# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 07:36:46 2020
#   Inital geometry file: a 122 line input string
#   Ligand name: N-{3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-difluorophenyl}-4-(trifluoromethyl)benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc(N[S](=O)(=O)c2ccc(cc2)C(F)(F)F)c(F)c1C(=O)c3c[nH]c4ncc(Cl)cc34
#
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
 1OO  1OO  N-{3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-difluorophenyl}-4-(trifluoromethyl)benzenesulfonamide  ligand  45  34  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1OO
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
 1OO  F33  F   F     0  -0.304   1.4793   3.9841   1.7936
 1OO  C30  C   CT    0   1.060   0.9811   3.1509   0.8751
 1OO  F31  F   F     0  -0.308  -0.2560   2.8243   1.2756
 1OO  F32  F   F     0  -0.300   0.8558   3.8401  -0.2609
 1OO  C27  C   CR6   0  -0.171   1.8286   1.9241   0.7132
 1OO  C28  C   CR16  0  -0.280   2.1090   1.4202  -0.5479
 1OO  C29  C   CR16  0  -0.214   2.8329   0.2444  -0.6774
 1OO  C26  C   CR16  0  -0.257   2.2902   1.2712   1.8521
 1OO  C25  C   CR16  0  -0.207   3.0148   0.0999   1.7310
 1OO  C24  C   CR6   0  -0.213   3.2708  -0.4070   0.4642
 1OO  S21  S   S     0   1.371   4.0834  -1.9767   0.3089
 1OO  O22  O   OS    0  -0.630   4.5505  -2.0959  -1.0576
 1OO  O23  O   OS    0  -0.639   4.9883  -2.1678   1.4250
 1OO  N20  N   NC1   0  -0.793   2.8703  -3.1030   0.5156
 1OO  C19  C   CR6   0   0.068   1.7271  -2.9817  -0.3057
 1OO  C13  C   CR6   0   0.619   0.5990  -2.3035   0.1383
 1OO  F17  F   F     0  -0.281   0.5944  -1.7940   1.3701
 1OO  C34  C   CR16  0  -0.239   1.7093  -3.5057  -1.5925
 1OO  C18  C   CR16  0  -0.429   0.6032  -3.3469  -2.4117
 1OO  C12  C   CR6   0   0.586  -0.4874  -2.6547  -1.9238
 1OO  F16  F   F     0  -0.290  -1.5634  -2.4887  -2.6974
 1OO  C11  C   CR6   0  -0.500  -0.5193  -2.1160  -0.6495
 1OO  C10  C   C     0   0.353  -1.7018  -1.3607  -0.1039
 1OO  O15  O   O     0  -0.380  -2.4307  -1.8817   0.7160
 1OO  C09  C   CR5   0  -0.186  -1.8654  -0.0083  -0.5684
 1OO  C08  C   CR15  0   0.038  -1.0968   0.6298  -1.5234
 1OO  C05  C   CR56  0   0.041  -2.8390   0.9515  -0.1324
 1OO  C06  C   CR56  0   0.489  -2.5906   2.1300  -0.8596
 1OO  N07  N   NR15  0  -0.663  -1.5291   1.8905  -1.6944
 1OO  N04  N   N     0  -0.409  -3.2505   3.2662  -0.7658
 1OO  C03  C   CR16  0  -0.052  -4.2402   3.2793   0.1105
 1OO  C02  C   CR6   0  -0.113  -4.5761   2.1677   0.8915
 1OO  CL   CL  CL    0  -0.113  -5.8916   2.3075   2.0048
 1OO  C01  C   CR16  0  -0.190  -3.8817   0.9770   0.7864
 1OO  H1   H   HCR6  0   0.293   1.7774   1.9254  -1.4441
 1OO  H2   H   HCR6  0   0.303   3.0457  -0.1443  -1.6633
 1OO  H3   H   HCR6  0   0.293   2.0880   1.6607   2.8406
 1OO  H4   H   HCR6  0   0.299   3.3660  -0.4047   2.6206
 1OO  H5   H   HNC1  0   0.429   2.6957  -3.3049   1.4953
 1OO  H6   H   HCR6  0   0.298   2.5720  -4.0478  -1.9530
 1OO  H7   H   HCR6  0   0.300   0.5883  -3.7589  -3.4111
 1OO  H8   H   HCR5  0   0.316  -0.2646   0.2548  -2.0979
 1OO  H9   H   HNR5  0   0.430  -1.1528   2.5503  -2.3587
 1OO  H10  H   HCR6  0   0.286  -4.8002   4.2010   0.2113
