# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 14:29:53 2022
#   Inital geometry file: a 129 line input string
#   Ligand name: [4-[5-[5-(dimethylcarbamoyl)pyridin-3-yl]-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-phenyl]boronic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)C(=O)c1cncc(c1)c2cnc3[nH]cc(c4ccc(B(O)O)c(C)c4)c3c2
#
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
 FVC  FVC  '[4-[5-[5-(dimethylcarbamoyl)pyridin-3-yl]-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-phenyl]boronic acid'  ligand  51  30  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FVC
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
 FVC  B33  B  B     0   0.497  19.8194  47.3468   5.4839
 FVC  C04  C  CH3   0  -0.529  15.4115  55.8421   2.3927
 FVC  C05  C  CH3   0  -0.524  14.5103  56.6833   4.5062
 FVC  C06  C  CR6   0  -0.146  13.2828  53.8795   2.3040
 FVC  C07  C  CR16  0  -0.058  12.9138  54.4426   1.0871
 FVC  C09  C  CR16  0  -0.093  12.6262  52.4001   0.1302
 FVC  C10  C  CR6   0  -0.007  12.9669  51.7214   1.3014
 FVC  C11  C  CR6   0  -0.026  12.9846  50.2504   1.3471
 FVC  C12  C  CR16  0  -0.116  11.9441  49.5177   0.7475
 FVC  C14  C  CR56  0   0.478  12.8847  47.5695   1.3040
 FVC  C16  C  CR15  0  -0.037  14.2105  45.9467   2.0298
 FVC  C17  C  CR5   0  -0.046  14.8281  47.1066   2.4224
 FVC  C18  C  CR6   0   0.067  16.0921  47.1925   3.1508
 FVC  C19  C  CR16  0  -0.355  17.1077  46.2642   2.9121
 FVC  C20  C  CR6   0   0.043  18.3082  46.2721   3.6130
 FVC  C21  C  CH3   0  -0.725  19.3383  45.2312   3.2673
 FVC  C32  C  CR6   0  -0.117  18.5305  47.2615   4.5882
 FVC  C36  C  CR16  0  -0.314  17.5247  48.2101   4.7949
 FVC  C37  C  CR16  0  -0.331  16.3231  48.1817   4.1051
 FVC  C38  C  CR56  0   0.014  13.9810  48.1715   1.9642
 FVC  C39  C  CR16  0  -0.309  14.0193  49.5614   1.9695
 FVC  C40  C  CR16  0  -0.206  13.2851  52.4964   2.4111
 FVC  N03  N  NT    0  -0.440  14.3891  55.7388   3.4149
 FVC  N08  N  N     0  -0.389  12.5865  53.7197   0.0256
 FVC  N13  N  N     0  -0.414  11.8826  48.1985   0.7145
 FVC  N15  N  NR15  0  -0.666  13.0525  46.2225   1.3663
 FVC  O01  O  O     0  -0.476  12.8745  54.4878   4.5352
 FVC  O34  O  OH1   0  -0.624  20.4051  46.1928   5.9057
 FVC  O35  O  OH1   0  -0.627  20.2509  48.5925   5.8301
 FVC  H1   H  HCH3  0   0.255  16.3892  55.9367   2.8682
 FVC  H2   H  HCH3  0   0.264  15.4381  54.9567   1.7658
 FVC  H3   H  HCH3  0   0.247  15.2538  56.7163   1.7592
 FVC  H4   H  HCH3  0   0.254  13.5621  56.7996   5.0228
 FVC  H5   H  HCH3  0   0.241  15.2671  56.3704   5.2296
 FVC  H6   H  HCH3  0   0.248  14.8042  57.6513   4.1025
 FVC  H7   H  HCR6  0   0.273  12.8695  55.5207   0.9717
