# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 14:17:15 2020
#   Inital geometry file: a 100 line input string
#   Ligand name: 5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nc(N)c2c([nH]c(c3ccccc3)c2c4ccccc4)n1
#
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
 M2N  M2N  5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine  ligand  38  23  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_M2N
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
 M2N  CAK   C  CR16  0  -0.292  -1.5369  -1.7670   1.0532
 M2N  CAG   C  CR16  0  -0.238  -2.2531  -2.9535   1.0951
 M2N  CAD   C  CR16  0  -0.267  -2.0700  -3.9159   0.1098
 M2N  CAH   C  CR16  0  -0.237  -1.1674  -3.6812  -0.9187
 M2N  CAL   C  CR16  0  -0.324  -0.4555  -2.4901  -0.9645
 M2N  CAR   C  CR6   0  -0.044  -0.6304  -1.5174   0.0218
 M2N  CAU   C  CR5   0  -0.032   0.1209  -0.2542  -0.0244
 M2N  C5    C  CR56  0  -0.112   1.5463  -0.0904  -0.0216
 M2N  C6    C  CR6   0   0.401   2.6967  -0.9081   0.0353
 M2N  NAB   N  NH2   0  -0.825   2.6367  -2.2503   0.0795
 M2N  N1    N  N     0  -0.517   3.9034  -0.3509   0.0253
 M2N  C2    C  CR6   0   0.519   4.0058   0.9861  -0.0154
 M2N  NAA   N  NH2   0  -0.826   5.2701   1.4820   0.0146
 M2N  N3    N  N     0  -0.513   3.0093   1.8637  -0.0323
 M2N  C4    C  CR56  0   0.479   1.8113   1.2833  -0.0264
 M2N  NAO   N  NR15  0  -0.734   0.6242   1.9277  -0.0188
 M2N  CAT   C  CR5   0   0.348  -0.4123   1.0125  -0.0297
 M2N  CAQ   C  CR6   0   0.039  -1.8009   1.4659  -0.0482
 M2N  CAI   C  CR16  0  -0.315  -2.1803   2.6181   0.6461
 M2N  CAE   C  CR16  0  -0.241  -3.4953   3.0591   0.6214
 M2N  CAC   C  CR16  0  -0.267  -4.4564   2.3555  -0.0918
 M2N  CAF   C  CR16  0  -0.240  -4.0885   1.2103  -0.7878
 M2N  CAJ   C  CR16  0  -0.303  -2.7743   0.7714  -0.7717
 M2N  HAK   H  HCR6  0   0.248  -1.6745  -1.0247   1.8291
 M2N  HAG   H  HCR6  0   0.256  -2.9512  -3.1306   1.9033
 M2N  HAD   H  HCR6  0   0.256  -2.6263  -4.8437   0.1442
 M2N  HAH   H  HCR6  0   0.258  -1.0206  -4.4240  -1.6922
 M2N  HAL   H  HCR6  0   0.257   0.2331  -2.3067  -1.7805
 M2N  HAB1  H  HNH2  0   0.406   1.7726  -2.7141   0.2994
 M2N  HAB2  H  HNH2  0   0.394   3.4824  -2.7560   0.2831
 M2N  HAA1  H  HNH2  0   0.386   6.0157   0.8580  -0.2420
 M2N  HAA2  H  HNH2  0   0.385   5.3964   2.4432  -0.2531
 M2N  HAO   H  HNR5  0   0.409   0.5168   2.9272  -0.0913
 M2N  HAI   H  HCR6  0   0.255  -1.4512   3.1677   1.2293
 M2N  HAJ   H  HCR6  0   0.256  -2.4999  -0.1101  -1.3356
 M2N  HAE   H  HCR6  0   0.258  -3.7691   3.9524   1.1676
 M2N  HAC   H  HCR6  0   0.258  -5.4827   2.6979  -0.1083
 M2N  HAF   H  HCR6  0   0.258  -4.8267   0.6615  -1.3580

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
 M2N  CAK  CAG   aromatic  1.387  0.020  1.387
 M2N  CAK  CAR   aromatic  1.396  0.020  1.396
