# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 22 11:32:04 2020
#   Inital geometry file: a 76 line input string
#   Ligand name: 4-(2-amino-1-methyl-1H-imidazo[4,5-b]pyridin-6-yl)phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1c(N)nc2ncc(cc12)c3ccc(O)cc3
#
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
 1HP  1HP  4-(2-amino-1-methyl-1H-imidazo[4,5-b]pyridin-6-yl)phenol  ligand  30  18  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_1HP
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
 1HP  CAI   C  CR16  0  -0.286  -0.5471   0.6229  -0.0152
 1HP  CAQ   C  CR56  0   0.308  -1.8697   0.2608   0.0622
 1HP  NAR   N  NR5   0  -0.566  -3.0560   0.9380  -0.0834
 1HP  CAA   C  CH3   0  -0.553  -3.2314   2.3434  -0.3605
 1HP  CAM   C  CR5   0   0.642  -4.0445   0.0092   0.0781
 1HP  NAB   N  NH2   0  -0.854  -5.3457   0.3579   0.0365
 1HP  NAK   N  N     0  -0.520  -3.5980  -1.2019   0.3302
 1HP  CAP   C  CR56  0   0.272  -2.2402  -1.0740   0.3285
 1HP  NAJ   N  N     0  -0.426  -1.3611  -2.0383   0.5359
 1HP  CAH   C  CR16  0  -0.153  -0.0802  -1.6862   0.4737
 1HP  CAO   C  CR6   0  -0.005   0.3902  -0.3965   0.2008
 1HP  CAN   C  CR6   0   0.063   1.8370  -0.1217   0.1494
 1HP  CAF   C  CR16  0  -0.301   2.3634   1.0777   0.6353
 1HP  CAD   C  CR16  0  -0.322   3.7204   1.3454   0.5929
 1HP  CAL   C  CR6   0   0.342   4.6004   0.4060   0.0596
 1HP  OAC   O  OH1   0  -0.631   5.9136   0.7082   0.0409
 1HP  CAE   C  CR16  0  -0.368   4.0957  -0.7957  -0.4294
 1HP  CAG   C  CR16  0  -0.301   2.7336  -1.0469  -0.3856
 1HP  HAI   H  HCR6  0   0.272  -0.2338   1.6322  -0.2524
 1HP  HAA1  H  HCH3  0   0.265  -3.4728   2.5189  -1.4085
 1HP  HAA2  H  HCH3  0   0.267  -4.0220   2.7562   0.2638
 1HP  HAA3  H  HCH3  0   0.273  -2.3130   2.8732  -0.1225
 1HP  HAB1  H  HNH2  0   0.411  -5.6191   1.1614  -0.5051
 1HP  HAB2  H  HNH2  0   0.406  -6.0017  -0.4047  -0.0024
 1HP  HAH   H  HCR6  0   0.248   0.6362  -2.4774   0.6689
 1HP  HAF   H  HCR6  0   0.253   1.7052   1.8170   1.0757
 1HP  HAD   H  HCR6  0   0.264   4.1026   2.2800   0.9840
 1HP  HOAC  H  HOH1  0   0.475   6.4197  -0.0201  -0.3362
 1HP  HAE   H  HCR6  0   0.271   4.7622  -1.5358  -0.8580
 1HP  HAG   H  HCR6  0   0.256   2.3685  -1.9789  -0.7985

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
 1HP  CAD  CAF   aromatic  1.384  0.020  1.384
 1HP  CAD  CAL   aromatic  1.393  0.020  1.393
 1HP  CAF  CAN   aromatic  1.397  0.020  1.397
 1HP  OAC  CAL   single    1.348  0.020  1.348
 1HP  CAL  CAE   aromatic  1.392  0.020  1.392
 1HP  CAH  NAJ   aromatic  1.330  0.020  1.330
 1HP  CAH  CAO   aromatic  1.400  0.020  1.400
 1HP  CAN  CAO   single    1.474  0.020  1.474
 1HP  CAN  CAG   aromatic  1.395  0.020  1.395
 1HP  NAJ  CAP   aromatic  1.321  0.020  1.321
 1HP  CAO  CAI   aromatic  1.402  0.020  1.402
 1HP  CAE  CAG   aromatic  1.386  0.020  1.386
 1HP  CAP  CAQ   aromatic  1.411  0.020  1.411
