# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 06:27:32 2020
#   Inital geometry file: a 106 line input string
#   Ligand name: 3-(2,4-diamino-6-methylquinazolin-7-yl)-4-ethoxybenzaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOc1ccc(C=O)cc1c2cc3nc(N)nc(N)c3cc2C
#
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
 Q20  Q20  3-(2,4-diamino-6-methylquinazolin-7-yl)-4-ethoxybenzaldehyde  ligand  42  24  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_Q20
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
 Q20  C1    C  CR6   0   0.479  -4.0367   0.2588  -0.7476
 Q20  N2    N  N     0  -0.510  -4.8060  -0.3644   0.1190
 Q20  C3    C  CR6   0   0.512  -4.2092  -1.0707   1.1012
 Q20  N4    N  N     0  -0.531  -2.9161  -1.2112   1.3004
 Q20  C5    C  CR66  0   0.258  -2.1085  -0.5811   0.4164
 Q20  C6    C  CR66  0  -0.029  -2.6006   0.1872  -0.6542
 Q20  C7    C  CR16  0  -0.353  -1.7076   0.8161  -1.5371
 Q20  C8    C  CR6   0   0.081  -0.3442   0.7132  -1.3882
 Q20  C9    C  CR6   0   0.070   0.1516  -0.0599  -0.3078
 Q20  C10   C  CR16  0  -0.361  -0.7091  -0.6862   0.5606
 Q20  N11   N  NH2   0  -0.826  -4.6338   0.9682  -1.7093
 Q20  N12   N  NH2   0  -0.825  -5.0535  -1.7231   1.9352
 Q20  C13   C  CH3   0  -0.744   0.5880   1.3794  -2.3559
 Q20  C14   C  CR6   0  -0.076   1.6132  -0.2310  -0.1156
 Q20  C15   C  CR6   0   0.394   2.3797   0.7969   0.4600
 Q20  C16   C  CR16  0  -0.371   3.7548   0.6254   0.6521
 Q20  C17   C  CR16  0  -0.257   4.3612  -0.5565   0.2740
 Q20  C18   C  CR6   0  -0.025   3.6148  -1.5859  -0.2949
 Q20  C19   C  CR16  0  -0.292   2.2427  -1.4060  -0.4781
 Q20  O20   O  O2    0  -0.447   1.7105   1.8990   0.7958
 Q20  C21   C  CH2   0  -0.198   2.3983   2.9952   1.3937
 Q20  C22   C  CH3   0  -0.680   1.3944   4.0972   1.6263
 Q20  C23   C  C1    0   0.110   4.2273  -2.8480  -0.7060
 Q20  O24   O  O     0  -0.397   5.4038  -3.1168  -0.5987
 Q20  H7    H  HCR6  0   0.242  -2.0832   1.3964  -2.3722
 Q20  H10   H  HCR6  0   0.245  -0.3215  -1.2727   1.3847
 Q20  HN11  H  HNH2  0   0.403  -5.6369   0.9575  -1.7791
 Q20  HN1A  H  HNH2  0   0.416  -4.1256   1.4197  -2.4470
 Q20  HN12  H  HNH2  0   0.388  -6.0162  -1.4343   1.9547
 Q20  HN1B  H  HNH2  0   0.387  -4.6787  -2.0793   2.7973
 Q20  H13   H  HCH3  0   0.247   1.2276   2.1130  -1.8626
 Q20  H13A  H  HCH3  0   0.244   1.2454   0.6584  -2.8451
 Q20  H13B  H  HCH3  0   0.249   0.0317   1.8981  -3.1357
 Q20  H16   H  HCR6  0   0.290   4.3561   1.4043   1.0998
 Q20  H17   H  HCR6  0   0.271   5.4258  -0.6780   0.4274
 Q20  H19   H  HCR6  0   0.264   1.6560  -2.2031  -0.9221
 Q20  H21   H  HCH2  0   0.234   2.8532   2.6787   2.3375
 Q20  H21A  H  HCH2  0   0.233   3.2005   3.3411   0.7345
 Q20  H22   H  HCH3  0   0.240   1.8902   4.9403   2.1057
 Q20  H22A  H  HCH3  0   0.237   0.9648   4.4478   0.6880
 Q20  H22B  H  HCH3  0   0.237   0.5856   3.7688   2.2790