 M2N  CAG  CAD   aromatic  1.389  0.020  1.389
 M2N  CAD  CAH   aromatic  1.388  0.020  1.388
 M2N  CAH  CAL   aromatic  1.388  0.020  1.388
 M2N  CAL  CAR   aromatic  1.396  0.020  1.396
 M2N  CAR  CAU   single    1.470  0.020  1.470
 M2N  CAU  C5    aromatic  1.435  0.020  1.435
 M2N  CAU  CAT   aromatic  1.374  0.020  1.374
 M2N  C5   C6    aromatic  1.413  0.020  1.413
 M2N  C5   C4    aromatic  1.399  0.020  1.399
 M2N  C6   NAB   single    1.344  0.020  1.344
 M2N  C6   N1    aromatic  1.329  0.020  1.329
 M2N  N1   C2    aromatic  1.342  0.020  1.342
 M2N  C2   NAA   single    1.358  0.020  1.358
 M2N  C2   N3    aromatic  1.328  0.020  1.328
 M2N  N3   C4    aromatic  1.331  0.020  1.331
 M2N  C4   NAO   aromatic  1.351  0.020  1.351
 M2N  NAO  CAT   aromatic  1.383  0.020  1.383
 M2N  CAT  CAQ   single    1.461  0.020  1.461
 M2N  CAQ  CAI   aromatic  1.398  0.020  1.398
 M2N  CAQ  CAJ   aromatic  1.398  0.020  1.398
 M2N  CAI  CAE   aromatic  1.387  0.020  1.387
 M2N  CAE  CAC   aromatic  1.388  0.020  1.388
 M2N  CAC  CAF   aromatic  1.390  0.020  1.390
 M2N  CAF  CAJ   aromatic  1.386  0.020  1.386
 M2N  CAK  HAK   single    0.930  0.020  1.080
 M2N  CAG  HAG   single    0.930  0.020  1.080
 M2N  CAD  HAD   single    0.930  0.020  1.080
 M2N  CAH  HAH   single    0.930  0.020  1.080
 M2N  CAL  HAL   single    0.930  0.020  1.080
 M2N  NAB  HAB1  single    0.890  0.020  1.040
 M2N  NAB  HAB2  single    0.890  0.020  1.040
 M2N  NAA  HAA1  single    0.890  0.020  1.040
 M2N  NAA  HAA2  single    0.890  0.020  1.040
 M2N  NAO  HAO   single    0.860  0.020  1.020
 M2N  CAI  HAI   single    0.930  0.020  1.080
 M2N  CAJ  HAJ   single    0.930  0.020  1.080
 M2N  CAE  HAE   single    0.930  0.020  1.080
 M2N  CAC  HAC   single    0.930  0.020  1.080
 M2N  CAF  HAF   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
 M2N  HAK   CAK  CAR   119.31  3.000
 M2N  HAK   CAK  CAG   119.96  3.000
 M2N  CAR   CAK  CAG   120.72  3.000
 M2N  HAG   CAG  CAD   120.08  3.000
 M2N  HAG   CAG  CAK   119.71  3.000
 M2N  CAD   CAG  CAK   120.21  3.000
 M2N  HAD   CAD  CAH   120.17  3.000
 M2N  HAD   CAD  CAG   120.23  3.000
 M2N  CAH   CAD  CAG   119.60  3.000
 M2N  HAH   CAH  CAL   119.71  3.000
 M2N  HAH   CAH  CAD   120.10  3.000
 M2N  CAL   CAH  CAD   120.18  3.000
 M2N  HAL   CAL  CAR   119.59  3.000
 M2N  HAL   CAL  CAH   119.73  3.000
 M2N  CAR   CAL  CAH   120.68  3.000
 M2N  CAU   CAR  CAL   120.82  3.000
 M2N  CAU   CAR  CAK   120.58  3.000
 M2N  CAL   CAR  CAK   118.61  3.000
 M2N  CAT   CAU  C5    106.27  3.000
 M2N  CAT   CAU  CAR   126.42  3.000
 M2N  C5    CAU  CAR   127.28  3.000
 M2N  C4    C5   C6    114.48  3.000
 M2N  C4    C5   CAU   107.47  3.000
 M2N  C6    C5   CAU   137.99  3.000
 M2N  N1    C6   NAB   117.35  3.000
 M2N  N1    C6   C5    119.76  3.000