 1HP  CAP  NAK   aromatic  1.364  0.020  1.364
 1HP  CAI  CAQ   aromatic  1.373  0.020  1.373
 1HP  CAQ  NAR   aromatic  1.374  0.020  1.374
 1HP  NAK  CAM   aromatic  1.315  0.020  1.315
 1HP  NAR  CAM   aromatic  1.366  0.020  1.366
 1HP  NAR  CAA   single    1.443  0.020  1.443
 1HP  CAM  NAB   single    1.348  0.020  1.348
 1HP  CAI  HAI   single    0.930  0.020  1.080
 1HP  CAA  HAA1  single    0.970  0.020  1.090
 1HP  CAA  HAA2  single    0.970  0.020  1.090
 1HP  CAA  HAA3  single    0.970  0.020  1.090
 1HP  NAB  HAB1  single    0.890  0.020  1.040
 1HP  NAB  HAB2  single    0.890  0.020  1.040
 1HP  CAH  HAH   single    0.930  0.020  1.080
 1HP  CAF  HAF   single    0.930  0.020  1.080
 1HP  CAD  HAD   single    0.930  0.020  1.080
 1HP  OAC  HOAC  single    0.850  0.020  0.980
 1HP  CAE  HAE   single    0.930  0.020  1.080
 1HP  CAG  HAG   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
 1HP  HAI   CAI  CAO   121.20  3.000
 1HP  HAI   CAI  CAQ   122.45  3.000
 1HP  CAO   CAI  CAQ   116.33  3.000
 1HP  CAP   CAQ  NAR   105.05  3.000
 1HP  NAR   CAQ  CAI   134.07  3.000
 1HP  CAP   CAQ  CAI   120.87  3.000
 1HP  CAM   NAR  CAA   126.65  3.000
 1HP  CAA   NAR  CAQ   127.26  3.000
 1HP  CAM   NAR  CAQ   106.09  3.000
 1HP  HAA3  CAA  HAA2  107.65  3.000
 1HP  HAA3  CAA  HAA1  108.63  3.000
 1HP  HAA2  CAA  HAA1  109.24  3.000
 1HP  HAA3  CAA  NAR   109.27  3.000
 1HP  HAA2  CAA  NAR   110.33  3.000
 1HP  HAA1  CAA  NAR   111.62  3.000
 1HP  NAK   CAM  NAB   124.88  3.000
 1HP  NAB   CAM  NAR   121.27  3.000
 1HP  NAK   CAM  NAR   113.78  3.000
 1HP  HAB2  NAB  HAB1  114.01  3.000
 1HP  HAB2  NAB  CAM   115.74  3.000
 1HP  HAB1  NAB  CAM   119.02  3.000
 1HP  CAP   NAK  CAM   104.56  3.000
 1HP  NAJ   CAP  NAK   126.43  3.000
 1HP  NAK   CAP  CAQ   110.51  3.000
 1HP  NAJ   CAP  CAQ   123.06  3.000
 1HP  CAH   NAJ  CAP   116.12  3.000
 1HP  HAH   CAH  CAO   119.02  3.000
 1HP  HAH   CAH  NAJ   115.75  3.000
 1HP  CAO   CAH  NAJ   125.23  3.000
 1HP  CAN   CAO  CAH   120.57  3.000
 1HP  CAN   CAO  CAI   121.04  3.000
 1HP  CAH   CAO  CAI   118.39  3.000
 1HP  CAG   CAN  CAF   117.42  3.000
 1HP  CAG   CAN  CAO   121.38  3.000
 1HP  CAF   CAN  CAO   121.19  3.000
 1HP  HAF   CAF  CAD   118.44  3.000
 1HP  HAF   CAF  CAN   119.89  3.000
 1HP  CAD   CAF  CAN   121.66  3.000
 1HP  HAD   CAD  CAL   119.82  3.000
 1HP  HAD   CAD  CAF   120.13  3.000
 1HP  CAL   CAD  CAF   120.05  3.000
 1HP  CAE   CAL  OAC   122.82  3.000
 1HP  CAE   CAL  CAD   119.17  3.000
 1HP  OAC   CAL  CAD   118.01  3.000
 1HP  HOAC  OAC  CAL   110.35  3.000
 1HP  HAE   CAE  CAG   119.53  3.000
 1HP  HAE   CAE  CAL   120.35  3.000
 1HP  CAG   CAE  CAL   120.12  3.000
 1HP  HAG   CAG  CAE   118.38  3.000
 1HP  HAG   CAG  CAN   120.02  3.000
 1HP  CAE   CAG  CAN   121.58  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
 1HP  CONST_01  NAJ   CAH  CAO  CAI    0.00   0.0  0
 1HP  CONST_04  NAJ   CAP  CAQ  CAI    0.00   0.0  0
