# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 18:49:31 2020
#   Inital geometry file: a 96 line input string
#   Ligand name: 3-(3-pyridin-3-yl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)aniline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cccc(c1)c2cnc3[nH]cc(c4cccnc4)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
 B7W  B7W  3-(3-pyridin-3-yl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)aniline  ligand  36  22  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_B7W
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
 B7W  CAC  C  CR16  0  -0.394   3.7534  -0.1910  -0.4059
 B7W  CAB  C  CR6   0   0.328   4.8958   0.6156  -0.4451
 B7W  NAA  N  NH2   0  -0.862   6.0214   0.2083  -1.1281
 B7W  CAG  C  CR16  0  -0.337   4.8464   1.8723   0.1702
 B7W  CAF  C  CR16  0  -0.235   3.6869   2.2941   0.7988
 B7W  CAE  C  CR16  0  -0.351   2.5580   1.4887   0.8377
 B7W  CAD  C  CR6   0   0.096   2.5893   0.2317   0.2308
 B7W  CAH  C  CR6   0  -0.017   1.3994  -0.6414   0.2612
 B7W  CAP  C  CR16  0  -0.325   0.1204  -0.1194   0.1081
 B7W  CAO  C  CR56  0   0.019  -0.9626  -0.9912   0.1517
 B7W  CAI  C  CR16  0  -0.122   1.5388  -2.0289   0.4517
 B7W  NAJ  N  N     0  -0.417   0.5350  -2.8884   0.4798
 B7W  CAK  C  CR56  0   0.475  -0.6675  -2.3618   0.3257
 B7W  NAL  N  NR15  0  -0.664  -1.8425  -3.0467   0.2934
 B7W  CAM  C  CR15  0  -0.038  -2.8663  -2.1701   0.1033
 B7W  CAN  C  CR5   0  -0.041  -2.3873  -0.8878   0.0088
 B7W  CAQ  C  CR6   0  -0.030  -3.1948   0.3097  -0.1984
 B7W  CAV  C  CR16  0  -0.211  -4.3529   0.2875  -0.9762
 B7W  CAU  C  CR16  0  -0.313  -5.0945   1.4457  -1.1284
 B7W  CAT  C  CR16  0  -0.078  -4.6492   2.6065  -0.5127
 B7W  NAS  N  N     0  -0.395  -3.5492   2.6505   0.2292
 B7W  CAR  C  CR16  0  -0.131  -2.8527   1.5332   0.3824
 B7W  H1   H  HCR6  0   0.251   3.7742  -1.1542  -0.9041
 B7W  H2   H  HNH2  0   0.379   6.1399  -0.7871  -1.2259
 B7W  H3   H  HNH2  0   0.379   6.8805   0.6606  -0.8595
 B7W  H4   H  HCR6  0   0.256   5.7203   2.5129   0.1550
 B7W  H5   H  HCR6  0   0.252   3.6690   3.2651   1.2780
 B7W  H6   H  HCR6  0   0.244   1.6703   1.8250   1.3580
 B7W  H7   H  HCR6  0   0.259  -0.0152   0.9410  -0.0660
 B7W  H8   H  HCR6  0   0.257   2.5280  -2.4482   0.6020
 B7W  H9   H  HNR5  0   0.417  -1.9424  -4.0433   0.4007
 B7W  H10  H  HCR5  0   0.299  -3.8860  -2.5200   0.0676
 B7W  H11  H  HCR6  0   0.264  -4.6620  -0.6260  -1.4693
 B7W  H12  H  HCR6  0   0.272  -5.9961   1.4556  -1.7254
 B7W  H13  H  HCR6  0   0.264  -5.2007   3.5332  -0.6239
 B7W  H14  H  HCR6  0   0.252  -1.9770   1.6031   1.0193

