3.000
 7KM  H241  C24  C25   120.20  3.000
 7KM  H241  C24  C23   119.63  3.000
 7KM  C25   C24  C23   120.17  3.000
 7KM  H261  C26  C27   119.48  3.000
 7KM  H261  C26  C25   120.35  3.000
 7KM  C27   C26  C25   120.17  3.000
 7KM  H011  C01  H013  107.90  3.000
 7KM  H011  C01  H012  107.36  3.000
 7KM  H013  C01  H012  107.79  3.000
 7KM  H011  C01  C02   111.63  3.000
 7KM  H013  C01  C02   110.48  3.000
 7KM  H012  C01  C02   111.53  3.000
 7KM  C08   C02  C03   117.14  3.000
 7KM  C08   C02  C01   121.94  3.000
 7KM  C03   C02  C01   120.91  3.000
 7KM  C05   C03  F04   119.09  3.000
 7KM  C05   C03  C02   122.77  3.000
 7KM  F04   C03  C02   118.12  3.000
 7KM  C06   C05  C03   118.30  3.000
 7KM  C06   C05  C15   120.55  3.000
 7KM  C03   C05  C15   121.12  3.000
 7KM  H061  C06  C07   119.42  3.000
 7KM  H061  C06  C05   119.30  3.000
 7KM  C07   C06  C05   121.22  3.000
 7KM  C09   C07  C08   121.36  3.000
 7KM  C09   C07  C06   120.40  3.000
 7KM  C08   C07  C06   118.24  3.000
 7KM  H081  C08  C07   119.47  3.000
 7KM  H081  C08  C02   118.18  3.000
 7KM  C07   C08  C02   122.33  3.000
 7KM  C14   C09  C07   120.99  3.000
 7KM  C14   C09  C10   118.53  3.000
 7KM  C07   C09  C10   120.47  3.000
 7KM  H111  C11  C12   120.14  3.000
 7KM  H111  C11  C10   119.71  3.000
 7KM  C12   C11  C10   120.15  3.000
 7KM  H121  C12  C11   120.27  3.000
 7KM  H121  C12  C13   120.20  3.000
 7KM  C11   C12  C13   119.53  3.000
 7KM  H141  C14  C09   119.97  3.000
 7KM  H141  C14  C13   119.35  3.000
 7KM  C09   C14  C13   120.66  3.000
 7KM  H171  N17  N18   118.37  3.000
 7KM  H171  N17  C15   120.30  3.000
 7KM  N18   N17  C15   120.75  3.000
 7KM  H181  N18  S19   113.97  3.000
 7KM  H181  N18  N17   114.09  3.000
 7KM  S19   N18  N17   114.50  3.000
 7KM  O21   S19  O20   121.12  3.000
 7KM  O21   S19  N18   104.62  3.000
 7KM  O20   S19  N18   106.66  3.000
 7KM  O21   S19  C22   110.00  3.000
 7KM  O20   S19  C22   108.06  3.000
 7KM  N18   S19  C22   105.19  3.000
 7KM  H231  C23  C24   120.02  3.000
 7KM  H231  C23  C22   121.14  3.000
 7KM  C24   C23  C22   118.85  3.000
 7KM  H251  C25  C26   119.83  3.000
 7KM  H251  C25  C24   119.82  3.000
 7KM  C26   C25  C24   120.34  3.000
 7KM  H271  C27  C26   120.07  3.000
 7KM  H271  C27  C22   121.09  3.000
 7KM  C26   C27  C22   118.83  3.000
 7KM  N17   C15  O16   123.97  3.000
 7KM  N17   C15  C05   112.10  3.000
 7KM  O16   C15  C05   123.92  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
 7KM  CONST_03  C13   C14  C09  C10    0.00   0.0  0
 7KM  CONST_04  C13   C12  C11  C10    0.00   0.0  0
 7KM  CONST_05  C07   C09  C14  C13  180.00   0.0  0
 7KM  CONST_06  C25   C24  C23  C22    0.00   0.0  0
 7KM  CONST_07  C25   C26  C27  C22    0.00   0.0  0
 7KM  CONST_08  C27   C22  C23  C24    0.00   0.0  0
 7KM  CONST_09  C27   C26  C25  C24    0.00   0.0  0
 7KM  CONST_10  C23   C24  C25  C26    0.00   0.0  0
 7KM  CONST_11  C23   C22  C27  C26    0.00   0.0  0
 7KM  CONST_12  C06   C05  C03  C02    0.00   0.0  0
 7KM  CONST_13  C06   C07  C08  C02    0.00   0.0  0
 7KM  CONST_14  C09   C07  C08  C02  180.00   0.0  0
