# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 20:11:43 2020
#   Inital geometry file: a 93 line input string
#   Ligand name: N~4~-cyclopropyl-2-phenylquinazoline-4,7-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc2c(NC3CC3)nc(nc2c1)c4ccccc4
#
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
 IRG  IRG  N~4~-cyclopropyl-2-phenylquinazoline-4,7-diamine  ligand  37  21  .  2022-09-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_IRG
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
 IRG  N1    N  N     0  -0.495   0.4560  -0.8653  -0.1968
 IRG  C2    C  CR6   0   0.362   0.8429   0.4065  -0.0168
 IRG  N3    N  N     0  -0.502   0.0661   1.4528   0.0905
 IRG  C4    C  CR66  0   0.275  -1.2738   1.2345   0.0221
 IRG  C5    C  CR66  0  -0.055  -1.8004  -0.0644  -0.1554
 IRG  C6    C  CR6   0   0.534  -0.8373  -1.1186  -0.2640
 IRG  CAB   C  CR16  0  -0.258   5.0671   1.0503   0.2136
 IRG  CAC   C  CR16  0  -0.241   4.1903   2.1248   0.3063
 IRG  CAD   C  CR16  0  -0.241   4.5641  -0.2332   0.0463
 IRG  CAE   C  CR16  0  -0.288   2.8221   1.9163   0.2320
 IRG  CAF   C  CR16  0  -0.290   3.1948  -0.4430  -0.0285
 IRG  CAG   C  CR16  0  -0.323  -4.0361   0.8491  -0.0933
 IRG  CAH   C  CR16  0  -0.300  -3.1978  -0.2244  -0.2061
 IRG  CAI   C  CR16  0  -0.425  -2.1421   2.3293   0.1330
 IRG  CAJ   C  CH2   0  -0.518  -0.7033  -4.7975  -0.0212
 IRG  CAK   C  CH2   0  -0.471   0.3862  -4.0105   0.6419
 IRG  NAN   N  NH1   0  -0.679  -1.2182  -2.3954  -0.4326
 IRG  CAO   C  CR6   0   0.347  -3.5176   2.1596   0.0797
 IRG  CAP   C  CR6   0  -0.015   2.3076   0.6299   0.0627
 IRG  CAU   C  CH1   0  -0.078  -0.2939  -3.4708  -0.5735
 IRG  HNAA  H  HNH2  0   0.389  -5.3227   3.0884  -0.0859
 IRG  HNAB  H  HNH2  0   0.389  -4.0153   4.1354   0.1022
 IRG  HAB   H  HCR6  0   0.258   6.1357   1.2127   0.2709
 IRG  HAC   H  HCR6  0   0.256   4.5737   3.1284   0.4377
 IRG  HAD   H  HCR6  0   0.256   5.2410  -1.0747  -0.0259
 IRG  HAE   H  HCR6  0   0.251   2.1417   2.7535   0.3048
 IRG  HAF   H  HCR6  0   0.261   2.8038  -1.4431  -0.1582
 IRG  HAG   H  HCR6  0   0.268  -5.1086   0.7037  -0.1320
 IRG  HAH   H  HCR6  0   0.252  -3.6436  -1.2031  -0.3345
 IRG  HAI   H  HCR6  0   0.254  -1.7142   3.3158   0.2672
 IRG  HAJ   H  HCH2  0   0.258  -0.4409  -5.6818  -0.5865
 IRG  HAJA  H  HCH2  0   0.257  -1.6595  -4.8553   0.4846
 IRG  HAK   H  HCH2  0   0.252   0.1607  -3.5374   1.5885
 IRG  HAKA  H  HCH2  0   0.252   1.4100  -4.3441   0.5360
 IRG  HNAN  H  HNH1  0   0.407  -2.1868  -2.5939  -0.6169
 IRG  HAU   H  HCH1  0   0.263   0.2808  -3.4718  -1.4951
 IRG  NAA   N  NH2   0  -0.860  -4.3770   3.2060   0.2368

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