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
 B7W  CAF  CAE  aromatic  1.387  0.020  1.387
 B7W  CAF  CAG  aromatic  1.385  0.020  1.385
 B7W  CAU  CAV  aromatic  1.384  0.020  1.384
 B7W  CAU  CAT  aromatic  1.387  0.020  1.387
 B7W  CAE  CAD  aromatic  1.396  0.020  1.396
 B7W  CAG  CAB  aromatic  1.400  0.020  1.400
 B7W  CAV  CAQ  aromatic  1.395  0.020  1.395
 B7W  CAT  NAS  aromatic  1.328  0.020  1.328
 B7W  CAD  CAH  single    1.476  0.020  1.476
 B7W  CAD  CAC  aromatic  1.393  0.020  1.393
 B7W  CAB  CAC  aromatic  1.399  0.020  1.399
 B7W  CAB  NAA  single    1.378  0.020  1.378
 B7W  CAQ  CAN  single    1.459  0.020  1.459
 B7W  CAQ  CAR  aromatic  1.397  0.020  1.397
 B7W  CAP  CAH  aromatic  1.390  0.020  1.390
 B7W  CAP  CAO  aromatic  1.391  0.020  1.391
 B7W  NAS  CAR  aromatic  1.325  0.020  1.325
 B7W  CAH  CAI  aromatic  1.407  0.020  1.407
 B7W  CAO  CAN  aromatic  1.436  0.020  1.436
 B7W  CAO  CAK  aromatic  1.413  0.020  1.413
 B7W  CAN  CAM  aromatic  1.372  0.020  1.372
 B7W  CAI  NAJ  aromatic  1.322  0.020  1.322
 B7W  CAM  NAL  aromatic  1.361  0.020  1.361
 B7W  CAK  NAJ  aromatic  1.322  0.020  1.322
 B7W  CAK  NAL  aromatic  1.360  0.020  1.360
 B7W  CAC  H1   single    0.930  0.020  1.080
 B7W  NAA  H2   single    0.890  0.020  1.040
 B7W  NAA  H3   single    0.890  0.020  1.040
 B7W  CAG  H4   single    0.930  0.020  1.080
 B7W  CAF  H5   single    0.930  0.020  1.080
 B7W  CAE  H6   single    0.930  0.020  1.080
 B7W  CAP  H7   single    0.930  0.020  1.080
 B7W  CAI  H8   single    0.930  0.020  1.080
 B7W  NAL  H9   single    0.860  0.020  1.020
 B7W  CAM  H10  single    0.930  0.020  1.080
 B7W  CAV  H11  single    0.930  0.020  1.080
 B7W  CAU  H12  single    0.930  0.020  1.080
 B7W  CAT  H13  single    0.930  0.020  1.080
 B7W  CAR  H14  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
 B7W  H1   CAC  CAD  119.71  3.000
 B7W  H1   CAC  CAB  118.91  3.000
 B7W  CAD  CAC  CAB  121.36  3.000
 B7W  CAG  CAB  NAA  120.79  3.000
 B7W  NAA  CAB  CAC  120.69  3.000
 B7W  CAG  CAB  CAC  118.45  3.000
 B7W  H3   NAA  H2   111.67  3.000
 B7W  H3   NAA  CAB  115.58  3.000
 B7W  H2   NAA  CAB  115.87  3.000
 B7W  H4   CAG  CAF  120.10  3.000
 B7W  H4   CAG  CAB  119.74  3.000
 B7W  CAF  CAG  CAB  120.17  3.000
 B7W  H5   CAF  CAE  119.64  3.000
 B7W  H5   CAF  CAG  119.21  3.000
 B7W  CAE  CAF  CAG  121.15  3.000
 B7W  H6   CAE  CAD  120.46  3.000
 B7W  H6   CAE  CAF  120.03  3.000
 B7W  CAD  CAE  CAF  119.49  3.000
 B7W  CAH  CAD  CAE  120.37  3.000
 B7W  CAH  CAD  CAC  120.24  3.000
 B7W  CAE  CAD  CAC  119.39  3.000