 1OO  H11  H   HCR6  0   0.289  -4.1405   0.1184   1.3895

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
 1OO  F16  C12  single    1.336  0.020  1.336
 1OO  CL   C02  single    1.729  0.020  1.729
 1OO  C03  C02  aromatic  1.399  0.020  1.399
 1OO  C03  N04  aromatic  1.322  0.020  1.322
 1OO  C02  C01  aromatic  1.382  0.020  1.382
 1OO  N04  C06  aromatic  1.317  0.020  1.317
 1OO  C01  C05  aromatic  1.390  0.020  1.390
 1OO  C12  C18  aromatic  1.381  0.020  1.381
 1OO  C12  C11  aromatic  1.384  0.020  1.384
 1OO  C06  C05  aromatic  1.407  0.020  1.407
 1OO  C06  N07  aromatic  1.372  0.020  1.372
 1OO  C05  C09  aromatic  1.435  0.020  1.435
 1OO  C18  C34  aromatic  1.385  0.020  1.385
 1OO  N07  C08  aromatic  1.344  0.020  1.344
 1OO  C09  C08  aromatic  1.382  0.020  1.382
 1OO  C09  C10  single    1.439  0.020  1.439
 1OO  C10  O15  double    1.214  0.020  1.214
 1OO  C10  C11  single    1.505  0.020  1.505
 1OO  C11  C13  aromatic  1.381  0.020  1.381
 1OO  C34  C19  aromatic  1.389  0.020  1.389
 1OO  C13  C19  aromatic  1.389  0.020  1.389
 1OO  C13  F17  single    1.333  0.020  1.333
 1OO  C19  N20  single    1.413  0.020  1.413
 1OO  O22  S21  double    1.449  0.020  1.449
 1OO  N20  S21  single    1.668  0.020  1.668
 1OO  O23  S21  double    1.450  0.020  1.450
 1OO  S21  C24  single    1.774  0.020  1.774
 1OO  C24  C25  aromatic  1.388  0.020  1.388
 1OO  C24  C29  aromatic  1.385  0.020  1.385
 1OO  C25  C26  aromatic  1.383  0.020  1.383
 1OO  C29  C28  aromatic  1.387  0.020  1.387
 1OO  C26  C27  aromatic  1.391  0.020  1.391
 1OO  C28  C27  aromatic  1.387  0.020  1.387
 1OO  C27  C30  single    1.500  0.020  1.500
 1OO  C30  F31  single    1.341  0.020  1.341
 1OO  C30  F33  single    1.336  0.020  1.336
 1OO  C30  F32  single    1.335  0.020  1.335
 1OO  C28  H1   single    0.930  0.020  1.080
 1OO  C29  H2   single    0.930  0.020  1.080
 1OO  C26  H3   single    0.930  0.020  1.080
 1OO  C25  H4   single    0.930  0.020  1.080
 1OO  N20  H5   single    0.890  0.020  1.040
 1OO  C34  H6   single    0.930  0.020  1.080
 1OO  C18  H7   single    0.930  0.020  1.080
 1OO  C08  H8   single    0.930  0.020  1.080
 1OO  N07  H9   single    0.860  0.020  1.020
 1OO  C03  H10  single    0.930  0.020  1.080
 1OO  C01  H11  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
 1OO  C27  C30  F32  112.55  3.000
 1OO  F32  C30  F31  107.06  3.000
 1OO  C27  C30  F31  110.76  3.000
 1OO  F32  C30  F33  107.34  3.000
 1OO  F31  C30  F33  106.89  3.000
 1OO  C27  C30  F33  111.93  3.000
 1OO  C26  C27  C28  120.45  3.000
 1OO  C28  C27  C30  120.64  3.000
 1OO  C26  C27  C30  118.87  3.000
 1OO  H1   C28  C29  118.62  3.000
 1OO  H1   C28  C27  121.48  3.000
 1OO  C29  C28  C27  119.90  3.000
 1OO  H2   C29  C24  121.36  3.000
 1OO  H2   C29  C28  119.52  3.000
 1OO  C24  C29  C28  119.12  3.000
 1OO  H3   C26  C25  118.88  3.000
 1OO  H3   C26  C27  121.14  3.000
 1OO  C25  C26  C27  119.98  3.000
 1OO  H4   C25  C24  121.36  3.000
 1OO  H4   C25  C26  119.57  3.000
 1OO  C24  C25  C26  119.07  3.000
 1OO  S21  C24  C25  119.17  3.000
 1OO  C25  C24  C29  121.47  3.000
 1OO  S21  C24  C29  119.24  3.000
 1OO  N20  S21  O23  105.64  3.000