 FVC  H8   H  HCR6  0   0.265  12.3845  51.8402  -0.7676
 FVC  H9   H  HCR6  0   0.259  11.1176  50.0461   0.2839
 FVC  H10  H  HCR5  0   0.296  14.5142  44.9252   2.1974
 FVC  H11  H  HCR6  0   0.237  16.9619  45.5191   2.1378
 FVC  H12  H  HCH3  0   0.239  20.3311  45.6633   3.1450
 FVC  H13  H  HCH3  0   0.245  19.4147  44.4667   4.0408
 FVC  H14  H  HCH3  0   0.241  19.0795  44.7294   2.3357
 FVC  H15  H  HCR6  0   0.245  17.6702  48.9881   5.5347
 FVC  H16  H  HCR6  0   0.244  15.5575  48.9130   4.3318
 FVC  H17  H  HCR6  0   0.264  14.8436  50.1019   2.4193
 FVC  H18  H  HCR6  0   0.273  13.5298  52.0235   3.3550
 FVC  H19  H  HNR5  0   0.415  12.4172  45.5368   0.9901
 FVC  H20  H  HOH1  0   0.480  21.0108  48.6266   6.4205
 FVC  H21  H  HOH1  0   0.480  21.1827  46.2964   6.4642
 FVC  C02  C  C     0   0.512  13.5142  54.7220   3.5185

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
 FVC  C09  N08  aromatic  1.324  0.020  1.324
 FVC  C09  C10  aromatic  1.396  0.020  1.396
 FVC  N08  C07  aromatic  1.325  0.020  1.325
 FVC  N13  C12  aromatic  1.321  0.020  1.321
 FVC  N13  C14  aromatic  1.322  0.020  1.322
 FVC  C12  C11  aromatic  1.407  0.020  1.407
 FVC  C14  N15  aromatic  1.359  0.020  1.359
 FVC  C14  C38  aromatic  1.414  0.020  1.414
 FVC  N15  C16  aromatic  1.363  0.020  1.363
 FVC  C11  C10  single    1.472  0.020  1.472
 FVC  C11  C39  aromatic  1.390  0.020  1.390
 FVC  C10  C40  aromatic  1.391  0.020  1.391
 FVC  C07  C06  aromatic  1.391  0.020  1.391
 FVC  C38  C39  aromatic  1.391  0.020  1.391
 FVC  C38  C17  aromatic  1.436  0.020  1.436
 FVC  C16  C17  aromatic  1.371  0.020  1.371
 FVC  C17  C18  single    1.461  0.020  1.461
 FVC  C04  N03  single    1.449  0.020  1.449
 FVC  C06  C40  aromatic  1.387  0.020  1.387
 FVC  C06  C02  single    1.496  0.020  1.496
 FVC  C18  C19  aromatic  1.396  0.020  1.396
 FVC  C18  C37  aromatic  1.394  0.020  1.394
 FVC  C19  C20  aromatic  1.390  0.020  1.390
 FVC  N03  C02  single    1.345  0.020  1.345
 FVC  N03  C05  single    1.448  0.020  1.448
 FVC  C02  O01  double    1.224  0.020  1.224
 FVC  C37  C36  aromatic  1.386  0.020  1.386
 FVC  C20  C21  single    1.505  0.020  1.505
 FVC  C20  C32  aromatic  1.407  0.020  1.407
 FVC  C36  C32  aromatic  1.398  0.020  1.398
 FVC  C32  B33  single    1.572  0.020  1.572
 FVC  O35  B33  single    1.363  0.020  1.363
 FVC  B33  O34  single    1.361  0.020  1.361
 FVC  C04  H1   single    0.970  0.020  1.090
 FVC  C04  H2   single    0.970  0.020  1.090
 FVC  C04  H3   single    0.970  0.020  1.090
 FVC  C05  H4   single    0.970  0.020  1.090
 FVC  C05  H5   single    0.970  0.020  1.090
 FVC  C05  H6   single    0.970  0.020  1.090
 FVC  C07  H7   single    0.930  0.020  1.080