 B7W  CAI  CAH  CAP  118.44  3.000
 B7W  CAI  CAH  CAD  120.40  3.000
 B7W  CAP  CAH  CAD  121.16  3.000
 B7W  H7   CAP  CAO  121.41  3.000
 B7W  H7   CAP  CAH  120.04  3.000
 B7W  CAO  CAP  CAH  118.53  3.000
 B7W  CAN  CAO  CAK  106.82  3.000
 B7W  CAK  CAO  CAP  116.69  3.000
 B7W  CAN  CAO  CAP  136.43  3.000
 B7W  H8   CAI  NAJ  115.99  3.000
 B7W  H8   CAI  CAH  119.35  3.000
 B7W  NAJ  CAI  CAH  124.66  3.000
 B7W  CAK  NAJ  CAI  115.42  3.000
 B7W  NAL  CAK  NAJ  126.01  3.000
 B7W  NAL  CAK  CAO  107.76  3.000
 B7W  NAJ  CAK  CAO  126.23  3.000
 B7W  H9   NAL  CAM  125.27  3.000
 B7W  H9   NAL  CAK  125.54  3.000
 B7W  CAM  NAL  CAK  109.19  3.000
 B7W  H10  CAM  CAN  129.12  3.000
 B7W  H10  CAM  NAL  120.45  3.000
 B7W  CAN  CAM  NAL  110.42  3.000
 B7W  CAQ  CAN  CAM  125.70  3.000
 B7W  CAM  CAN  CAO  105.80  3.000
 B7W  CAQ  CAN  CAO  128.49  3.000
 B7W  CAR  CAQ  CAV  116.68  3.000
 B7W  CAR  CAQ  CAN  121.62  3.000
 B7W  CAV  CAQ  CAN  121.70  3.000
 B7W  H11  CAV  CAU  120.19  3.000
 B7W  H11  CAV  CAQ  120.27  3.000
 B7W  CAU  CAV  CAQ  119.53  3.000
 B7W  H12  CAU  CAT  120.32  3.000
 B7W  H12  CAU  CAV  121.02  3.000
 B7W  CAT  CAU  CAV  118.65  3.000
 B7W  H13  CAT  NAS  116.78  3.000
 B7W  H13  CAT  CAU  120.43  3.000
 B7W  NAS  CAT  CAU  122.80  3.000
 B7W  CAR  NAS  CAT  118.17  3.000
 B7W  H14  CAR  NAS  115.96  3.000
 B7W  H14  CAR  CAQ  119.87  3.000
 B7W  NAS  CAR  CAQ  124.16  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
 B7W  CONST_01  CAF  CAE  CAD  CAC    0.00  0.0  0
 B7W  CONST_04  CAF  CAG  CAB  CAC    0.00  0.0  0
 B7W  CONST_05  CAE  CAF  CAG  CAB    0.00  0.0  0
 B7W  CONST_06  CAE  CAD  CAC  CAB    0.00  0.0  0
 B7W  CONST_07  CAH  CAD  CAC  CAB  180.00  0.0  0
 B7W  CONST_08  CAD  CAE  CAF  CAG    0.00  0.0  0
 B7W  CONST_09  CAD  CAC  CAB  CAG    0.00  0.0  0
 B7W  CONST_10  CAH  CAD  CAE  CAF  180.00  0.0  0
 B7W  CONST_13  CAO  CAP  CAH  CAD  180.00  0.0  0
 B7W  CONST_14  NAJ  CAI  CAH  CAD  180.00  0.0  0
 B7W  CONST_15  CAN  CAO  CAP  CAH  180.00  0.0  0
 B7W  CONST_16  CAK  CAO  CAP  CAH    0.00  0.0  0
 B7W  CONST_17  CAK  NAJ  CAI  CAH    0.00  0.0  0
 B7W  CONST_18  NAJ  CAI  CAH  CAP    0.00  0.0  0
 B7W  CONST_19  CAQ  CAN  CAO  CAP    0.00  0.0  0
 B7W  CONST_20  CAM  CAN  CAO  CAP  180.00  0.0  0
 B7W  CONST_21  NAJ  CAK  CAO  CAP    0.00  0.0  0
 B7W  CONST_22  NAL  CAK  CAO  CAP  180.00  0.0  0
 B7W  CONST_23  CAI  CAH  CAP  CAO    0.00  0.0  0
 B7W  CONST_26  NAL  CAM  CAN  CAO    0.00  0.0  0
 B7W  CONST_27  CAI  NAJ  CAK  CAO    0.00  0.0  0
 B7W  CONST_28  CAM  NAL  CAK  CAO    0.00  0.0  0
