# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 07:17:14 2020
#   Inital geometry file: a 113 line input string
#   Ligand name: 7-(2-ethoxynaphthalen-1-yl)-6-methylquinazoline-2,4-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOc1ccc2ccccc2c1c3cc4nc(N)nc(N)c4cc3C
#
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
 Q27  Q27  7-(2-ethoxynaphthalen-1-yl)-6-methylquinazoline-2,4-diamine  ligand  46  26  .  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_Q27
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
 Q27  C1    C  CR6   0   0.478  -4.0352   0.2024  -0.8665
 Q27  N2    N  N     0  -0.511  -4.8214   0.4145   0.1673
 Q27  C3    C  CR6   0   0.510  -4.2488   0.5316   1.3833
 Q27  N4    N  N     0  -0.531  -2.9657   0.4625   1.6631
 Q27  C5    C  CR66  0   0.255  -2.1402   0.2404   0.6130
 Q27  C6    C  CR66  0  -0.031  -2.6075   0.0943  -0.7059
 Q27  C7    C  CR16  0  -0.356  -0.7498   0.1523   0.8321
 Q27  C8    C  CR6   0   0.041   0.1274  -0.0726  -0.2009
 Q27  C9    C  CR6   0   0.087  -0.3441  -0.2197  -1.5293
 Q27  C10   C  CR16  0  -0.354  -1.6983  -0.1306  -1.7523
 Q27  N11   N  NH2   0  -0.827  -4.6082   0.0974  -2.0687
 Q27  N12   N  NH2   0  -0.825  -5.1151   0.7041   2.4117
 Q27  C13   C  CH3   0  -0.741   0.6088  -0.4648  -2.6608
 Q27  C14   C  CR6   0  -0.126   1.5845  -0.1347   0.0761
 Q27  C15   C  CR6   0   0.376   2.1995  -1.3637   0.2119
 Q27  C16   C  CR16  0  -0.381   3.5883  -1.4451   0.4650
 Q27  C17   C  CR16  0  -0.311   4.3337  -0.3040   0.5708
 Q27  C18   C  CR66  0   0.081   3.7461   0.9699   0.4321
 Q27  C19   C  CR66  0   0.147   2.3500   1.0532   0.1797
 Q27  C20   C  CR16  0  -0.343   1.7749   2.3408   0.0238
 Q27  C21   C  CR16  0  -0.251   2.5420   3.4692   0.1225
 Q27  C22   C  CR16  0  -0.272   3.9259   3.3818   0.3846
 Q27  C23   C  CR16  0  -0.306   4.5114   2.1556   0.5335
 Q27  O24   O  O2    0  -0.457   1.4100  -2.4440   0.0905
 Q27  C25   C  CH2   0  -0.192   1.9840  -3.7441   0.1015
 Q27  C26   C  CH3   0  -0.679   0.8726  -4.7416  -0.1236
 Q27  H7    H  HCR6  0   0.242  -0.3810   0.2704   1.8442
 Q27  H10   H  HCR6  0   0.239  -2.0529  -0.2378  -2.7710
 Q27  HN11  H  HNH2  0   0.402  -5.6092   0.1547  -2.1459
 Q27  HN1A  H  HNH2  0   0.416  -4.0904  -0.0929  -2.9065
 Q27  HN12  H  HNH2  0   0.387  -6.0475   1.0092   2.1919
 Q27  HN1B  H  HNH2  0   0.386  -4.7405   1.0258   3.2876
 Q27  H13   H  HCH3  0   0.247   1.0809  -1.4456  -2.5791
 Q27  H13A  H  HCH3  0   0.247   0.0937  -0.4288  -3.6203
 Q27  H13B  H  HCH3  0   0.241   1.4114   0.2738  -2.6837
 Q27  H16   H  HCR6  0   0.281   4.0759  -2.4030   0.5826
 Q27  H17   H  HCR6  0   0.261   5.3973  -0.3777   0.7619