 M2N  NAB   C6   C5    122.89  3.000
 M2N  HAB2  NAB  HAB1  116.51  3.000
 M2N  HAB2  NAB  C6    118.10  3.000
 M2N  HAB1  NAB  C6    120.43  3.000
 M2N  C2    N1   C6    119.16  3.000
 M2N  N3    C2   NAA   117.23  3.000
 M2N  N3    C2   N1    127.00  3.000
 M2N  NAA   C2   N1    115.73  3.000
 M2N  HAA2  NAA  HAA1  115.59  3.000
 M2N  HAA2  NAA  C2    117.38  3.000
 M2N  HAA1  NAA  C2    117.25  3.000
 M2N  C4    N3   C2    112.78  3.000
 M2N  NAO   C4   N3    125.65  3.000
 M2N  NAO   C4   C5    107.58  3.000
 M2N  N3    C4   C5    126.77  3.000
 M2N  HAO   NAO  CAT   125.16  3.000
 M2N  HAO   NAO  C4    124.50  3.000
 M2N  CAT   NAO  C4    110.06  3.000
 M2N  CAQ   CAT  NAO   120.48  3.000
 M2N  CAQ   CAT  CAU   130.91  3.000
 M2N  NAO   CAT  CAU   108.61  3.000
 M2N  CAJ   CAQ  CAI   118.53  3.000
 M2N  CAJ   CAQ  CAT   120.96  3.000
 M2N  CAI   CAQ  CAT   120.50  3.000
 M2N  HAI   CAI  CAE   119.09  3.000
 M2N  HAI   CAI  CAQ   120.20  3.000
 M2N  CAE   CAI  CAQ   120.70  3.000
 M2N  HAE   CAE  CAC   120.16  3.000
 M2N  HAE   CAE  CAI   119.56  3.000
 M2N  CAC   CAE  CAI   120.28  3.000
 M2N  HAC   CAC  CAF   120.28  3.000
 M2N  HAC   CAC  CAE   120.27  3.000
 M2N  CAF   CAC  CAE   119.45  3.000
 M2N  HAF   CAF  CAJ   119.50  3.000
 M2N  HAF   CAF  CAC   120.08  3.000
 M2N  CAJ   CAF  CAC   120.41  3.000
 M2N  HAJ   CAJ  CAF   119.51  3.000
 M2N  HAJ   CAJ  CAQ   119.87  3.000
 M2N  CAF   CAJ  CAQ   120.61  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
 M2N  CONST_01  CAH   CAD  CAG  CAK    0.00  0.0  0
 M2N  CONST_02  CAH   CAL  CAR  CAK    0.00  0.0  0
 M2N  CONST_05  CAL   CAR  CAK  CAG    0.00  0.0  0
 M2N  CONST_06  CAU   CAR  CAK  CAG  180.00  0.0  0
 M2N  CONST_07  CAL   CAH  CAD  CAG    0.00  0.0  0
 M2N  CONST_08  CAR   CAK  CAG  CAD    0.00  0.0  0
 M2N  CONST_09  CAR   CAL  CAH  CAD    0.00  0.0  0
 M2N  CONST_10  CAU   CAR  CAL  CAH  180.00  0.0  0
 M2N  CONST_13  C6    C5   CAU  CAR    0.00  0.0  0
 M2N  CONST_14  C4    C5   CAU  CAR  180.00  0.0  0
 M2N  CONST_15  NAO   CAT  CAU  CAR  180.00  0.0  0
 M2N  CONST_16  CAQ   CAT  CAU  CAR    0.00  0.0  0
 M2N  CONST_17  N1    C6   C5   CAU  180.00  0.0  0
 M2N  CONST_18  N3    C4   C5   CAU  180.00  0.0  0
 M2N  CONST_19  NAO   C4   C5   CAU    0.00  0.0  0
 M2N  CONST_20  C4    NAO  CAT  CAU    0.00  0.0  0
 M2N  CONST_23  NAO   CAT  CAU  C5     0.00  0.0  0
 M2N  CONST_24  CAQ   CAT  CAU  C5   180.00  0.0  0
 M2N  CONST_25  C2    N1   C6   C5     0.00  0.0  0
 M2N  CONST_26  C2    N3   C4   C5     0.00  0.0  0
 M2N  CONST_27  CAT   NAO  C4   C5     0.00  0.0  0
 M2N  CONST_28  CAT   CAU  C5   C6   180.00  0.0  0
 M2N  CONST_29  N3    C4   C5   C6     0.00  0.0  0
 M2N  CONST_30  NAO   C4   C5   C6   180.00  0.0  0
 M2N  CONST_31  N3    C2   N1   C6     0.00  0.0  0