 1OO  O23  S21  O22  120.93  3.000
 1OO  N20  S21  O22  107.20  3.000
 1OO  O23  S21  C24  109.58  3.000
 1OO  N20  S21  C24  104.68  3.000
 1OO  O22  S21  C24  107.64  3.000
 1OO  H5   N20  C19  116.03  3.000
 1OO  H5   N20  S21  112.26  3.000
 1OO  C19  N20  S21  117.29  3.000
 1OO  C34  C19  C13  118.02  3.000
 1OO  C13  C19  N20  120.88  3.000
 1OO  C34  C19  N20  121.09  3.000
 1OO  C11  C13  F17  118.20  3.000
 1OO  F17  C13  C19  119.00  3.000
 1OO  C11  C13  C19  122.80  3.000
 1OO  H6   C34  C18  119.83  3.000
 1OO  H6   C34  C19  119.20  3.000
 1OO  C18  C34  C19  120.97  3.000
 1OO  H7   C18  C12  120.45  3.000
 1OO  H7   C18  C34  120.92  3.000
 1OO  C12  C18  C34  118.63  3.000
 1OO  C11  C12  F16  117.80  3.000
 1OO  C11  C12  C18  122.59  3.000
 1OO  F16  C12  C18  119.60  3.000
 1OO  C10  C11  C12  123.17  3.000
 1OO  C10  C11  C13  119.84  3.000
 1OO  C12  C11  C13  116.99  3.000
 1OO  C09  C10  O15  123.55  3.000
 1OO  O15  C10  C11  120.05  3.000
 1OO  C09  C10  C11  116.35  3.000
 1OO  C05  C09  C08  106.17  3.000
 1OO  C08  C09  C10  126.41  3.000
 1OO  C05  C09  C10  127.42  3.000
 1OO  H8   C08  N07  120.44  3.000
 1OO  H8   C08  C09  129.55  3.000
 1OO  N07  C08  C09  110.01  3.000
 1OO  C01  C05  C06  117.31  3.000
 1OO  C06  C05  C09  106.47  3.000
 1OO  C01  C05  C09  136.22  3.000
 1OO  N04  C06  N07  125.57  3.000
 1OO  N07  C06  C05  107.75  3.000
 1OO  N04  C06  C05  126.67  3.000
 1OO  H9   N07  C06  125.11  3.000
 1OO  H9   N07  C08  125.26  3.000
 1OO  C06  N07  C08  109.60  3.000
 1OO  C03  N04  C06  115.52  3.000
 1OO  H10  C03  C02  119.98  3.000
 1OO  H10  C03  N04  117.21  3.000
 1OO  C02  C03  N04  122.81  3.000
 1OO  C01  C02  CL   120.05  3.000
 1OO  C01  C02  C03  121.41  3.000
 1OO  CL   C02  C03  118.54  3.000
 1OO  H11  C01  C02  121.44  3.000
 1OO  H11  C01  C05  122.28  3.000
 1OO  C02  C01  C05  116.28  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
 1OO  CONST_01  C24  C25  C26  C27     0.00   0.0  0
 1OO  CONST_02  C24  C29  C28  C27     0.00   0.0  0
 1OO  CONST_03  C25  C24  C29  C28     0.00   0.0  0
 1OO  CONST_04  C25  C26  C27  C28     0.00   0.0  0
 1OO  CONST_05  C26  C25  C24  C29     0.00   0.0  0
 1OO  CONST_06  C26  C27  C28  C29     0.00   0.0  0
 1OO  CONST_07  C12  C18  C34  C19     0.00   0.0  0
 1OO  CONST_08  C12  C11  C13  C19     0.00   0.0  0
 1OO  CONST_09  C18  C12  C11  C13     0.00   0.0  0
 1OO  CONST_10  C18  C34  C19  C13     0.00   0.0  0
 1OO  CONST_11  C11  C12  C18  C34     0.00   0.0  0
 1OO  CONST_12  C11  C13  C19  C34     0.00   0.0  0
 1OO  CONST_13  C02  C01  C05  C09   180.00   0.0  0
 1OO  CONST_14  N04  C06  C05  C09   180.00   0.0  0
 1OO  CONST_15  N07  C06  C05  C09     0.00   0.0  0
 1OO  CONST_16  C06  N07  C08  C09     0.00   0.0  0
 1OO  CONST_17  N04  C06  N07  C08   180.00   0.0  0
 1OO  CONST_18  C05  C06  N07  C08     0.00   0.0  0
 1OO  CONST_19  C01  C05  C09  C08   180.00   0.0  0
 1OO  CONST_20  C06  C05  C09  C08     0.00   0.0  0
 1OO  CONST_21  C03  C02  C01  C05     0.00   0.0  0
 1OO  CONST_22  C03  N04  C06  C05     0.00   0.0  0
 1OO  CONST_23  N07  C08  C09  C05     0.00   0.0  0
 1OO  CONST_24  C02  C03  N04  C06     0.00   0.0  0