 IRG  N1   C6    aromatic  1.320  0.020  1.320
 IRG  N1   C2    aromatic  1.341  0.020  1.341
 IRG  CAP  C2    single    1.484  0.020  1.484
 IRG  C2   N3    aromatic  1.308  0.020  1.308
 IRG  N3   C4    aromatic  1.359  0.020  1.359
 IRG  C5   C4    aromatic  1.413  0.020  1.413
 IRG  C4   CAI   aromatic  1.402  0.020  1.402
 IRG  C6   C5    aromatic  1.432  0.020  1.432
 IRG  C5   CAH   aromatic  1.407  0.020  1.407
 IRG  NAN  C6    single    1.343  0.020  1.343
 IRG  CAO  NAA   single    1.363  0.020  1.363
 IRG  NAA  HNAA  single    0.890  0.020  1.040
 IRG  NAA  HNAB  single    0.890  0.020  1.040
 IRG  CAC  CAB   aromatic  1.390  0.020  1.390
 IRG  CAB  CAD   aromatic  1.389  0.020  1.389
 IRG  CAB  HAB   single    0.930  0.020  1.080
 IRG  CAC  CAE   aromatic  1.386  0.020  1.386
 IRG  CAC  HAC   single    0.930  0.020  1.080
 IRG  CAD  CAF   aromatic  1.387  0.020  1.387
 IRG  CAD  HAD   single    0.930  0.020  1.080
 IRG  CAE  CAP   aromatic  1.396  0.020  1.396
 IRG  CAE  HAE   single    0.930  0.020  1.080
 IRG  CAP  CAF   aromatic  1.395  0.020  1.395
 IRG  CAF  HAF   single    0.930  0.020  1.080
 IRG  CAH  CAG   aromatic  1.367  0.020  1.367
 IRG  CAG  CAO   aromatic  1.420  0.020  1.420
 IRG  CAG  HAG   single    0.930  0.020  1.080
 IRG  CAH  HAH   single    0.930  0.020  1.080
 IRG  CAI  CAO   aromatic  1.387  0.020  1.387
 IRG  CAI  HAI   single    0.930  0.020  1.080
 IRG  CAK  CAJ   single    1.499  0.020  1.499
 IRG  CAJ  CAU   single    1.494  0.020  1.494
 IRG  CAJ  HAJ   single    0.970  0.020  1.090
 IRG  CAJ  HAJA  single    0.970  0.020  1.090
 IRG  CAK  CAU   single    1.494  0.020  1.494
 IRG  CAK  HAK   single    0.970  0.020  1.090
 IRG  CAK  HAKA  single    0.970  0.020  1.090
 IRG  CAU  NAN   single    1.425  0.020  1.425
 IRG  NAN  HNAN  single    0.860  0.020  1.020
 IRG  CAU  HAU   single    0.970  0.020  1.090

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
 IRG  C6    N1   C2    118.13  3.000
 IRG  CAP   C2   N3    117.49  3.000
 IRG  N3    C2   N1    126.75  3.000
 IRG  CAP   C2   N1    115.77  3.000
 IRG  C4    N3   C2    116.93  3.000
 IRG  CAI   C4   C5    119.81  3.000
 IRG  CAI   C4   N3    118.76  3.000
 IRG  C5    C4   N3    121.43  3.000
 IRG  CAH   C5   C6    125.54  3.000
 IRG  CAH   C5   C4    118.63  3.000
 IRG  C6    C5   C4    115.83  3.000
 IRG  NAN   C6   C5    121.24  3.000
 IRG  NAN   C6   N1    117.83  3.000
 IRG  C5    C6   N1    120.93  3.000
 IRG  HAB   CAB  CAD   120.17  3.000
 IRG  HAB   CAB  CAC   120.22  3.000
 IRG  CAD   CAB  CAC   119.61  3.000
 IRG  HAC   CAC  CAE   119.71  3.000
 IRG  HAC   CAC  CAB   120.09  3.000
 IRG  CAE   CAC  CAB   120.19  3.000
 IRG  HAD   CAD  CAF   119.75  3.000
 IRG  HAD   CAD  CAB   120.01  3.000
