# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 07:57:09 2020
#   Inital geometry file: a 95 line input string
#   Ligand name: ~{N}-(4-methoxyphenyl)-~{N},2-dimethyl-quinazolin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)N(C)c2nc(C)nc3ccccc23
#
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
 88U  88U  ~{N}-(4-methoxyphenyl)-~{N},2-dimethyl-quinazolin-4-amine  ligand  38  21  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_88U
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
 88U  C21  C  CR16  0  -0.338  -2.6186   0.0039   1.3383
 88U  C15  C  CR16  0  -0.315   3.2339   1.7958   0.9350
 88U  C14  C  CR66  0   0.230   2.8137   0.5464   0.4335
 88U  N13  N  N     0  -0.473   3.7027  -0.4822   0.4572
 88U  C11  C  CR6   0   0.332   3.3137  -1.6035  -0.0817
 88U  C08  C  CH3   0  -0.531  -0.2187  -2.5448  -1.6775
 88U  C06  C  CR6   0   0.196  -1.2406  -0.6540  -0.5251
 88U  C09  C  CR6   0   0.479   1.1760  -0.9115  -0.5630
 88U  C05  C  CR16  0  -0.252  -2.2054  -0.1648  -1.3925
 88U  C04  C  CR16  0  -0.380  -3.3750   0.4081  -0.9111
 88U  C03  C  CR6   0   0.383  -3.5842   0.5063   0.4631
 88U  C01  C  CH3   0  -0.438  -5.6843   1.5712   0.1838
 88U  O02  O  O2    0  -0.469  -4.6732   1.0576   1.0282
 88U  N07  N  NT    0  -0.547  -0.0555  -1.2477  -1.0339
 88U  N10  N  N     0  -0.484   2.0894  -1.8577  -0.5799
 88U  C16  C  CR16  0  -0.246   2.4147   2.8905   0.8514
 88U  C17  C  CR16  0  -0.262   1.1496   2.7801   0.2520
 88U  C18  C  CR16  0  -0.273   0.7073   1.5684  -0.2156
 88U  C19  C  CR66  0  -0.005   1.5145   0.4172  -0.1072
 88U  C20  C  CR16  0  -0.240  -1.4677  -0.5806   0.8474
 88U  H1   H  HCR6  0   0.268  -2.7836   0.0661   2.4067
 88U  H2   H  HCR6  0   0.259   4.2241   1.8677   1.3665
 88U  H3   H  HCH3  0   0.252   3.8962  -3.6039   0.4025
 88U  H4   H  HCH3  0   0.251   4.4283  -3.0603  -1.1766
 88U  H5   H  HCH3  0   0.244   5.2443  -2.4618   0.2780
 88U  H6   H  HCH3  0   0.240  -0.1860  -3.3678  -0.9602
 88U  H7   H  HCH3  0   0.253  -1.1832  -2.5593  -2.1783
 88U  H8   H  HCH3  0   0.250   0.5591  -2.7038  -2.4201
 88U  H9   H  HCR6  0   0.271  -2.0425  -0.2139  -2.4621
 88U  H10  H  HCR6  0   0.284  -4.1005   0.7817  -1.6209
 88U  H11  H  HCH3  0   0.261  -6.4599   1.9660   0.8353
 88U  H12  H  HCH3  0   0.230  -5.3138   2.3795  -0.4520
 88U  H13  H  HCH3  0   0.230  -6.1193   0.7948  -0.4511
 88U  H14  H  HCR6  0   0.265   2.7489   3.8475   1.2305
 88U  H15  H  HCR6  0   0.263   0.5204   3.6544   0.1539
 88U  H16  H  HCR6  0   0.275  -0.2654   1.5206  -0.6805
 88U  H17  H  HCR6  0   0.269  -0.7336  -0.9729   1.5403
 88U  C12  C  CH3   0  -0.732   4.2822  -2.7418  -0.1434

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
 88U  C12  C11  single    1.496  0.020  1.496
 88U  N13  C11  aromatic  1.303  0.020  1.303
 88U  N13  C14  aromatic  1.360  0.020  1.360
 88U  C11  N10  aromatic  1.346  0.020  1.346
 88U  C15  C14  aromatic  1.410  0.020  1.410
 88U  C15  C16  aromatic  1.370  0.020  1.370
 88U  C14  C19  aromatic  1.413  0.020  1.413
 88U  N10  C09  aromatic  1.315  0.020  1.315
 88U  C16  C17  aromatic  1.404  0.020  1.404
 88U  C19  C09  aromatic  1.445  0.020  1.445
 88U  C19  C18  aromatic  1.410  0.020  1.410
 88U  C09  N07  single    1.361  0.020  1.361
 88U  C17  C18  aromatic  1.372  0.020  1.372
 88U  C08  N07  single    1.457  0.020  1.457