 FVC  C09  H8   single    0.930  0.020  1.080
 FVC  C12  H9   single    0.930  0.020  1.080
 FVC  C16  H10  single    0.930  0.020  1.080
 FVC  C19  H11  single    0.930  0.020  1.080
 FVC  C21  H12  single    0.970  0.020  1.090
 FVC  C21  H13  single    0.970  0.020  1.090
 FVC  C21  H14  single    0.970  0.020  1.090
 FVC  C36  H15  single    0.930  0.020  1.080
 FVC  C37  H16  single    0.930  0.020  1.080
 FVC  C39  H17  single    0.930  0.020  1.080
 FVC  C40  H18  single    0.930  0.020  1.080
 FVC  N15  H19  single    0.860  0.020  1.020
 FVC  O35  H20  single    0.850  0.020  0.980
 FVC  O34  H21  single    0.850  0.020  0.980

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
 FVC  O35  B33  O34  124.04  3.000
 FVC  O34  B33  C32  118.91  3.000
 FVC  O35  B33  C32  117.00  3.000
 FVC  H3   C04  H2   108.78  3.000
 FVC  H3   C04  H1   108.23  3.000
 FVC  H2   C04  H1   107.49  3.000
 FVC  H3   C04  N03  111.39  3.000
 FVC  H2   C04  N03  111.50  3.000
 FVC  H1   C04  N03  109.32  3.000
 FVC  H6   C05  H5   108.24  3.000
 FVC  H6   C05  H4   108.46  3.000
 FVC  H5   C05  H4   108.69  3.000
 FVC  H6   C05  N03  108.84  3.000
 FVC  H5   C05  N03  111.72  3.000
 FVC  H4   C05  N03  110.81  3.000
 FVC  C40  C06  C07  118.14  3.000
 FVC  C40  C06  C02  119.90  3.000
 FVC  C07  C06  C02  121.56  3.000
 FVC  H7   C07  N08  116.53  3.000
 FVC  H7   C07  C06  120.41  3.000
 FVC  N08  C07  C06  123.06  3.000
 FVC  H8   C09  N08  116.23  3.000
 FVC  H8   C09  C10  119.84  3.000
 FVC  N08  C09  C10  123.92  3.000
 FVC  C40  C10  C11  121.97  3.000
 FVC  C40  C10  C09  117.03  3.000
 FVC  C11  C10  C09  121.00  3.000
 FVC  C39  C11  C12  118.89  3.000
 FVC  C39  C11  C10  121.21  3.000
 FVC  C12  C11  C10  119.89  3.000
 FVC  H9   C12  N13  116.11  3.000
 FVC  H9   C12  C11  119.47  3.000
 FVC  N13  C12  C11  124.42  3.000
 FVC  N15  C14  N13  125.86  3.000
 FVC  N15  C14  C38  107.74  3.000
 FVC  N13  C14  C38  126.39  3.000
 FVC  H10  C16  N15  120.43  3.000
 FVC  H10  C16  C17  129.02  3.000
 FVC  N15  C16  C17  110.54  3.000
 FVC  C38  C17  C18  128.74  3.000
 FVC  C18  C17  C16  125.58  3.000
 FVC  C38  C17  C16  105.68  3.000
 FVC  C37  C18  C19  117.92  3.000
 FVC  C37  C18  C17  121.76  3.000
 FVC  C19  C18  C17  120.31  3.000
 FVC  H11  C19  C20  118.68  3.000
 FVC  H11  C19  C18  118.75  3.000
 FVC  C20  C19  C18  122.55  3.000
 FVC  C32  C20  C21  122.52  3.000
 FVC  C32  C20  C19  119.33  3.000
 FVC  C21  C20  C19  118.13  3.000
 FVC  H14  C21  H13  107.48  3.000
 FVC  H14  C21  H12  107.65  3.000
 FVC  H13  C21  H12  107.09  3.000
 FVC  H14  C21  C20  110.64  3.000
 FVC  H13  C21  C20  111.71  3.000
 FVC  H12  C21  C20  112.04  3.000
 FVC  C36  C32  C20  117.78  3.000
