# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 16:31:56 2020
#   Inital geometry file: a 125 line input string
#   Ligand name: 2-(4-fluorophenyl)-N-{[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]carbamoyl}acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc(CC(=O)NC(=O)Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)cc1
#
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
 320  320  2-(4-fluorophenyl)-N-{[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]carbamoyl}acetamide  ligand  47  31  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_320
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
 320  F31   F  F     0  -0.317  10.3874   1.1831  -0.7817
 320  C28   C  CR6   0   0.513   9.1947   0.5956  -0.5880
 320  C29   C  CR16  0  -0.398   8.7313   0.4314   0.7028
 320  C30   C  CR16  0  -0.282   7.4979  -0.1763   0.8902
 320  C27   C  CR16  0  -0.398   8.4717   0.1719  -1.6859
 320  C26   C  CR16  0  -0.282   7.2412  -0.4337  -1.4743
 320  C23   C  CR6   0   0.144   6.7396  -0.6162  -0.1898
 320  C22   C  CH2   0  -0.713   5.4030  -1.2568   0.0253
 320  C21   C  C     0   0.574   4.2699  -0.2459   0.0414
 320  O25   O  O     0  -0.411   4.4326   0.9400  -0.0990
 320  N20   N  NH1   0  -0.751   3.0431  -0.8463   0.2311
 320  C19   C  C     0   0.765   1.8135  -0.2031   0.3094
 320  O24   O  O     0  -0.459   1.6813   0.9990   0.2836
 320  N18   N  NH1   0  -0.793   0.7861  -1.0942   0.4203
 320  C14   C  CR6   0   0.401  -0.5723  -0.8231   0.5688
 320  C15   C  CR16  0  -0.500  -1.1323   0.4521   0.4775
 320  C16   C  CR6   0   0.549  -2.4958   0.5886   0.6334
 320  F17   F  F     0  -0.301  -3.0357   1.8084   0.5418
 320  C13   C  CR16  0  -0.360  -1.4071  -1.9171   0.8137
 320  C12   C  CR16  0  -0.291  -2.7720  -1.7495   0.9581
 320  C11   C  CR6   0   0.133  -3.3331  -0.4873   0.8725
 320  O10   O  O2    0  -0.489  -4.6745  -0.2915   1.0647
 320  C6    C  CR6   0   0.396  -5.4696  -0.1330  -0.0184
 320  C5    C  CR16  0  -0.440  -5.0648  -0.2999  -1.3327
 320  C4    C  CR16  0  -0.086  -5.9981  -0.1169  -2.3599
 320  N3    N  N     0  -0.436  -7.2669   0.2094  -2.1841
 320  C2    C  CR56  0   0.460  -7.6242   0.3594  -0.9142
 320  C1    C  CR56  0  -0.068  -6.8003   0.2075   0.2207
 320  N9    N  NR15  0  -0.662  -8.8637   0.6935  -0.4683
 320  C8    C  CR15  0  -0.002  -8.8530   0.7585   0.8982
 320  C7    C  CR15  0  -0.437  -7.6056   0.4674   1.3690
 320  H29   H  HCR6  0   0.279   9.3205   0.7667   1.5464
 320  H30   H  HCR6  0   0.263   7.1279  -0.3126   1.8989
 320  H27   H  HCR6  0   0.280   8.8593   0.3092  -2.6868
 320  H26   H  HCR6  0   0.263   6.6696  -0.7722  -2.3300
 320  H22   H  HCH2  0   0.309   5.1979  -1.9945  -0.7562
 320  H22A  H  HCH2  0   0.309   5.3837  -1.8085   0.9702
 320  HN20  H  HNH1  0   0.430   3.0575  -1.8518   0.3259
 320  HN18  H  HNH1  0   0.424   1.0149  -2.0769   0.4139
 320  H15   H  HCR6  0   0.310  -0.5365   1.3302   0.2878
 320  H13   H  HCR6  0   0.285  -0.9861  -2.9117   0.8914
 320  H12   H  HCR6  0   0.290  -3.4056  -2.6059   1.1482
 320  H5    H  HCR6  0   0.282  -4.0520  -0.5752  -1.5918
 320  H4    H  HCR6  0   0.261  -5.6713  -0.2499  -3.3849
 320  HN9   H  HNR5  0   0.413  -9.6620   0.8732  -1.0553
 320  H8    H  HCR5  0   0.289  -9.7495   1.0130   1.4395
 320  H7    H  HCR5  0   0.256  -7.3075   0.4430   2.4041

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