 B7W  CONST_29  NAL  CAK  NAJ  CAI  180.00  0.0  0
 B7W  CONST_30  CAN  CAO  CAK  NAJ  180.00  0.0  0
 B7W  CONST_31  CAM  NAL  CAK  NAJ  180.00  0.0  0
 B7W  CONST_32  CAQ  CAN  CAO  CAK  180.00  0.0  0
 B7W  CONST_33  CAM  CAN  CAO  CAK    0.00  0.0  0
 B7W  CONST_34  CAN  CAM  NAL  CAK    0.00  0.0  0
 B7W  CONST_35  CAQ  CAN  CAM  NAL  180.00  0.0  0
 B7W  CONST_36  CAN  CAO  CAK  NAL    0.00  0.0  0
 B7W  CONST_39  CAU  CAV  CAQ  CAN  180.00  0.0  0
 B7W  CONST_40  NAS  CAR  CAQ  CAN  180.00  0.0  0
 B7W  CONST_41  CAT  CAU  CAV  CAQ    0.00  0.0  0
 B7W  CONST_42  CAT  NAS  CAR  CAQ    0.00  0.0  0
 B7W  CONST_43  NAS  CAT  CAU  CAV    0.00  0.0  0
 B7W  CONST_44  NAS  CAR  CAQ  CAV    0.00  0.0  0
 B7W  CONST_45  CAR  CAQ  CAV  CAU    0.00  0.0  0
 B7W  CONST_46  CAR  NAS  CAT  CAU    0.00  0.0  0
 B7W  CONST_47  CAF  CAG  CAB  NAA  180.00  0.0  0
 B7W  CONST_48  CAD  CAC  CAB  NAA  180.00  0.0  0
 B7W  CONST_49  H6   CAE  CAD  CAC  180.00  0.0  0
 B7W  CONST_50  H4   CAG  CAB  CAC  180.00  0.0  0
 B7W  CONST_51  H5   CAF  CAG  CAB  180.00  0.0  0
 B7W  CONST_52  H1   CAC  CAB  CAG  180.00  0.0  0
 B7W  CONST_53  H7   CAP  CAH  CAD    0.00  0.0  0
 B7W  CONST_54  H8   CAI  CAH  CAD    0.00  0.0  0
 B7W  CONST_55  H10  CAM  CAN  CAO  180.00  0.0  0
 B7W  CONST_56  H9   NAL  CAK  CAO  180.00  0.0  0
 B7W  CONST_57  H11  CAV  CAQ  CAN    0.00  0.0  0
 B7W  CONST_58  H14  CAR  CAQ  CAN    0.00  0.0  0
 B7W  CONST_59  H12  CAU  CAV  CAQ  180.00  0.0  0
 B7W  CONST_60  H13  CAT  CAU  CAV  180.00  0.0  0

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
 B7W  plan-1  CAC  0.020
 B7W  plan-1  CAB  0.020
 B7W  plan-1  NAA  0.020
 B7W  plan-1  CAG  0.020
 B7W  plan-1  CAF  0.020
 B7W  plan-1  CAE  0.020
 B7W  plan-1  CAD  0.020
 B7W  plan-1  CAH  0.020
 B7W  plan-1  H1   0.020
 B7W  plan-1  H4   0.020
 B7W  plan-1  H5   0.020
 B7W  plan-1  H6   0.020
 B7W  plan-2  CAN  0.020
 B7W  plan-2  CAQ  0.020
 B7W  plan-2  CAV  0.020
 B7W  plan-2  CAU  0.020
 B7W  plan-2  CAT  0.020
 B7W  plan-2  NAS  0.020
 B7W  plan-2  CAR  0.020
 B7W  plan-2  H11  0.020
 B7W  plan-2  H12  0.020
 B7W  plan-2  H13  0.020
 B7W  plan-2  H14  0.020
 B7W  plan-3  CAD  0.020
 B7W  plan-3  CAH  0.020
 B7W  plan-3  CAP  0.020
 B7W  plan-3  CAO  0.020
 B7W  plan-3  CAI  0.020
 B7W  plan-3  NAJ  0.020
 B7W  plan-3  CAK  0.020
 B7W  plan-3  NAL  0.020
 B7W  plan-3  CAM  0.020
 B7W  plan-3  CAN  0.020
 B7W  plan-3  CAQ  0.020
 B7W  plan-3  H7   0.020
 B7W  plan-3  H8   0.020
 B7W  plan-3  H9   0.020
 B7W  plan-3  H10  0.020
 B7W  plan-4  CAB  0.020
 B7W  plan-4  NAA  0.020
 B7W  plan-4  H2   0.020
 B7W  plan-4  H3   0.020