 FVC  C36  C32  B33  117.96  3.000
 FVC  C20  C32  B33  124.24  3.000
 FVC  H15  C36  C37  118.10  3.000
 FVC  H15  C36  C32  119.45  3.000
 FVC  C37  C36  C32  122.43  3.000
 FVC  H16  C37  C36  119.67  3.000
 FVC  H16  C37  C18  120.37  3.000
 FVC  C36  C37  C18  119.94  3.000
 FVC  C39  C38  C17  136.38  3.000
 FVC  C17  C38  C14  106.90  3.000
 FVC  C39  C38  C14  116.65  3.000
 FVC  H17  C39  C38  121.41  3.000
 FVC  H17  C39  C11  120.32  3.000
 FVC  C38  C39  C11  118.25  3.000
 FVC  H18  C40  C10  120.23  3.000
 FVC  H18  C40  C06  120.18  3.000
 FVC  C10  C40  C06  119.59  3.000
 FVC  C05  N03  C04  115.21  3.000
 FVC  C05  N03  C02  119.29  3.000
 FVC  C04  N03  C02  124.54  3.000
 FVC  C09  N08  C07  118.22  3.000
 FVC  C14  N13  C12  115.39  3.000
 FVC  H19  N15  C16  125.43  3.000
 FVC  H19  N15  C14  125.42  3.000
 FVC  C16  N15  C14  109.14  3.000
 FVC  H21  O34  B33  115.86  3.000
 FVC  H20  O35  B33  115.98  3.000
 FVC  O01  C02  N03  123.27  3.000
 FVC  O01  C02  C06  119.06  3.000
 FVC  N03  C02  C06  117.62  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
 FVC  CONST_01  C09  N08  C07  C06     0.00   0.0  0
 FVC  CONST_02  C09  C10  C40  C06     0.00   0.0  0
 FVC  CONST_03  C11  C10  C40  C06   180.00   0.0  0
 FVC  CONST_04  C10  C09  N08  C07     0.00   0.0  0
 FVC  CONST_05  C10  C40  C06  C07     0.00   0.0  0
 FVC  CONST_08  N13  C12  C11  C10   180.00   0.0  0
 FVC  CONST_09  C38  C39  C11  C10   180.00   0.0  0
 FVC  CONST_10  C14  N13  C12  C11     0.00   0.0  0
 FVC  CONST_11  N08  C09  C10  C11   180.00   0.0  0
 FVC  CONST_12  C14  C38  C39  C11     0.00   0.0  0
 FVC  CONST_13  C17  C38  C39  C11   180.00   0.0  0
 FVC  CONST_14  N15  C14  N13  C12   180.00   0.0  0
 FVC  CONST_15  C38  C14  N13  C12     0.00   0.0  0
 FVC  CONST_17  C38  C39  C11  C12     0.00   0.0  0
 FVC  CONST_18  C17  C16  N15  C14     0.00   0.0  0
 FVC  CONST_19  C16  C17  C38  C14     0.00   0.0  0
 FVC  CONST_20  C18  C17  C38  C14   180.00   0.0  0
 FVC  CONST_21  N13  C14  N15  C16   180.00   0.0  0
 FVC  CONST_22  C38  C14  N15  C16     0.00   0.0  0
 FVC  CONST_23  C39  C38  C17  C16   180.00   0.0  0
 FVC  CONST_26  N13  C14  C38  C17   180.00   0.0  0
 FVC  CONST_27  N15  C14  C38  C17     0.00   0.0  0
 FVC  CONST_28  C20  C19  C18  C17   180.00   0.0  0
 FVC  CONST_29  C36  C37  C18  C17   180.00   0.0  0
 FVC  CONST_30  C39  C38  C17  C18     0.00   0.0  0
 FVC  CONST_31  N15  C16  C17  C18   180.00   0.0  0
 FVC  CONST_32  C32  C20  C19  C18     0.00   0.0  0
 FVC  CONST_33  C32  C36  C37  C18     0.00   0.0  0
 FVC  CONST_35  C36  C37  C18  C19     0.00   0.0  0
 FVC  CONST_36  C36  C32  C20  C19     0.00   0.0  0
 FVC  CONST_37  C37  C18  C19  C20     0.00   0.0  0