 320  F31  C28   single    1.344  0.020  1.344
 320  C28  C29   aromatic  1.381  0.020  1.381
 320  C28  C27   aromatic  1.381  0.020  1.381
 320  C29  C30   aromatic  1.388  0.020  1.388
 320  C30  C23   aromatic  1.391  0.020  1.391
 320  C27  C26   aromatic  1.388  0.020  1.388
 320  C26  C23   aromatic  1.391  0.020  1.391
 320  C23  C22   single    1.498  0.020  1.498
 320  C22  C21   single    1.519  0.020  1.519
 320  C21  O25   double    1.205  0.020  1.205
 320  C21  N20   single    1.379  0.020  1.379
 320  N20  C19   single    1.390  0.020  1.390
 320  C19  O24   double    1.210  0.020  1.210
 320  C19  N18   single    1.365  0.020  1.365
 320  N18  C14   single    1.393  0.020  1.393
 320  C14  C15   aromatic  1.396  0.020  1.396
 320  C14  C13   aromatic  1.398  0.020  1.398
 320  C15  C16   aromatic  1.379  0.020  1.379
 320  C16  F17   single    1.337  0.020  1.337
 320  C16  C11   aromatic  1.384  0.020  1.384
 320  C13  C12   aromatic  1.383  0.020  1.383
 320  C12  C11   aromatic  1.384  0.020  1.384
 320  C11  O10   single    1.369  0.020  1.369
 320  O10  C6    single    1.353  0.020  1.353
 320  C6   C5    aromatic  1.385  0.020  1.385
 320  C6   C1    aromatic  1.394  0.020  1.394
 320  C5   C4    aromatic  1.400  0.020  1.400
 320  C4   N3    aromatic  1.322  0.020  1.322
 320  N3   C2    aromatic  1.328  0.020  1.328
 320  C2   C1    aromatic  1.411  0.020  1.411
 320  C2   N9    aromatic  1.359  0.020  1.359
 320  C1   C7    aromatic  1.426  0.020  1.426
 320  N9   C8    aromatic  1.368  0.020  1.368
 320  C8   C7    aromatic  1.365  0.020  1.365
 320  C29  H29   single    0.930  0.020  1.080
 320  C30  H30   single    0.930  0.020  1.080
 320  C27  H27   single    0.930  0.020  1.080
 320  C26  H26   single    0.930  0.020  1.080
 320  C22  H22   single    0.970  0.020  1.090
 320  C22  H22A  single    0.970  0.020  1.090
 320  N20  HN20  single    0.860  0.020  1.020
 320  N18  HN18  single    0.860  0.020  1.020
 320  C15  H15   single    0.930  0.020  1.080
 320  C13  H13   single    0.930  0.020  1.080
 320  C12  H12   single    0.930  0.020  1.080
 320  C5   H5    single    0.930  0.020  1.080
 320  C4   H4    single    0.930  0.020  1.080
 320  N9   HN9   single    0.860  0.020  1.020
 320  C8   H8    single    0.930  0.020  1.080
 320  C7   H7    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
 320  C27   C28  C29  122.06  3.000
 320  C27   C28  F31  118.96  3.000
 320  C29   C28  F31  118.98  3.000
 320  H29   C29  C30  120.95  3.000
 320  H29   C29  C28  120.60  3.000
 320  C30   C29  C28  118.45  3.000
 320  H30   C30  C23  119.81  3.000
 320  H30   C30  C29  118.98  3.000
 320  C23   C30  C29  121.21  3.000
 320  H27   C27  C26  120.93  3.000
 320  H27   C27  C28  120.59  3.000
 320  C26   C27  C28  118.48  3.000
 320  H26   C26  C23  119.88  3.000
 320  H26   C26  C27  118.94  3.000
 320  C23   C26  C27  121.18  3.000
 320  C22   C23  C26  120.69  3.000
 320  C22   C23  C30  120.69  3.000
 320  C26   C23  C30  118.61  3.000
 320  H22A  C22  H22  105.88  3.000
 320  H22A  C22  C21  108.25  3.000
 320  H22   C22  C21  108.46  3.000
 320  H22A  C22  C23  110.81  3.000
 320  H22   C22  C23  110.68  3.000
 320  C21   C22  C23  112.50  3.000
 320  N20   C21  O25  124.37  3.000
 320  N20   C21  C22  112.05  3.000
 320  O25   C21  C22  123.58  3.000
 320  HN20  N20  C19  117.91  3.000