 Q27  H20   H  HCR6  0   0.248   0.7147   2.4303  -0.1742
 Q27  H21   H  HCR6  0   0.256   2.0831   4.4415  -0.0019
 Q27  H22   H  HCR6  0   0.255   4.5178   4.2839   0.4656
 Q27  H23   H  HCR6  0   0.254   5.5742   2.0740   0.7283
 Q27  H25   H  HCH2  0   0.225   2.7405  -3.8323  -0.6853
 Q27  H25A  H  HCH2  0   0.225   2.4762  -3.9377   1.0603
 Q27  H26   H  HCH3  0   0.236   1.2880  -5.7488  -0.1314
 Q27  H26A  H  HCH3  0   0.235   0.1268  -4.6916   0.6695
 Q27  H26B  H  HCH3  0   0.234   0.3768  -4.5752  -1.0799

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
 Q27  C1   N2    aromatic  1.316  0.020  1.316
 Q27  C1   C6    aromatic  1.441  0.020  1.441
 Q27  C1   N11   single    1.336  0.020  1.336
 Q27  N2   C3    aromatic  1.349  0.020  1.349
 Q27  C3   N4    aromatic  1.315  0.020  1.315
 Q27  C3   N12   single    1.356  0.020  1.356
 Q27  N4   C5    aromatic  1.354  0.020  1.354
 Q27  C5   C6    aromatic  1.407  0.020  1.407
 Q27  C5   C7    aromatic  1.410  0.020  1.410
 Q27  C6   C10   aromatic  1.404  0.020  1.404
 Q27  C7   C8    aromatic  1.374  0.020  1.374
 Q27  C8   C9    aromatic  1.417  0.020  1.417
 Q27  C8   C14   single    1.485  0.020  1.485
 Q27  C9   C10   aromatic  1.375  0.020  1.375
 Q27  C9   C13   single    1.499  0.020  1.499
 Q27  C14  C15   aromatic  1.381  0.020  1.381
 Q27  C14  C19   aromatic  1.417  0.020  1.417
 Q27  C15  C16   aromatic  1.414  0.020  1.414
 Q27  C15  O24   single    1.343  0.020  1.343
 Q27  C16  C17   aromatic  1.367  0.020  1.367
 Q27  C17  C18   aromatic  1.410  0.020  1.410
 Q27  C18  C19   aromatic  1.421  0.020  1.421
 Q27  C18  C23   aromatic  1.415  0.020  1.415
 Q27  C19  C20   aromatic  1.419  0.020  1.419
 Q27  C20  C21   aromatic  1.368  0.020  1.368
 Q27  C21  C22   aromatic  1.411  0.020  1.411
 Q27  C22  C23   aromatic  1.367  0.020  1.367
 Q27  O24  C25   single    1.421  0.020  1.421
 Q27  C25  C26   single    1.510  0.020  1.510
 Q27  C7   H7    single    0.930  0.020  1.080
 Q27  C10  H10   single    0.930  0.020  1.080
 Q27  N11  HN11  single    0.860  0.020  1.020
 Q27  N11  HN1A  single    0.860  0.020  1.020
 Q27  N12  HN12  single    0.890  0.020  1.040
 Q27  N12  HN1B  single    0.890  0.020  1.040
 Q27  C13  H13   single    0.970  0.020  1.090
 Q27  C13  H13A  single    0.970  0.020  1.090
 Q27  C13  H13B  single    0.970  0.020  1.090
 Q27  C16  H16   single    0.930  0.020  1.080
 Q27  C17  H17   single    0.930  0.020  1.080
 Q27  C20  H20   single    0.930  0.020  1.080
 Q27  C21  H21   single    0.930  0.020  1.080
 Q27  C22  H22   single    0.930  0.020  1.080
 Q27  C23  H23   single    0.930  0.020  1.080