 1HP  CONST_05  NAK   CAP  CAQ  CAI  180.00   0.0  0
 1HP  CONST_06  CAM   NAR  CAQ  CAI  180.00   0.0  0
 1HP  CONST_07  CAH   NAJ  CAP  CAQ    0.00   0.0  0
 1HP  CONST_08  CAM   NAK  CAP  CAQ    0.00   0.0  0
 1HP  CONST_09  CAH   CAO  CAI  CAQ    0.00   0.0  0
 1HP  CONST_10  CAN   CAO  CAI  CAQ  180.00   0.0  0
 1HP  CONST_11  NAK   CAM  NAR  CAQ    0.00   0.0  0
 1HP  CONST_12  NAJ   CAP  CAQ  NAR  180.00   0.0  0
 1HP  CONST_13  NAK   CAP  CAQ  NAR    0.00   0.0  0
 1HP  CONST_14  CAO   CAI  CAQ  NAR  180.00   0.0  0
 1HP  CONST_15  CAP   NAK  CAM  NAR    0.00   0.0  0
 1HP  CONST_16  NAJ   CAP  NAK  CAM  180.00   0.0  0
 1HP  CONST_17  CAP   CAQ  NAR  CAM    0.00   0.0  0
 1HP  CONST_18  CAH   NAJ  CAP  NAK  180.00   0.0  0
 1HP  CONST_19  CAO   CAH  NAJ  CAP    0.00   0.0  0
 1HP  CONST_20  CAO   CAI  CAQ  CAP    0.00   0.0  0
 1HP  CONST_21  CAN   CAO  CAH  NAJ  180.00   0.0  0
 1HP  CONST_24  CAD   CAF  CAN  CAO  180.00   0.0  0
 1HP  CONST_25  CAE   CAG  CAN  CAO  180.00   0.0  0
 1HP  CONST_26  CAL   CAD  CAF  CAN    0.00   0.0  0
 1HP  CONST_27  CAL   CAE  CAG  CAN    0.00   0.0  0
 1HP  CONST_28  CAE   CAL  CAD  CAF    0.00   0.0  0
 1HP  CONST_29  CAE   CAG  CAN  CAF    0.00   0.0  0
 1HP  CONST_30  CAG   CAN  CAF  CAD    0.00   0.0  0
 1HP  CONST_31  CAG   CAE  CAL  CAD    0.00   0.0  0
 1HP  CONST_32  CAA   NAR  CAQ  CAI    0.00   0.0  0
 1HP  CONST_33  NAB   CAM  NAR  CAQ  180.00   0.0  0
 1HP  CONST_34  CAP   CAQ  NAR  CAA  180.00   0.0  0
 1HP  CONST_35  NAK   CAM  NAR  CAA  180.00   0.0  0
 1HP  CONST_36  CAP   NAK  CAM  NAB  180.00   0.0  0
 1HP  CONST_37  OAC   CAL  CAD  CAF  180.00   0.0  0
 1HP  CONST_38  CAG   CAE  CAL  OAC  180.00   0.0  0
 1HP  CONST_39  HAH   CAH  CAO  CAI  180.00   0.0  0
 1HP  CONST_40  HAI   CAI  CAQ  NAR    0.00   0.0  0
 1HP  CONST_41  HAF   CAF  CAN  CAO    0.00   0.0  0
 1HP  CONST_42  HAG   CAG  CAN  CAO    0.00   0.0  0
 1HP  CONST_43  HAD   CAD  CAF  CAN  180.00   0.0  0
 1HP  CONST_44  HAE   CAE  CAG  CAN  180.00   0.0  0
 1HP  CONST_46  HAB2  NAB  CAM  NAR  180.00   0.0  0
 1HP  Var_01    HAA1  CAA  NAR  CAQ  101.67  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
 1HP  plan-1  CAO   0.020
 1HP  plan-1  CAN   0.020
 1HP  plan-1  CAF   0.020
 1HP  plan-1  CAD   0.020
 1HP  plan-1  CAL   0.020
 1HP  plan-1  OAC   0.020
 1HP  plan-1  CAE   0.020
 1HP  plan-1  CAG   0.020
 1HP  plan-1  HAF   0.020
 1HP  plan-1  HAD   0.020
 1HP  plan-1  HAE   0.020
 1HP  plan-1  HAG   0.020
 1HP  plan-2  CAI   0.020
 1HP  plan-2  CAQ   0.020
 1HP  plan-2  NAR   0.020
 1HP  plan-2  CAA   0.020
 1HP  plan-2  CAM   0.020
 1HP  plan-2  NAB   0.020
 1HP  plan-2  NAK   0.020
 1HP  plan-2  CAP   0.020
 1HP  plan-2  NAJ   0.020
 1HP  plan-2  CAH   0.020
 1HP  plan-2  CAO   0.020
 1HP  plan-2  CAN   0.020
 1HP  plan-2  HAI   0.020
 1HP  plan-2  HAH   0.020
 1HP  plan-3  CAM   0.020
 1HP  plan-3  NAB   0.020
 1HP  plan-3  HAB1  0.020
 1HP  plan-3  HAB2  0.020