 Q20  H23   H  H     0   0.191   3.5196  -3.5761  -1.1418

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
 Q20  C1   N2    aromatic  1.316  0.020  1.316
 Q20  C1   C6    aromatic  1.441  0.020  1.441
 Q20  C1   N11   single    1.336  0.020  1.336
 Q20  N2   C3    aromatic  1.349  0.020  1.349
 Q20  C3   N4    aromatic  1.316  0.020  1.316
 Q20  C3   N12   single    1.354  0.020  1.354
 Q20  N4   C5    aromatic  1.353  0.020  1.353
 Q20  C5   C6    aromatic  1.407  0.020  1.407
 Q20  C5   C10   aromatic  1.411  0.020  1.411
 Q20  C6   C7    aromatic  1.404  0.020  1.404
 Q20  C7   C8    aromatic  1.375  0.020  1.375
 Q20  C8   C9    aromatic  1.418  0.020  1.418
 Q20  C8   C13   single    1.500  0.020  1.500
 Q20  C9   C10   aromatic  1.374  0.020  1.374
 Q20  C9   C14   single    1.484  0.020  1.484
 Q20  C14  C15   aromatic  1.406  0.020  1.406
 Q20  C14  C19   aromatic  1.381  0.020  1.381
 Q20  C15  C16   aromatic  1.399  0.020  1.399
 Q20  C15  O20   single    1.332  0.020  1.332
 Q20  C16  C17   aromatic  1.381  0.020  1.381
 Q20  C17  C18   aromatic  1.393  0.020  1.393
 Q20  C18  C19   aromatic  1.396  0.020  1.396
 Q20  C18  C23   single    1.462  0.020  1.462
 Q20  O20  C21   single    1.426  0.020  1.426
 Q20  C21  C22   single    1.509  0.020  1.509
 Q20  C23  O24   double    1.212  0.020  1.212
 Q20  C7   H7    single    0.930  0.020  1.080
 Q20  C10  H10   single    0.930  0.020  1.080
 Q20  N11  HN11  single    0.860  0.020  1.020
 Q20  N11  HN1A  single    0.860  0.020  1.020
 Q20  N12  HN12  single    0.890  0.020  1.040
 Q20  N12  HN1B  single    0.890  0.020  1.040
 Q20  C13  H13   single    0.970  0.020  1.090
 Q20  C13  H13A  single    0.970  0.020  1.090
 Q20  C13  H13B  single    0.970  0.020  1.090
 Q20  C16  H16   single    0.930  0.020  1.080
 Q20  C17  H17   single    0.930  0.020  1.080
 Q20  C19  H19   single    0.930  0.020  1.080
 Q20  C21  H21   single    0.970  0.020  1.090
 Q20  C21  H21A  single    0.970  0.020  1.090
 Q20  C22  H22   single    0.970  0.020  1.090
 Q20  C22  H22A  single    0.970  0.020  1.090
 Q20  C22  H22B  single    0.970  0.020  1.090
 Q20  C23  H23   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
 Q20  N11   C1   C6    121.23  3.000
 Q20  N11   C1   N2    117.67  3.000
 Q20  C6    C1   N2    121.09  3.000
 Q20  C3    N2   C1    117.97  3.000
 Q20  N12   C3   N4    117.91  3.000
 Q20  N12   C3   N2    115.14  3.000
 Q20  N4    C3   N2    126.93  3.000
 Q20  C5    N4   C3    115.97  3.000
 Q20  C10   C5   C6    117.74  3.000
 Q20  C10   C5   N4    119.39  3.000
 Q20  C6    C5   N4    122.87  3.000
 Q20  C7    C6   C5    120.04  3.000
 Q20  C7    C6   C1    124.80  3.000
 Q20  C5    C6   C1    115.16  3.000
 Q20  H7    C7   C8    117.83  3.000
 Q20  H7    C7   C6    120.24  3.000
 Q20  C8    C7   C6    121.92  3.000
 Q20  C13   C8   C9    121.10  3.000
 Q20  C13   C8   C7    120.87  3.000
 Q20  C9    C8   C7    118.03  3.000