 Q27  C25  H25   single    0.970  0.020  1.090
 Q27  C25  H25A  single    0.970  0.020  1.090
 Q27  C26  H26   single    0.970  0.020  1.090
 Q27  C26  H26A  single    0.970  0.020  1.090
 Q27  C26  H26B  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
 Q27  N11   C1   C6    121.29  3.000
 Q27  N11   C1   N2    117.61  3.000
 Q27  C6    C1   N2    121.10  3.000
 Q27  C3    N2   C1    117.93  3.000
 Q27  N12   C3   N4    117.95  3.000
 Q27  N12   C3   N2    115.06  3.000
 Q27  N4    C3   N2    126.97  3.000
 Q27  C5    N4   C3    116.00  3.000
 Q27  C7    C5   C6    117.82  3.000
 Q27  C7    C5   N4    119.39  3.000
 Q27  C6    C5   N4    122.79  3.000
 Q27  C10   C6   C5    120.01  3.000
 Q27  C10   C6   C1    124.78  3.000
 Q27  C5    C6   C1    115.21  3.000
 Q27  H7    C7   C8    120.19  3.000
 Q27  H7    C7   C5    118.28  3.000
 Q27  C8    C7   C5    121.52  3.000
 Q27  C14   C8   C9    119.81  3.000
 Q27  C14   C8   C7    119.55  3.000
 Q27  C9    C8   C7    120.63  3.000
 Q27  C13   C9   C10   120.93  3.000
 Q27  C13   C9   C8    120.85  3.000
 Q27  C10   C9   C8    118.22  3.000
 Q27  H10   C10  C9    117.91  3.000
 Q27  H10   C10  C6    120.29  3.000
 Q27  C9    C10  C6    121.80  3.000
 Q27  HN1A  N11  HN11  117.42  3.000
 Q27  HN1A  N11  C1    123.03  3.000
 Q27  HN11  N11  C1    119.44  3.000
 Q27  HN1B  N12  HN12  116.03  3.000
 Q27  HN1B  N12  C3    117.61  3.000
 Q27  HN12  N12  C3    117.74  3.000
 Q27  H13B  C13  H13A  107.88  3.000
 Q27  H13B  C13  H13   106.95  3.000
 Q27  H13A  C13  H13   107.46  3.000
 Q27  H13B  C13  C9    111.88  3.000
 Q27  H13A  C13  C9    111.02  3.000
 Q27  H13   C13  C9    111.43  3.000
 Q27  C19   C14  C15   119.89  3.000
 Q27  C19   C14  C8    120.59  3.000
 Q27  C15   C14  C8    119.51  3.000
 Q27  O24   C15  C16   123.17  3.000
 Q27  O24   C15  C14   116.43  3.000
 Q27  C16   C15  C14   120.41  3.000
 Q27  H16   C16  C17   119.02  3.000
 Q27  H16   C16  C15   120.89  3.000
 Q27  C17   C16  C15   120.09  3.000
 Q27  H17   C17  C18   119.21  3.000
 Q27  H17   C17  C16   119.49  3.000
 Q27  C18   C17  C16   121.29  3.000
 Q27  C23   C18  C19   119.67  3.000
 Q27  C23   C18  C17   121.65  3.000
 Q27  C19   C18  C17   118.67  3.000
 Q27  C20   C19  C18   118.09  3.000
 Q27  C20   C19  C14   122.26  3.000
 Q27  C18   C19  C14   119.64  3.000
 Q27  H20   C20  C21   119.62  3.000
 Q27  H20   C20  C19   119.49  3.000
 Q27  C21   C20  C19   120.89  3.000
 Q27  H21   C21  C22   119.52  3.000
 Q27  H21   C21  C20   119.66  3.000
 Q27  C22   C21  C20   120.81  3.000
 Q27  H22   C22  C23   120.36  3.000
 Q27  H22   C22  C21   119.92  3.000