 M2N  CONST_32  C4    C5   C6   N1     0.00  0.0  0
 M2N  CONST_33  C4    N3   C2   N1     0.00  0.0  0
 M2N  CONST_34  NAO   C4   N3   C2   180.00  0.0  0
 M2N  CONST_35  CAT   NAO  C4   N3   180.00  0.0  0
 M2N  CONST_36  CAT   CAU  C5   C4     0.00  0.0  0
 M2N  CONST_37  CAQ   CAT  NAO  C4   180.00  0.0  0
 M2N  CONST_40  CAE   CAI  CAQ  CAT  180.00  0.0  0
 M2N  CONST_41  CAF   CAJ  CAQ  CAT  180.00  0.0  0
 M2N  CONST_42  CAC   CAE  CAI  CAQ    0.00  0.0  0
 M2N  CONST_43  CAC   CAF  CAJ  CAQ    0.00  0.0  0
 M2N  CONST_44  CAF   CAJ  CAQ  CAI    0.00  0.0  0
 M2N  CONST_45  CAF   CAC  CAE  CAI    0.00  0.0  0
 M2N  CONST_46  CAJ   CAQ  CAI  CAE    0.00  0.0  0
 M2N  CONST_47  CAJ   CAF  CAC  CAE    0.00  0.0  0
 M2N  CONST_48  NAB   C6   C5   CAU    0.00  0.0  0
 M2N  CONST_49  NAA   C2   N1   C6   180.00  0.0  0
 M2N  CONST_50  C4    C5   C6   NAB  180.00  0.0  0
 M2N  CONST_51  C2    N1   C6   NAB  180.00  0.0  0
 M2N  CONST_52  C4    N3   C2   NAA  180.00  0.0  0
 M2N  CONST_53  HAD   CAD  CAG  CAK  180.00  0.0  0
 M2N  CONST_54  HAL   CAL  CAR  CAK  180.00  0.0  0
 M2N  CONST_55  HAH   CAH  CAD  CAG  180.00  0.0  0
 M2N  CONST_56  HAK   CAK  CAG  CAD  180.00  0.0  0
 M2N  CONST_57  HAG   CAG  CAD  CAH  180.00  0.0  0
 M2N  CONST_58  HAO   NAO  CAT  CAU  180.00  0.0  0
 M2N  CONST_59  HAI   CAI  CAQ  CAT    0.00  0.0  0
 M2N  CONST_60  HAJ   CAJ  CAQ  CAT    0.00  0.0  0
 M2N  CONST_61  HAE   CAE  CAI  CAQ  180.00  0.0  0
 M2N  CONST_62  HAF   CAF  CAJ  CAQ  180.00  0.0  0
 M2N  CONST_63  HAC   CAC  CAE  CAI  180.00  0.0  0
 M2N  CONST_65  HAB2  NAB  C6   C5   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
 M2N  plan-1  CAK   0.020
 M2N  plan-1  CAG   0.020
 M2N  plan-1  CAD   0.020
 M2N  plan-1  CAH   0.020
 M2N  plan-1  CAL   0.020
 M2N  plan-1  CAR   0.020
 M2N  plan-1  CAU   0.020
 M2N  plan-1  HAK   0.020
 M2N  plan-1  HAG   0.020
 M2N  plan-1  HAD   0.020
 M2N  plan-1  HAH   0.020
 M2N  plan-1  HAL   0.020
 M2N  plan-2  CAT   0.020
 M2N  plan-2  CAQ   0.020
 M2N  plan-2  CAI   0.020
 M2N  plan-2  CAE   0.020
 M2N  plan-2  CAC   0.020
 M2N  plan-2  CAF   0.020
 M2N  plan-2  CAJ   0.020
 M2N  plan-2  HAI   0.020
 M2N  plan-2  HAJ   0.020
 M2N  plan-2  HAE   0.020
 M2N  plan-2  HAC   0.020
 M2N  plan-2  HAF   0.020
 M2N  plan-3  CAR   0.020
 M2N  plan-3  CAU   0.020
 M2N  plan-3  C5    0.020
 M2N  plan-3  C6    0.020
 M2N  plan-3  NAB   0.020
 M2N  plan-3  N1    0.020
 M2N  plan-3  C2    0.020
 M2N  plan-3  NAA   0.020
 M2N  plan-3  N3    0.020
 M2N  plan-3  C4    0.020
 M2N  plan-3  NAO   0.020
 M2N  plan-3  CAT   0.020
 M2N  plan-3  CAQ   0.020
 M2N  plan-3  HAO   0.020
 M2N  plan-4  C6    0.020
 M2N  plan-4  NAB   0.020
 M2N  plan-4  HAB1  0.020
 M2N  plan-4  HAB2  0.020
 M2N  plan-5  C2    0.020
 M2N  plan-5  NAA   0.020
 M2N  plan-5  HAA1  0.020
 M2N  plan-5  HAA2  0.020