 IRG  CAF   CAD  CAB   120.25  3.000
 IRG  HAE   CAE  CAP   119.33  3.000
 IRG  HAE   CAE  CAC   120.08  3.000
 IRG  CAP   CAE  CAC   120.60  3.000
 IRG  HAF   CAF  CAP   119.28  3.000
 IRG  HAF   CAF  CAD   120.20  3.000
 IRG  CAP   CAF  CAD   120.52  3.000
 IRG  HAG   CAG  CAO   119.33  3.000
 IRG  HAG   CAG  CAH   119.94  3.000
 IRG  CAO   CAG  CAH   120.73  3.000
 IRG  HAH   CAH  CAG   117.84  3.000
 IRG  HAH   CAH  C5    121.05  3.000
 IRG  CAG   CAH  C5    121.12  3.000
 IRG  HAI   CAI  CAO   120.52  3.000
 IRG  HAI   CAI  C4    118.44  3.000
 IRG  CAO   CAI  C4    121.04  3.000
 IRG  HAJA  CAJ  HAJ   114.48  3.000
 IRG  HAJA  CAJ  CAU   117.51  3.000
 IRG  HAJ   CAJ  CAU   117.79  3.000
 IRG  HAJA  CAJ  CAK   117.58  3.000
 IRG  HAJ   CAJ  CAK   118.95  3.000
 IRG  CAU   CAJ  CAK    59.87  3.000
 IRG  HAKA  CAK  HAK   114.68  3.000
 IRG  HAKA  CAK  CAU   117.56  3.000
 IRG  HAK   CAK  CAU   117.33  3.000
 IRG  HAKA  CAK  CAJ   118.86  3.000
 IRG  HAK   CAK  CAJ   117.72  3.000
 IRG  CAU   CAK  CAJ    59.91  3.000
 IRG  HNAN  NAN  CAU   117.23  3.000
 IRG  HNAN  NAN  C6    118.94  3.000
 IRG  CAU   NAN  C6    123.09  3.000
 IRG  CAI   CAO  CAG   118.67  3.000
 IRG  CAI   CAO  NAA   121.79  3.000
 IRG  CAG   CAO  NAA   119.49  3.000
 IRG  CAF   CAP  CAE   118.84  3.000
 IRG  CAF   CAP  C2    120.56  3.000
 IRG  CAE   CAP  C2    120.61  3.000
 IRG  HAU   CAU  NAN   115.33  3.000
 IRG  HAU   CAU  CAK   116.70  3.000
 IRG  NAN   CAU  CAK   119.18  3.000
 IRG  HAU   CAU  CAJ   117.25  3.000
 IRG  NAN   CAU  CAJ   117.11  3.000
 IRG  CAK   CAU  CAJ    60.21  3.000
 IRG  HNAB  NAA  HNAA  113.76  3.000
 IRG  HNAB  NAA  CAO   117.84  3.000
 IRG  HNAA  NAA  CAO   117.77  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
 IRG  CONST_01  C4    C5   C6   N1     0.00   0.0  0
 IRG  CONST_02  CAH   C5   C6   N1   180.00   0.0  0
 IRG  CONST_03  CAE   CAP  C2   N1   180.00   0.0  0
 IRG  CONST_04  CAF   CAP  C2   N1     0.00   0.0  0
 IRG  CONST_05  C4    N3   C2   N1     0.00   0.0  0
 IRG  CONST_06  C5    C6   N1   C2     0.00   0.0  0
 IRG  CONST_07  CAC   CAE  CAP  C2   180.00   0.0  0
 IRG  CONST_08  CAD   CAF  CAP  C2   180.00   0.0  0
 IRG  CONST_09  C5    C4   N3   C2     0.00   0.0  0
 IRG  CONST_10  CAI   C4   N3   C2   180.00   0.0  0
 IRG  CONST_11  C6    N1   C2   N3     0.00   0.0  0
 IRG  CONST_12  CAE   CAP  C2   N3     0.00   0.0  0
 IRG  CONST_13  CAF   CAP  C2   N3   180.00   0.0  0
 IRG  CONST_14  C6    C5   C4   N3     0.00   0.0  0
 IRG  CONST_15  CAH   C5   C4   N3   180.00   0.0  0
 IRG  CONST_16  CAO   CAI  C4   N3   180.00   0.0  0
 IRG  CONST_17  CAP   C2   N3   C4   180.00   0.0  0
 IRG  CONST_18  CAG   CAH  C5   C4     0.00   0.0  0
 IRG  CONST_19  CAG   CAO  CAI  C4     0.00   0.0  0