 Q27  C23   C22  C21   119.73  3.000
 Q27  H23   C23  C22   120.48  3.000
 Q27  H23   C23  C18   118.71  3.000
 Q27  C22   C23  C18   120.81  3.000
 Q27  C25   O24  C15   119.84  3.000
 Q27  H25A  C25  H25   107.72  3.000
 Q27  H25A  C25  C26   110.15  3.000
 Q27  H25   C25  C26   110.37  3.000
 Q27  H25A  C25  O24   110.49  3.000
 Q27  H25   C25  O24   110.31  3.000
 Q27  C26   C25  O24   107.81  3.000
 Q27  H26B  C26  H26A  108.67  3.000
 Q27  H26B  C26  H26   107.96  3.000
 Q27  H26A  C26  H26   107.97  3.000
 Q27  H26B  C26  C25   111.39  3.000
 Q27  H26A  C26  C25   111.40  3.000
 Q27  H26   C26  C25   109.33  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
 Q27  CONST_01  N4    C3   N2   C1      0.00   0.0  0
 Q27  CONST_02  N4    C5   C6   C1      0.00   0.0  0
 Q27  CONST_03  C7    C5   C6   C1    180.00   0.0  0
 Q27  CONST_04  C9    C10  C6   C1    180.00   0.0  0
 Q27  CONST_05  C5    C6   C1   N2      0.00   0.0  0
 Q27  CONST_06  C10   C6   C1   N2    180.00   0.0  0
 Q27  CONST_07  C5    N4   C3   N2      0.00   0.0  0
 Q27  CONST_08  C6    C1   N2   C3      0.00   0.0  0
 Q27  CONST_09  C6    C5   N4   C3      0.00   0.0  0
 Q27  CONST_10  C7    C5   N4   C3    180.00   0.0  0
 Q27  CONST_11  C10   C6   C5   N4    180.00   0.0  0
 Q27  CONST_12  C8    C7   C5   N4    180.00   0.0  0
 Q27  CONST_13  C9    C10  C6   C5      0.00   0.0  0
 Q27  CONST_14  C9    C8   C7   C5      0.00   0.0  0
 Q27  CONST_15  C14   C8   C7   C5    180.00   0.0  0
 Q27  CONST_16  C8    C7   C5   C6      0.00   0.0  0
 Q27  CONST_17  C8    C9   C10  C6      0.00   0.0  0
 Q27  CONST_18  C10   C6   C5   C7      0.00   0.0  0
 Q27  CONST_19  C10   C9   C8   C7      0.00   0.0  0
 Q27  CONST_22  C16   C15  C14  C8    180.00   0.0  0
 Q27  CONST_23  C18   C19  C14  C8    180.00   0.0  0
 Q27  CONST_24  C20   C19  C14  C8      0.00   0.0  0
 Q27  CONST_27  C14   C8   C9   C10   180.00   0.0  0
 Q27  CONST_28  C17   C16  C15  C14     0.00   0.0  0
 Q27  CONST_29  C17   C18  C19  C14     0.00   0.0  0
 Q27  CONST_30  C23   C18  C19  C14   180.00   0.0  0
 Q27  CONST_31  C21   C20  C19  C14   180.00   0.0  0
 Q27  CONST_32  C18   C19  C14  C15     0.00   0.0  0
 Q27  CONST_33  C20   C19  C14  C15   180.00   0.0  0
 Q27  CONST_34  C18   C17  C16  C15     0.00   0.0  0
 Q27  CONST_35  C19   C14  C15  C16     0.00   0.0  0
 Q27  CONST_36  C19   C18  C17  C16     0.00   0.0  0
 Q27  CONST_37  C23   C18  C17  C16   180.00   0.0  0
 Q27  CONST_38  C20   C19  C18  C17   180.00   0.0  0
 Q27  CONST_39  C22   C23  C18  C17   180.00   0.0  0
 Q27  CONST_40  C21   C20  C19  C18     0.00   0.0  0
 Q27  CONST_41  C21   C22  C23  C18     0.00   0.0  0