 7KM  CONST_15  C07   C08  C02  C03    0.00   0.0  0
 7KM  CONST_16  C07   C06  C05  C03    0.00   0.0  0
 7KM  CONST_17  C08   C02  C03  C05    0.00   0.0  0
 7KM  CONST_18  C08   C07  C06  C05    0.00   0.0  0
 7KM  CONST_19  C09   C07  C06  C05  180.00   0.0  0
 7KM  CONST_21  C11   C10  C09  C07  180.00   0.0  0
 7KM  CONST_23  C12   C11  C10  C09    0.00   0.0  0
 7KM  CONST_24  C12   C13  C14  C09    0.00   0.0  0
 7KM  CONST_25  C14   C09  C10  C11    0.00   0.0  0
 7KM  CONST_26  C14   C13  C12  C11    0.00   0.0  0
 7KM  CONST_27  C02   C03  C05  C15  180.00   0.0  0
 7KM  CONST_28  C07   C06  C05  C15  180.00   0.0  0
 7KM  CONST_29  S19   C22  C23  C24  180.00   0.0  0
 7KM  CONST_30  S19   C22  C27  C26  180.00   0.0  0
 7KM  CONST_31  C05   C03  C02  C01  180.00   0.0  0
 7KM  CONST_32  C07   C08  C02  C01  180.00   0.0  0
 7KM  CONST_33  C08   C02  C03  F04  180.00   0.0  0
 7KM  CONST_34  C06   C05  C03  F04  180.00   0.0  0
 7KM  CONST_35  H141  C14  C09  C10  180.00   0.0  0
 7KM  CONST_36  H121  C12  C11  C10  180.00   0.0  0
 7KM  CONST_37  H111  C11  C12  C13  180.00   0.0  0
 7KM  CONST_38  H241  C24  C23  C22  180.00   0.0  0
 7KM  CONST_39  H261  C26  C27  C22  180.00   0.0  0
 7KM  CONST_40  H081  C08  C02  C03  180.00   0.0  0
 7KM  CONST_41  H061  C06  C05  C03  180.00   0.0  0
 7KM  CONST_42  H101  C10  C09  C07    0.00   0.0  0
 7KM  CONST_43  H131  C13  C14  C09  180.00   0.0  0
 7KM  CONST_44  H271  C27  C22  C23  180.00   0.0  0
 7KM  CONST_45  H251  C25  C24  C23  180.00   0.0  0
 7KM  CONST_46  H231  C23  C24  C25  180.00   0.0  0
 7KM  CONST_47  N18   N17  C15  C05  180.00   0.0  0
 7KM  CONST_48  H171  N17  C15  C05    0.00   0.0  0
 7KM  CONST_49  N18   N17  C15  O16    0.00   0.0  0
 7KM  Var_01    O16   C15  C05  C03   45.08  30.0  2
 7KM  Var_02    C23   C22  S19  N18   78.00  30.0  2
 7KM  Var_03    H012  C01  C02  C03   61.89  30.0  2
 7KM  Var_04    N17   N18  S19  C22   52.95  30.0  1
 7KM  Var_05    S19   N18  N17  C15  106.08  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
 7KM  plan-1  C10   0.020
 7KM  plan-1  C13   0.020
 7KM  plan-1  C07   0.020
 7KM  plan-1  C09   0.020
 7KM  plan-1  C11   0.020
 7KM  plan-1  C12   0.020
 7KM  plan-1  C14   0.020
 7KM  plan-1  H101  0.020
 7KM  plan-1  H131  0.020
 7KM  plan-1  H111  0.020
 7KM  plan-1  H121  0.020
 7KM  plan-1  H141  0.020
 7KM  plan-2  C22   0.020
 7KM  plan-2  C24   0.020
 7KM  plan-2  C26   0.020
 7KM  plan-2  S19   0.020
 7KM  plan-2  C23   0.020
 7KM  plan-2  C25   0.020
 7KM  plan-2  C27   0.020
 7KM  plan-2  H241  0.020
 7KM  plan-2  H261  0.020
 7KM  plan-2  H231  0.020
 7KM  plan-2  H251  0.020
 7KM  plan-2  H271  0.020
 7KM  plan-3  C01   0.020
 7KM  plan-3  C02   0.020
 7KM  plan-3  C03   0.020
 7KM  plan-3  F04   0.020
 7KM  plan-3  C05   0.020
 7KM  plan-3  C06   0.020
 7KM  plan-3  C07   0.020
 7KM  plan-3  C08   0.020
 7KM  plan-3  C09   0.020
 7KM  plan-3  H061  0.020
 7KM  plan-3  H081  0.020
 7KM  plan-3  C15   0.020
 7KM  plan-4  C05   0.020
 7KM  plan-4  O16   0.020
 7KM  plan-4  N17   0.020
 7KM  plan-4  N18   0.020
 7KM  plan-4  H171  0.020
 7KM  plan-4  C15   0.020