 320  HN20  N20  C21  115.70  3.000
 320  C19   N20  C21  126.40  3.000
 320  N18   C19  O24  124.64  3.000
 320  N18   C19  N20  111.62  3.000
 320  O24   C19  N20  123.74  3.000
 320  HN18  N18  C14  114.29  3.000
 320  HN18  N18  C19  117.69  3.000
 320  C14   N18  C19  128.00  3.000
 320  C13   C14  C15  119.14  3.000
 320  C13   C14  N18  116.66  3.000
 320  C15   C14  N18  124.20  3.000
 320  H15   C15  C16  119.06  3.000
 320  H15   C15  C14  122.28  3.000
 320  C16   C15  C14  118.66  3.000
 320  C11   C16  F17  118.47  3.000
 320  C11   C16  C15  122.73  3.000
 320  F17   C16  C15  118.80  3.000
 320  H13   C13  C12  119.18  3.000
 320  H13   C13  C14  119.96  3.000
 320  C12   C13  C14  120.86  3.000
 320  H12   C12  C11  119.69  3.000
 320  H12   C12  C13  120.02  3.000
 320  C11   C12  C13  120.29  3.000
 320  O10   C11  C12  121.26  3.000
 320  O10   C11  C16  120.38  3.000
 320  C12   C11  C16  118.32  3.000
 320  C6    O10  C11  118.70  3.000
 320  C1    C6   C5   118.10  3.000
 320  C1    C6   O10  116.89  3.000
 320  C5    C6   O10  125.00  3.000
 320  H5    C5   C4   118.82  3.000
 320  H5    C5   C6   122.13  3.000
 320  C4    C5   C6   119.05  3.000
 320  H4    C4   N3   116.45  3.000
 320  H4    C4   C5   118.47  3.000
 320  N3    C4   C5   125.07  3.000
 320  C2    N3   C4   114.42  3.000
 320  N9    C2   C1   107.17  3.000
 320  N9    C2   N3   125.95  3.000
 320  C1    C2   N3   126.88  3.000
 320  C7    C1   C2   107.36  3.000
 320  C7    C1   C6   136.17  3.000
 320  C2    C1   C6   116.47  3.000
 320  HN9   N9   C8   125.44  3.000
 320  HN9   N9   C2   125.15  3.000
 320  C8    N9   C2   109.41  3.000
 320  H8    C8   C7   129.60  3.000
 320  H8    C8   N9   120.42  3.000
 320  C7    C8   N9   109.97  3.000
 320  H7    C7   C8   126.10  3.000
 320  H7    C7   C1   127.81  3.000
 320  C8    C7   C1   106.09  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
 320  CONST_01  C23   C30  C29  C28    0.00   0.0  0
 320  CONST_02  C23   C26  C27  C28    0.00   0.0  0
 320  CONST_03  C26   C27  C28  C29    0.00   0.0  0
 320  CONST_04  C26   C23  C30  C29    0.00   0.0  0
 320  CONST_05  C27   C28  C29  C30    0.00   0.0  0
 320  CONST_06  C27   C26  C23  C30    0.00   0.0  0
 320  CONST_07  C11   C16  C15  C14    0.00   0.0  0
 320  CONST_08  C11   C12  C13  C14    0.00   0.0  0
 320  CONST_09  C12   C13  C14  C15    0.00   0.0  0
 320  CONST_10  C12   C11  C16  C15    0.00   0.0  0
 320  CONST_11  C13   C14  C15  C16    0.00   0.0  0
 320  CONST_12  C13   C12  C11  C16    0.00   0.0  0
 320  CONST_13  N3    C4   C5   C6     0.00   0.0  0
 320  CONST_14  N3    C2   C1   C6     0.00   0.0  0
 320  CONST_15  N9    C2   C1   C6   180.00   0.0  0
 320  CONST_16  C8    C7   C1   C6   180.00   0.0  0
 320  CONST_17  C2    C1   C6   C5     0.00   0.0  0
 320  CONST_18  C7    C1   C6   C5   180.00   0.0  0
 320  CONST_19  C2    N3   C4   C5     0.00   0.0  0
 320  CONST_20  C1    C6   C5   C4     0.00   0.0  0
 320  CONST_21  C1    C2   N3   C4     0.00   0.0  0
 320  CONST_22  N9    C2   N3   C4   180.00   0.0  0
 320  CONST_23  C7    C1   C2   N3   180.00   0.0  0
 320  CONST_24  C8    N9   C2   N3   180.00   0.0  0
 320  CONST_25  C8    C7   C1   C2     0.00   0.0  0
 320  CONST_26  C7    C8   N9   C2     0.00   0.0  0
 320  CONST_27  C8    N9   C2   C1     0.00   0.0  0
 320  CONST_28  N9    C8   C7   C1     0.00   0.0  0