 Q27  CONST_42  C22   C23  C18  C19     0.00   0.0  0
 Q27  CONST_43  C22   C21  C20  C19     0.00   0.0  0
 Q27  CONST_44  C23   C18  C19  C20     0.00   0.0  0
 Q27  CONST_45  C23   C22  C21  C20     0.00   0.0  0
 Q27  CONST_46  N12   C3   N2   C1    180.00   0.0  0
 Q27  CONST_47  N11   C1   N2   C3    180.00   0.0  0
 Q27  CONST_48  N12   C3   N4   C5    180.00   0.0  0
 Q27  CONST_49  N11   C1   C6   C5    180.00   0.0  0
 Q27  CONST_50  C13   C9   C10  C6    180.00   0.0  0
 Q27  CONST_51  C13   C9   C8   C7    180.00   0.0  0
 Q27  CONST_52  O24   C15  C14  C8      0.00   0.0  0
 Q27  CONST_53  N11   C1   C6   C10     0.00   0.0  0
 Q27  CONST_54  C14   C8   C9   C13     0.00   0.0  0
 Q27  CONST_55  O24   C15  C16  C17   180.00   0.0  0
 Q27  CONST_56  O24   C15  C14  C19   180.00   0.0  0
 Q27  CONST_57  H10   C10  C6   C1      0.00   0.0  0
 Q27  CONST_58  H7    C7   C5   N4      0.00   0.0  0
 Q27  CONST_59  H16   C16  C15  C14   180.00   0.0  0
 Q27  CONST_60  H20   C20  C19  C14     0.00   0.0  0
 Q27  CONST_61  H17   C17  C16  C15   180.00   0.0  0
 Q27  CONST_62  H23   C23  C18  C17     0.00   0.0  0
 Q27  CONST_63  H22   C22  C23  C18   180.00   0.0  0
 Q27  CONST_64  H21   C21  C20  C19   180.00   0.0  0
 Q27  CONST_65  HN11  N11  C1   N2      0.00   0.0  0
 Q27  CONST_66  HN1A  N11  C1   N2    180.00   0.0  0
 Q27  Var_01    H13   C13  C9   C8     67.32  30.0  2
 Q27  Var_02    C26   C25  O24  C15  -177.09  30.0  3
 Q27  Var_03    H26   C26  C25  O24   179.35  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
 Q27  plan-1  C1    0.020
 Q27  plan-1  N2    0.020
 Q27  plan-1  C3    0.020
 Q27  plan-1  N4    0.020
 Q27  plan-1  C5    0.020
 Q27  plan-1  C6    0.020
 Q27  plan-1  C7    0.020
 Q27  plan-1  C8    0.020
 Q27  plan-1  C9    0.020
 Q27  plan-1  C10   0.020
 Q27  plan-1  N11   0.020
 Q27  plan-1  N12   0.020
 Q27  plan-1  C13   0.020
 Q27  plan-1  C14   0.020
 Q27  plan-1  H7    0.020
 Q27  plan-1  H10   0.020
 Q27  plan-2  C8    0.020
 Q27  plan-2  C14   0.020
 Q27  plan-2  C15   0.020
 Q27  plan-2  C16   0.020
 Q27  plan-2  C17   0.020
 Q27  plan-2  C18   0.020
 Q27  plan-2  C19   0.020
 Q27  plan-2  C20   0.020
 Q27  plan-2  C21   0.020
 Q27  plan-2  C22   0.020
 Q27  plan-2  C23   0.020
 Q27  plan-2  O24   0.020
 Q27  plan-2  H16   0.020
 Q27  plan-2  H17   0.020
 Q27  plan-2  H20   0.020
 Q27  plan-2  H21   0.020
 Q27  plan-2  H22   0.020
 Q27  plan-2  H23   0.020
 Q27  plan-3  C1    0.020
 Q27  plan-3  N11   0.020
 Q27  plan-3  HN11  0.020
 Q27  plan-3  HN1A  0.020
 Q27  plan-4  C3    0.020
 Q27  plan-4  N12   0.020
 Q27  plan-4  HN12  0.020
 Q27  plan-4  HN1B  0.020