 Q20  C14   C9   C10   118.86  3.000
 Q20  C14   C9   C8    120.39  3.000
 Q20  C10   C9   C8    120.74  3.000
 Q20  H10   C10  C9    120.24  3.000
 Q20  H10   C10  C5    118.23  3.000
 Q20  C9    C10  C5    121.53  3.000
 Q20  HN1A  N11  HN11  117.33  3.000
 Q20  HN1A  N11  C1    122.82  3.000
 Q20  HN11  N11  C1    119.35  3.000
 Q20  HN1B  N12  HN12  116.24  3.000
 Q20  HN1B  N12  C3    117.80  3.000
 Q20  HN12  N12  C3    118.07  3.000
 Q20  H13B  C13  H13A  107.54  3.000
 Q20  H13B  C13  H13   107.63  3.000
 Q20  H13A  C13  H13   107.09  3.000
 Q20  H13B  C13  C8    110.85  3.000
 Q20  H13A  C13  C8    111.73  3.000
 Q20  H13   C13  C8    111.79  3.000
 Q20  C19   C14  C15   118.75  3.000
 Q20  C19   C14  C9    120.86  3.000
 Q20  C15   C14  C9    120.39  3.000
 Q20  O20   C15  C16   124.09  3.000
 Q20  O20   C15  C14   115.73  3.000
 Q20  C16   C15  C14   120.18  3.000
 Q20  H16   C16  C17   119.06  3.000
 Q20  H16   C16  C15   121.01  3.000
 Q20  C17   C16  C15   119.93  3.000
 Q20  H17   C17  C18   120.12  3.000
 Q20  H17   C17  C16   119.28  3.000
 Q20  C18   C17  C16   120.59  3.000
 Q20  C23   C18  C19   119.09  3.000
 Q20  C23   C18  C17   121.89  3.000
 Q20  C19   C18  C17   119.01  3.000
 Q20  H19   C19  C18   119.38  3.000
 Q20  H19   C19  C14   119.08  3.000
 Q20  C18   C19  C14   121.54  3.000
 Q20  C21   O20  C15   119.96  3.000
 Q20  H21A  C21  H21   107.83  3.000
 Q20  H21A  C21  C22   110.47  3.000
 Q20  H21   C21  C22   110.78  3.000
 Q20  H21A  C21  O20   110.12  3.000
 Q20  H21   C21  O20   109.87  3.000
 Q20  C22   C21  O20   107.77  3.000
 Q20  H22B  C22  H22A  108.66  3.000
 Q20  H22B  C22  H22   107.91  3.000
 Q20  H22A  C22  H22   108.02  3.000
 Q20  H22B  C22  C21   111.47  3.000
 Q20  H22A  C22  C21   111.38  3.000
 Q20  H22   C22  C21   109.29  3.000
 Q20  H23   C23  O24   120.71  3.000
 Q20  H23   C23  C18   114.29  3.000
 Q20  O24   C23  C18   125.00  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
 Q20  CONST_01  N4    C3   N2   C1     0.00   0.0  0
 Q20  CONST_02  N4    C5   C6   C1     0.00   0.0  0
 Q20  CONST_03  C10   C5   C6   C1   180.00   0.0  0
 Q20  CONST_04  C8    C7   C6   C1   180.00   0.0  0
 Q20  CONST_05  C5    C6   C1   N2     0.00   0.0  0
 Q20  CONST_06  C7    C6   C1   N2   180.00   0.0  0
 Q20  CONST_07  C5    N4   C3   N2     0.00   0.0  0
 Q20  CONST_08  C6    C1   N2   C3     0.00   0.0  0
 Q20  CONST_09  C6    C5   N4   C3     0.00   0.0  0
 Q20  CONST_10  C10   C5   N4   C3   180.00   0.0  0
 Q20  CONST_11  C7    C6   C5   N4   180.00   0.0  0
 Q20  CONST_12  C9    C10  C5   N4   180.00   0.0  0
 Q20  CONST_13  C8    C7   C6   C5     0.00   0.0  0
 Q20  CONST_14  C8    C9   C10  C5     0.00   0.0  0
 Q20  CONST_15  C14   C9   C10  C5   180.00   0.0  0
 Q20  CONST_16  C9    C10  C5   C6     0.00   0.0  0
 Q20  CONST_17  C9    C8   C7   C6     0.00   0.0  0
 Q20  CONST_18  C10   C5   C6   C7     0.00   0.0  0