 88U  N07  C06  single    1.420  0.020  1.420
 88U  C20  C06  aromatic  1.393  0.020  1.393
 88U  C20  C21  aromatic  1.381  0.020  1.381
 88U  C06  C05  aromatic  1.387  0.020  1.387
 88U  C21  C03  aromatic  1.397  0.020  1.397
 88U  C05  C04  aromatic  1.388  0.020  1.388
 88U  C03  C04  aromatic  1.393  0.020  1.393
 88U  C03  O02  single    1.345  0.020  1.345
 88U  C01  O02  single    1.414  0.020  1.414
 88U  C21  H1   single    0.930  0.020  1.080
 88U  C15  H2   single    0.930  0.020  1.080
 88U  C12  H3   single    0.970  0.020  1.090
 88U  C12  H4   single    0.970  0.020  1.090
 88U  C12  H5   single    0.970  0.020  1.090
 88U  C08  H6   single    0.970  0.020  1.090
 88U  C08  H7   single    0.970  0.020  1.090
 88U  C08  H8   single    0.970  0.020  1.090
 88U  C05  H9   single    0.930  0.020  1.080
 88U  C04  H10  single    0.930  0.020  1.080
 88U  C01  H11  single    0.970  0.020  1.090
 88U  C01  H12  single    0.970  0.020  1.090
 88U  C01  H13  single    0.970  0.020  1.090
 88U  C16  H14  single    0.930  0.020  1.080
 88U  C17  H15  single    0.930  0.020  1.080
 88U  C18  H16  single    0.930  0.020  1.080
 88U  C20  H17  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
 88U  H1   C21  C20  120.13  3.000
 88U  H1   C21  C03  119.49  3.000
 88U  C20  C21  C03  120.38  3.000
 88U  H2   C15  C16  121.22  3.000
 88U  H2   C15  C14  118.24  3.000
 88U  C16  C15  C14  120.53  3.000
 88U  C19  C14  N13  122.59  3.000
 88U  C19  C14  C15  119.41  3.000
 88U  N13  C14  C15  117.98  3.000
 88U  C11  N13  C14  116.64  3.000
 88U  N10  C11  C12  115.47  3.000
 88U  N10  C11  N13  125.94  3.000
 88U  C12  C11  N13  118.58  3.000
 88U  H8   C08  H7   108.56  3.000
 88U  H8   C08  H6   108.48  3.000
 88U  H7   C08  H6   108.61  3.000
 88U  H8   C08  N07  110.59  3.000
 88U  H7   C08  N07  108.35  3.000
 88U  H6   C08  N07  112.17  3.000
 88U  C20  C06  N07  120.74  3.000
 88U  C20  C06  C05  118.97  3.000
 88U  N07  C06  C05  120.27  3.000
 88U  C19  C09  N10  120.19  3.000
 88U  C19  C09  N07  123.27  3.000
 88U  N10  C09  N07  116.51  3.000
 88U  H9   C05  C04  119.20  3.000
 88U  H9   C05  C06  119.81  3.000
 88U  C04  C05  C06  120.98  3.000
 88U  H10  C04  C03  121.48  3.000
 88U  H10  C04  C05  118.68  3.000
 88U  C03  C04  C05  119.83  3.000
 88U  O02  C03  C04  124.39  3.000
 88U  O02  C03  C21  116.35  3.000
 88U  C04  C03  C21  119.26  3.000
 88U  H13  C01  H12  108.80  3.000
 88U  H13  C01  H11  108.79  3.000
 88U  H12  C01  H11  108.78  3.000
 88U  H13  C01  O02  111.92  3.000
 88U  H12  C01  O02  111.94  3.000
 88U  H11  C01  O02  106.51  3.000
 88U  C01  O02  C03  118.48  3.000
 88U  C09  N07  C06  121.88  3.000
 88U  C06  N07  C08  115.91  3.000
 88U  C09  N07  C08  118.31  3.000
 88U  C09  N10  C11  119.41  3.000
 88U  H14  C16  C17  119.82  3.000
 88U  H14  C16  C15  120.04  3.000
 88U  C17  C16  C15  120.13  3.000
 88U  H15  C17  C18  119.70  3.000
 88U  H15  C17  C16  119.94  3.000
 88U  C18  C17  C16  120.35  3.000
 88U  H16  C18  C19  120.86  3.000
 88U  H16  C18  C17  118.46  3.000
 88U  C19  C18  C17  120.68  3.000
 88U  C18  C19  C09  126.32  3.000
 88U  C18  C19  C14  118.75  3.000
 88U  C09  C19  C14  114.85  3.000
 88U  H17  C20  C06  120.05  3.000
 88U  H17  C20  C21  119.39  3.000
 88U  C06  C20  C21  120.56  3.000
 88U  H5   C12  H4   108.89  3.000
 88U  H5   C12  H3   108.82  3.000