 FVC  CONST_38  C37  C36  C32  C20     0.00   0.0  0
 FVC  CONST_40  N15  C16  C17  C38     0.00   0.0  0
 FVC  CONST_41  N13  C12  C11  C39     0.00   0.0  0
 FVC  CONST_43  N13  C14  C38  C39     0.00   0.0  0
 FVC  CONST_44  N15  C14  C38  C39   180.00   0.0  0
 FVC  CONST_45  N08  C09  C10  C40     0.00   0.0  0
 FVC  CONST_46  N08  C07  C06  C40     0.00   0.0  0
 FVC  CONST_47  C19  C20  C32  B33   180.00   0.0  0
 FVC  CONST_48  C37  C36  C32  B33   180.00   0.0  0
 FVC  CONST_49  N08  C07  C06  C02   180.00   0.0  0
 FVC  CONST_50  C10  C40  C06  C02   180.00   0.0  0
 FVC  CONST_51  C21  C20  C19  C18   180.00   0.0  0
 FVC  CONST_52  C36  C32  C20  C21   180.00   0.0  0
 FVC  CONST_53  H8   C09  N08  C07   180.00   0.0  0
 FVC  CONST_54  H18  C40  C06  C07   180.00   0.0  0
 FVC  CONST_55  H7   C07  N08  C09   180.00   0.0  0
 FVC  CONST_56  H9   C12  C11  C10     0.00   0.0  0
 FVC  CONST_57  H17  C39  C11  C10     0.00   0.0  0
 FVC  CONST_58  H10  C16  N15  C14   180.00   0.0  0
 FVC  CONST_59  H19  N15  C16  C17   180.00   0.0  0
 FVC  CONST_60  H11  C19  C18  C17     0.00   0.0  0
 FVC  CONST_61  H16  C37  C18  C17     0.00   0.0  0
 FVC  CONST_62  H15  C36  C37  C18   180.00   0.0  0
 FVC  CONST_64  C06  C02  N03  C05   180.00   0.0  0
 FVC  CONST_66  O01  C02  N03  C05     0.00   0.0  0
 FVC  Var_01    N03  C02  C06  C07   -54.03  30.0  2
 FVC  Var_02    O35  B33  C32  C20   146.38  30.0  2
 FVC  Var_03    H12  C21  C20  C19   132.82  30.0  2
 FVC  Var_04    H1   C04  N03  C02  -123.32  30.0  3
 FVC  Var_05    H4   C05  N03  C02   -31.22  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
 FVC  plan-1  C06  0.020
 FVC  plan-1  C07  0.020
 FVC  plan-1  C09  0.020
 FVC  plan-1  C10  0.020
 FVC  plan-1  C11  0.020
 FVC  plan-1  C40  0.020
 FVC  plan-1  N08  0.020
 FVC  plan-1  H7   0.020
 FVC  plan-1  H8   0.020
 FVC  plan-1  H18  0.020
 FVC  plan-1  C02  0.020
 FVC  plan-2  B33  0.020
 FVC  plan-2  C17  0.020
 FVC  plan-2  C18  0.020
 FVC  plan-2  C19  0.020
 FVC  plan-2  C20  0.020
 FVC  plan-2  C21  0.020
 FVC  plan-2  C32  0.020
 FVC  plan-2  C36  0.020
 FVC  plan-2  C37  0.020
 FVC  plan-2  H11  0.020
 FVC  plan-2  H15  0.020
 FVC  plan-2  H16  0.020
 FVC  plan-3  C10  0.020
 FVC  plan-3  C11  0.020
 FVC  plan-3  C12  0.020
 FVC  plan-3  C14  0.020
 FVC  plan-3  C16  0.020
 FVC  plan-3  C17  0.020
 FVC  plan-3  C18  0.020
 FVC  plan-3  C38  0.020
 FVC  plan-3  C39  0.020
 FVC  plan-3  N13  0.020
 FVC  plan-3  N15  0.020
 FVC  plan-3  H9   0.020
 FVC  plan-3  H10  0.020
 FVC  plan-3  H17  0.020
 FVC  plan-3  H19  0.020
 FVC  plan-4  C04  0.020
 FVC  plan-4  C05  0.020
 FVC  plan-4  C06  0.020
 FVC  plan-4  N03  0.020
 FVC  plan-4  O01  0.020
 FVC  plan-4  C02  0.020