 320  CONST_29  C7    C1   C2   N9     0.00   0.0  0
 320  CONST_30  C30   C29  C28  F31  180.00   0.0  0
 320  CONST_31  C26   C27  C28  F31  180.00   0.0  0
 320  CONST_32  C22   C23  C30  C29  180.00   0.0  0
 320  CONST_33  C22   C23  C26  C27  180.00   0.0  0
 320  CONST_34  C16   C15  C14  N18  180.00   0.0  0
 320  CONST_35  C12   C13  C14  N18  180.00   0.0  0
 320  CONST_36  F17   C16  C15  C14  180.00   0.0  0
 320  CONST_37  O10   C11  C16  C15  180.00   0.0  0
 320  CONST_38  C12   C11  C16  F17  180.00   0.0  0
 320  CONST_39  O10   C11  C12  C13  180.00   0.0  0
 320  CONST_40  C4    C5   C6   O10  180.00   0.0  0
 320  CONST_41  C2    C1   C6   O10  180.00   0.0  0
 320  CONST_42  C7    C1   C6   O10    0.00   0.0  0
 320  CONST_43  H30   C30  C29  C28  180.00   0.0  0
 320  CONST_44  H26   C26  C27  C28  180.00   0.0  0
 320  CONST_45  H27   C27  C28  C29  180.00   0.0  0
 320  CONST_46  H29   C29  C28  C27  180.00   0.0  0
 320  CONST_47  H12   C12  C13  C14  180.00   0.0  0
 320  CONST_48  H13   C13  C14  C15  180.00   0.0  0
 320  CONST_49  H15   C15  C14  C13  180.00   0.0  0
 320  CONST_50  H4    C4   C5   C6   180.00   0.0  0
 320  CONST_51  H7    C7   C1   C6     0.00   0.0  0
 320  CONST_52  H5    C5   C4   N3   180.00   0.0  0
 320  CONST_53  HN9   N9   C2   N3     0.00   0.0  0
 320  CONST_54  H8    C8   N9   C2   180.00   0.0  0
 320  CONST_55  C15   C14  N18  C19    0.00   0.0  0
 320  CONST_56  C13   C14  N18  C19  180.00   0.0  0
 320  CONST_57  HN18  N18  C14  C15  180.00   0.0  0
 320  CONST_58  C14   N18  C19  O24    0.00   0.0  0
 320  CONST_59  C14   N18  C19  N20  180.00   0.0  0
 320  CONST_60  C19   N20  C21  C22  180.00   0.0  0
 320  CONST_61  O24   C19  N20  C21    0.00   0.0  0
 320  CONST_62  C19   N20  C21  O25    0.00   0.0  0
 320  CONST_63  N18   C19  N20  C21  180.00   0.0  0
 320  CONST_64  HN20  N20  C21  C22    0.00   0.0  0
 320  Var_01    C5    C6   O10  C11    7.63  30.0  2
 320  Var_02    C21   C22  C23  C30   89.48  30.0  2
 320  Var_03    O25   C21  C22  C23   -0.24  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
 320  plan-1  F31   0.020
 320  plan-1  C28   0.020
 320  plan-1  C29   0.020
 320  plan-1  C30   0.020
 320  plan-1  C27   0.020
 320  plan-1  C26   0.020
 320  plan-1  C23   0.020
 320  plan-1  C22   0.020
 320  plan-1  H29   0.020
 320  plan-1  H30   0.020
 320  plan-1  H27   0.020
 320  plan-1  H26   0.020
 320  plan-2  N18   0.020
 320  plan-2  C14   0.020
 320  plan-2  C15   0.020
 320  plan-2  C16   0.020
 320  plan-2  F17   0.020
 320  plan-2  C13   0.020
 320  plan-2  C12   0.020
 320  plan-2  C11   0.020
 320  plan-2  O10   0.020
 320  plan-2  H15   0.020
 320  plan-2  H13   0.020
 320  plan-2  H12   0.020
 320  plan-3  O10   0.020
 320  plan-3  C6    0.020
 320  plan-3  C5    0.020
 320  plan-3  C4    0.020
 320  plan-3  N3    0.020
 320  plan-3  C2    0.020
 320  plan-3  C1    0.020
 320  plan-3  N9    0.020
 320  plan-3  C8    0.020
 320  plan-3  C7    0.020
 320  plan-3  H5    0.020
 320  plan-3  H4    0.020
 320  plan-3  HN9   0.020
 320  plan-3  H8    0.020
 320  plan-3  H7    0.020
 320  plan-4  C22   0.020
 320  plan-4  C21   0.020
 320  plan-4  O25   0.020
 320  plan-4  N20   0.020
 320  plan-4  C19   0.020
 320  plan-4  O24   0.020
 320  plan-4  N18   0.020
 320  plan-4  C14   0.020
 320  plan-4  HN20  0.020
 320  plan-4  HN18  0.020