 88U  H4   C12  H3   106.89  3.000
 88U  H5   C12  C11  111.17  3.000
 88U  H4   C12  C11  110.36  3.000
 88U  H3   C12  C11  110.59  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
 88U  CONST_01  C05  C06  C20  C21     0.00   0.0  0
 88U  CONST_02  C05  C04  C03  C21     0.00   0.0  0
 88U  CONST_03  C11  N13  C14  C15   180.00   0.0  0
 88U  CONST_04  C09  C19  C14  C15   180.00   0.0  0
 88U  CONST_05  C18  C19  C14  C15     0.00   0.0  0
 88U  CONST_06  C18  C17  C16  C15     0.00   0.0  0
 88U  CONST_07  N10  C11  N13  C14     0.00   0.0  0
 88U  CONST_08  C17  C16  C15  C14     0.00   0.0  0
 88U  CONST_09  N10  C09  C19  C14     0.00   0.0  0
 88U  CONST_10  C17  C18  C19  C14     0.00   0.0  0
 88U  CONST_11  C09  N10  C11  N13     0.00   0.0  0
 88U  CONST_12  C16  C15  C14  N13   180.00   0.0  0
 88U  CONST_13  C09  C19  C14  N13     0.00   0.0  0
 88U  CONST_14  C18  C19  C14  N13   180.00   0.0  0
 88U  CONST_15  C19  C14  N13  C11     0.00   0.0  0
 88U  CONST_16  C19  C09  N10  C11     0.00   0.0  0
 88U  CONST_17  C03  C21  C20  C06     0.00   0.0  0
 88U  CONST_18  C03  C04  C05  C06     0.00   0.0  0
 88U  CONST_19  C17  C18  C19  C09   180.00   0.0  0
 88U  CONST_20  C20  C06  C05  C04     0.00   0.0  0
 88U  CONST_21  C20  C21  C03  C04     0.00   0.0  0
 88U  CONST_22  C18  C19  C09  N10   180.00   0.0  0
 88U  CONST_23  C19  C14  C15  C16     0.00   0.0  0
 88U  CONST_24  C19  C18  C17  C16     0.00   0.0  0
 88U  CONST_25  N07  C06  C20  C21   180.00   0.0  0
 88U  CONST_26  C12  C11  N13  C14   180.00   0.0  0
 88U  CONST_27  N07  C09  C19  C14   180.00   0.0  0
 88U  CONST_28  C09  N10  C11  C12   180.00   0.0  0
 88U  CONST_29  N07  C09  N10  C11   180.00   0.0  0
 88U  CONST_30  O02  C03  C04  C05   180.00   0.0  0
 88U  CONST_31  N07  C06  C05  C04   180.00   0.0  0
 88U  CONST_32  C20  C21  C03  O02   180.00   0.0  0
 88U  CONST_33  C18  C19  C09  N07     0.00   0.0  0
 88U  CONST_34  H10  C04  C03  C21   180.00   0.0  0
 88U  CONST_35  H15  C17  C16  C15   180.00   0.0  0
 88U  CONST_36  H14  C16  C15  C14   180.00   0.0  0
 88U  CONST_37  H16  C18  C19  C14   180.00   0.0  0
 88U  CONST_38  H2   C15  C14  N13     0.00   0.0  0
 88U  CONST_39  H1   C21  C20  C06   180.00   0.0  0
 88U  CONST_40  H17  C20  C06  C05   180.00   0.0  0
 88U  CONST_41  H9   C05  C04  C03   180.00   0.0  0
 88U  Var_01    N10  C09  N07  C06   148.71  30.0  3
 88U  Var_02    C20  C06  N07  C09   -49.26  30.0  2
 88U  Var_03    H3   C12  C11  N13   119.94  30.0  2
 88U  Var_04    H6   C08  N07  C06   -85.86  30.0  3
 88U  Var_05    H11  C01  O02  C03  -179.88  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
 88U  plan-1  C21  0.020
 88U  plan-1  C06  0.020
 88U  plan-1  C05  0.020
 88U  plan-1  C04  0.020
 88U  plan-1  C03  0.020
 88U  plan-1  O02  0.020
 88U  plan-1  N07  0.020
 88U  plan-1  C20  0.020
 88U  plan-1  H1   0.020
 88U  plan-1  H9   0.020
 88U  plan-1  H10  0.020
 88U  plan-1  H17  0.020
 88U  plan-2  C15  0.020
 88U  plan-2  C14  0.020
 88U  plan-2  N13  0.020
 88U  plan-2  C11  0.020
 88U  plan-2  C09  0.020
 88U  plan-2  N07  0.020
 88U  plan-2  N10  0.020
 88U  plan-2  C16  0.020
 88U  plan-2  C17  0.020
 88U  plan-2  C18  0.020
 88U  plan-2  C19  0.020
 88U  plan-2  H2   0.020
 88U  plan-2  H14  0.020
 88U  plan-2  H15  0.020
 88U  plan-2  H16  0.020
 88U  plan-2  C12  0.020