 Q20  CONST_19  C10   C9   C8   C7     0.00   0.0  0
 Q20  CONST_20  C14   C9   C8   C7   180.00   0.0  0
 Q20  CONST_23  C16   C15  C14  C9   180.00   0.0  0
 Q20  CONST_24  C18   C19  C14  C9   180.00   0.0  0
 Q20  CONST_27  C17   C16  C15  C14    0.00   0.0  0
 Q20  CONST_28  C17   C18  C19  C14    0.00   0.0  0
 Q20  CONST_29  C18   C19  C14  C15    0.00   0.0  0
 Q20  CONST_30  C18   C17  C16  C15    0.00   0.0  0
 Q20  CONST_31  C19   C14  C15  C16    0.00   0.0  0
 Q20  CONST_32  C19   C18  C17  C16    0.00   0.0  0
 Q20  CONST_33  N12   C3   N2   C1   180.00   0.0  0
 Q20  CONST_34  N11   C1   N2   C3   180.00   0.0  0
 Q20  CONST_35  N12   C3   N4   C5   180.00   0.0  0
 Q20  CONST_36  N11   C1   C6   C5   180.00   0.0  0
 Q20  CONST_37  C13   C8   C7   C6   180.00   0.0  0
 Q20  CONST_38  N11   C1   C6   C7     0.00   0.0  0
 Q20  CONST_39  O20   C15  C14  C9     0.00   0.0  0
 Q20  CONST_40  C13   C8   C9   C10  180.00   0.0  0
 Q20  CONST_41  C14   C9   C8   C13    0.00   0.0  0
 Q20  CONST_42  C23   C18  C19  C14  180.00   0.0  0
 Q20  CONST_43  C23   C18  C17  C16  180.00   0.0  0
 Q20  CONST_44  O20   C15  C16  C17  180.00   0.0  0
 Q20  CONST_45  O20   C15  C14  C19  180.00   0.0  0
 Q20  CONST_46  H7    C7   C6   C1     0.00   0.0  0
 Q20  CONST_47  H10   C10  C5   N4     0.00   0.0  0
 Q20  CONST_48  H19   C19  C14  C9     0.00   0.0  0
 Q20  CONST_49  H16   C16  C15  C14  180.00   0.0  0
 Q20  CONST_50  H17   C17  C16  C15  180.00   0.0  0
 Q20  CONST_51  HN11  N11  C1   N2     0.00   0.0  0
 Q20  CONST_52  HN1A  N11  C1   N2   180.00   0.0  0
 Q20  CONST_54  HN1B  N12  C3   N2   180.00   0.0  0
 Q20  Var_01    O24   C23  C18  C17   -0.06  30.0  2
 Q20  Var_02    H13   C13  C8   C7   119.23  30.0  2
 Q20  Var_03    C22   C21  O20  C15  178.63  30.0  3
 Q20  Var_04    H22   C22  C21  O20  178.65  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
 Q20  plan-1  C9    0.020
 Q20  plan-1  C14   0.020
 Q20  plan-1  C15   0.020
 Q20  plan-1  C16   0.020
 Q20  plan-1  C17   0.020
 Q20  plan-1  C18   0.020
 Q20  plan-1  C19   0.020
 Q20  plan-1  O20   0.020
 Q20  plan-1  C23   0.020
 Q20  plan-1  H16   0.020
 Q20  plan-1  H17   0.020
 Q20  plan-1  H19   0.020
 Q20  plan-2  C1    0.020
 Q20  plan-2  N2    0.020
 Q20  plan-2  C3    0.020
 Q20  plan-2  N4    0.020
 Q20  plan-2  C5    0.020
 Q20  plan-2  C6    0.020
 Q20  plan-2  C7    0.020
 Q20  plan-2  C8    0.020
 Q20  plan-2  C9    0.020
 Q20  plan-2  C10   0.020
 Q20  plan-2  N11   0.020
 Q20  plan-2  N12   0.020
 Q20  plan-2  C13   0.020
 Q20  plan-2  C14   0.020
 Q20  plan-2  H7    0.020
 Q20  plan-2  H10   0.020
 Q20  plan-3  C1    0.020
 Q20  plan-3  N11   0.020
 Q20  plan-3  HN11  0.020
 Q20  plan-3  HN1A  0.020
 Q20  plan-4  C3    0.020
 Q20  plan-4  N12   0.020
 Q20  plan-4  HN12  0.020
 Q20  plan-4  HN1B  0.020
 Q20  plan-5  C18   0.020
 Q20  plan-5  C23   0.020
 Q20  plan-5  O24   0.020
 Q20  plan-5  H23   0.020