 1OO  CONST_25  C02  C01  C05  C06     0.00   0.0  0
 1OO  CONST_26  C03  N04  C06  N07   180.00   0.0  0
 1OO  CONST_27  C01  C05  C06  N07   180.00   0.0  0
 1OO  CONST_28  C01  C02  C03  N04     0.00   0.0  0
 1OO  CONST_29  C01  C05  C06  N04     0.00   0.0  0
 1OO  CONST_30  C25  C26  C27  C30   180.00   0.0  0
 1OO  CONST_31  C29  C28  C27  C30   180.00   0.0  0
 1OO  CONST_32  S21  C24  C29  C28   180.00   0.0  0
 1OO  CONST_33  S21  C24  C25  C26   180.00   0.0  0
 1OO  CONST_34  C18  C34  C19  N20   180.00   0.0  0
 1OO  CONST_35  C11  C13  C19  N20   180.00   0.0  0
 1OO  CONST_36  C10  C11  C13  C19   180.00   0.0  0
 1OO  CONST_37  F16  C12  C11  C13   180.00   0.0  0
 1OO  CONST_38  C12  C11  C13  F17   180.00   0.0  0
 1OO  CONST_39  C34  C19  C13  F17   180.00   0.0  0
 1OO  CONST_40  F16  C12  C18  C34   180.00   0.0  0
 1OO  CONST_41  C10  C11  C12  C18   180.00   0.0  0
 1OO  CONST_42  C01  C05  C09  C10     0.00   0.0  0
 1OO  CONST_43  C06  C05  C09  C10   180.00   0.0  0
 1OO  CONST_44  N07  C08  C09  C10   180.00   0.0  0
 1OO  CONST_45  CL   C02  C01  C05   180.00   0.0  0
 1OO  CONST_46  CL   C02  C03  N04   180.00   0.0  0
 1OO  CONST_47  H4   C25  C26  C27   180.00   0.0  0
 1OO  CONST_48  H2   C29  C28  C27   180.00   0.0  0
 1OO  CONST_49  H3   C26  C27  C28   180.00   0.0  0
 1OO  CONST_50  H1   C28  C27  C26   180.00   0.0  0
 1OO  CONST_51  H7   C18  C34  C19   180.00   0.0  0
 1OO  CONST_52  H6   C34  C19  C13   180.00   0.0  0
 1OO  CONST_53  H11  C01  C05  C09     0.00   0.0  0
 1OO  CONST_54  H9   N07  C08  C09   180.00   0.0  0
 1OO  CONST_55  H8   C08  C09  C05   180.00   0.0  0
 1OO  CONST_56  H10  C03  N04  C06   180.00   0.0  0
 1OO  Var_01    C09  C10  C11  C13   103.62  30.0  2
 1OO  Var_02    C05  C09  C10  C11  -174.91  30.0  1
 1OO  Var_03    C26  C27  C30  F33    45.05  30.0  3
 1OO  Var_04    O22  S21  C24  C29    19.35  30.0  3
 1OO  Var_05    C19  N20  S21  C24    53.47  30.0  1

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
 1OO  plan-1  C30  0.020
 1OO  plan-1  C27  0.020
 1OO  plan-1  C28  0.020
 1OO  plan-1  C29  0.020
 1OO  plan-1  C26  0.020
 1OO  plan-1  C25  0.020
 1OO  plan-1  C24  0.020
 1OO  plan-1  S21  0.020
 1OO  plan-1  H1   0.020
 1OO  plan-1  H2   0.020
 1OO  plan-1  H3   0.020
 1OO  plan-1  H4   0.020
 1OO  plan-2  N20  0.020
 1OO  plan-2  C19  0.020
 1OO  plan-2  C13  0.020
 1OO  plan-2  F17  0.020
 1OO  plan-2  C34  0.020
 1OO  plan-2  C18  0.020
 1OO  plan-2  C12  0.020
 1OO  plan-2  F16  0.020
 1OO  plan-2  C11  0.020
 1OO  plan-2  C10  0.020
 1OO  plan-2  H6   0.020
 1OO  plan-2  H7   0.020
 1OO  plan-3  C10  0.020
 1OO  plan-3  C09  0.020
 1OO  plan-3  C08  0.020
 1OO  plan-3  C05  0.020
 1OO  plan-3  C06  0.020
 1OO  plan-3  N07  0.020
 1OO  plan-3  N04  0.020
 1OO  plan-3  C03  0.020
 1OO  plan-3  C02  0.020
 1OO  plan-3  CL   0.020
 1OO  plan-3  C01  0.020
 1OO  plan-3  H8   0.020
 1OO  plan-3  H9   0.020
 1OO  plan-3  H10  0.020
 1OO  plan-3  H11  0.020
 1OO  plan-4  S21  0.020
 1OO  plan-4  N20  0.020
 1OO  plan-4  C19  0.020
 1OO  plan-4  H5   0.020
 1OO  plan-5  C11  0.020
 1OO  plan-5  C10  0.020
 1OO  plan-5  O15  0.020
 1OO  plan-5  C09  0.020