 IRG  CONST_20  CAO   CAI  C4   C5     0.00   0.0  0
 IRG  CONST_21  CAO   CAG  CAH  C5     0.00   0.0  0
 IRG  CONST_22  CAP   C2   N1   C6   180.00   0.0  0
 IRG  CONST_23  CAI   C4   C5   C6   180.00   0.0  0
 IRG  CONST_24  CAG   CAH  C5   C6   180.00   0.0  0
 IRG  CONST_25  CAP   CAE  CAC  CAB    0.00   0.0  0
 IRG  CONST_26  CAP   CAF  CAD  CAB    0.00   0.0  0
 IRG  CONST_27  CAF   CAD  CAB  CAC    0.00   0.0  0
 IRG  CONST_28  CAF   CAP  CAE  CAC    0.00   0.0  0
 IRG  CONST_29  CAE   CAC  CAB  CAD    0.00   0.0  0
 IRG  CONST_30  CAE   CAP  CAF  CAD    0.00   0.0  0
 IRG  CONST_31  CAI   C4   C5   CAH    0.00   0.0  0
 IRG  CONST_32  CAI   CAO  CAG  CAH    0.00   0.0  0
 IRG  CONST_33  NAN   C6   N1   C2   180.00   0.0  0
 IRG  CONST_34  NAN   C6   C5   C4   180.00   0.0  0
 IRG  CONST_35  NAA   CAO  CAI  C4   180.00   0.0  0
 IRG  CONST_36  CAH   CAG  CAO  NAA  180.00   0.0  0
 IRG  CONST_37  NAN   C6   C5   CAH    0.00   0.0  0
 IRG  CONST_38  CAU   NAN  C6   N1     0.00   0.0  0
 IRG  CONST_39  CAU   NAN  C6   C5   180.00   0.0  0
 IRG  CONST_40  HAE   CAE  CAP  C2     0.00   0.0  0
 IRG  CONST_41  HAF   CAF  CAP  C2     0.00   0.0  0
 IRG  CONST_42  HAI   CAI  C4   N3     0.00   0.0  0
 IRG  CONST_43  HAH   CAH  C5   C4   180.00   0.0  0
 IRG  CONST_44  HAG   CAG  CAH  C5   180.00   0.0  0
 IRG  CONST_45  HAD   CAD  CAB  CAC  180.00   0.0  0
 IRG  CONST_46  HAC   CAC  CAB  CAD  180.00   0.0  0
 IRG  CONST_47  HAB   CAB  CAC  CAE  180.00   0.0  0
 IRG  CONST_48  HNAN  NAN  C6   N1   180.00   0.0  0
 IRG  Var_01    CAJ   CAU  NAN  C6   147.16  30.0  1
 IRG  Var_02    NAN   CAU  CAK  CAJ  106.37  30.0  1

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 IRG  chir_01  CAU  CAJ  CAK  NAN  both

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
 IRG  plan-1  C2    0.020
 IRG  plan-1  CAB   0.020
 IRG  plan-1  CAC   0.020
 IRG  plan-1  CAD   0.020
 IRG  plan-1  CAE   0.020
 IRG  plan-1  CAF   0.020
 IRG  plan-1  CAP   0.020
 IRG  plan-1  HAB   0.020
 IRG  plan-1  HAC   0.020
 IRG  plan-1  HAD   0.020
 IRG  plan-1  HAE   0.020
 IRG  plan-1  HAF   0.020
 IRG  plan-2  N1    0.020
 IRG  plan-2  C2    0.020
 IRG  plan-2  N3    0.020
 IRG  plan-2  C4    0.020
 IRG  plan-2  C5    0.020
 IRG  plan-2  C6    0.020
 IRG  plan-2  CAG   0.020
 IRG  plan-2  CAH   0.020
 IRG  plan-2  CAI   0.020
 IRG  plan-2  NAN   0.020
 IRG  plan-2  CAO   0.020
 IRG  plan-2  CAP   0.020
 IRG  plan-2  HAG   0.020
 IRG  plan-2  HAH   0.020
 IRG  plan-2  HAI   0.020
 IRG  plan-2  NAA   0.020
 IRG  plan-3  C6    0.020
 IRG  plan-3  NAN   0.020
 IRG  plan-3  CAU   0.020
 IRG  plan-3  HNAN  0.020
 IRG  plan-4  CAO   0.020
 IRG  plan-4  HNAA  0.020
 IRG  plan-4  HNAB  0.020
 IRG  plan-4  NAA   0.020

