# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 00:14:52 2020
#   Inital geometry file: a 77 line input string
#   Ligand name: N-ethyl-6,7-dimethoxyquinazolin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCNc1ncnc2cc(OC)c(OC)cc12
#
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
 64S  64S  N-ethyl-6,7-dimethoxyquinazolin-4-amine  ligand  32  17  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_64S
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
 64S  C10  C  CR6   0   0.335  -2.2863  -0.1022   0.0145
 64S  C13  C  CR6   0   0.342  -1.4786   1.0777  -0.0033
 64S  C15  C  CH3   0  -0.442  -1.4326   3.4385  -0.0402
 64S  C17  C  CR66  0  -0.004   0.5045  -0.3068  -0.0039
 64S  C01  C  CH3   0  -0.703   4.9037   1.6889   0.0921
 64S  C02  C  CH2   0  -0.259   4.2249   0.3440  -0.0824
 64S  C04  C  CR6   0   0.521   1.9240  -0.5206  -0.0155
 64S  N05  N  N     0  -0.487   2.4220  -1.7476   0.0001
 64S  C06  C  CR16  0   0.031   1.5561  -2.7652   0.0277
 64S  N07  N  N     0  -0.472   0.2541  -2.7130   0.0347
 64S  C08  C  CR66  0   0.236  -0.2868  -1.4648   0.0182
 64S  C09  C  CR16  0  -0.470  -1.6924  -1.3375   0.0263
 64S  O11  O  O2    0  -0.453  -3.6032   0.1214   0.0194
 64S  C12  C  CH3   0  -0.442  -4.4730  -0.9938   0.0347
 64S  O14  O  O2    0  -0.460  -2.1648   2.2293  -0.0104
 64S  C16  C  CR16  0  -0.472  -0.1140   0.9635  -0.0104
 64S  H1   H  HCH3  0   0.231  -0.7955   3.5480   0.8413
 64S  H2   H  HCH3  0   0.231  -0.8119   3.5135  -0.9369
 64S  H3   H  HCH3  0   0.265  -2.1629   4.2430  -0.0487
 64S  H4   H  HCH3  0   0.235   4.6460   2.1411   1.0502
 64S  H5   H  HCH3  0   0.247   5.9849   1.5653   0.0580
 64S  H6   H  HCH3  0   0.234   4.6268   2.3842  -0.7020
 64S  H7   H  HCH2  0   0.232   4.5247  -0.1108  -1.0309
 64S  H8   H  HCH2  0   0.237   4.5387  -0.3405   0.7068
 64S  H9   H  HNH1  0   0.411   2.4290   1.4375  -0.1366
 64S  H10  H  HCR6  0   0.241   2.0040  -3.7547   0.0426
 64S  H11  H  HCR6  0   0.284  -2.2780  -2.2466   0.0431
 64S  H12  H  HCH3  0   0.234  -4.3366  -1.6271  -0.8453
 64S  H13  H  HCH3  0   0.234  -4.3370  -1.6026   0.9318
 64S  H14  H  HCH3  0   0.266  -5.4838  -0.5956   0.0292
 64S  H15  H  HCR6  0   0.281   0.4897   1.8610  -0.0171
 64S  N03  N  NH1   0  -0.666   2.7852   0.5036  -0.0333

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
 64S  O14  C15  single    1.414  0.020  1.414
 64S  O14  C13  single    1.341  0.020  1.341
 64S  C01  C02  single    1.517  0.020  1.517
 64S  C13  C16  aromatic  1.369  0.020  1.369
 64S  C13  C10  aromatic  1.430  0.020  1.430
 64S  C16  C17  aromatic  1.413  0.020  1.413
 64S  N03  C02  single    1.449  0.020  1.449
 64S  N03  C04  single    1.338  0.020  1.338
 64S  O11  C12  single    1.414  0.020  1.414
 64S  O11  C10  single    1.336  0.020  1.336
 64S  C10  C09  aromatic  1.371  0.020  1.371
 64S  C17  C04  aromatic  1.436  0.020  1.436
 64S  C17  C08  aromatic  1.403  0.020  1.403
 64S  C04  N05  aromatic  1.324  0.020  1.324
 64S  C09  C08  aromatic  1.411  0.020  1.411
 64S  C08  N07  aromatic  1.360  0.020  1.360
 64S  N05  C06  aromatic  1.336  0.020  1.336
 64S  N07  C06  aromatic  1.303  0.020  1.303
 64S  C15  H1   single    0.970  0.020  1.090
 64S  C15  H2   single    0.970  0.020  1.090
 64S  C15  H3   single    0.970  0.020  1.090
 64S  C01  H4   single    0.970  0.020  1.090
 64S  C01  H5   single    0.970  0.020  1.090
 64S  C01  H6   single    0.970  0.020  1.090
 64S  C02  H7   single    0.970  0.020  1.090
 64S  C02  H8   single    0.970  0.020  1.090
 64S  N03  H9   single    0.860  0.020  1.020
 64S  C06  H10  single    0.930  0.020  1.080
 64S  C09  H11  single    0.930  0.020  1.080
 64S  C12  H12  single    0.970  0.020  1.090
 64S  C12  H13  single    0.970  0.020  1.090
 64S  C12  H14  single    0.970  0.020  1.090
 64S  C16  H15  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
 64S  O11  C10  C09  125.31  3.000
 64S  C09  C10  C13  119.93  3.000
 64S  O11  C10  C13  114.75  3.000
 64S  C16  C13  O14  125.57  3.000
 64S  C16  C13  C10  119.61  3.000
 64S  O14  C13  C10  114.82  3.000
 64S  H3   C15  H2   108.93  3.000
 64S  H3   C15  H1   108.90  3.000
 64S  H2   C15  H1   108.89  3.000
 64S  H3   C15  O14  106.57  3.000
 64S  H2   C15  O14  111.71  3.000
 64S  H1   C15  O14  111.75  3.000
 64S  C16  C17  C08  119.70  3.000
 64S  C08  C17  C04  115.78  3.000
 64S  C16  C17  C04  124.52  3.000
 64S  H6   C01  H5   107.55  3.000
 64S  H6   C01  H4   108.37  3.000
 64S  H5   C01  H4   108.02  3.000
 64S  H6   C01  C02  111.58  3.000
 64S  H5   C01  C02  109.89  3.000
 64S  H4   C01  C02  111.29  3.000
 64S  H8   C02  H7   106.71  3.000
 64S  H8   C02  N03  109.29  3.000
 64S  H7   C02  N03  110.33  3.000
 64S  H8   C02  C01  110.15  3.000
 64S  H7   C02  C01  110.23  3.000
 64S  N03  C02  C01  110.06  3.000
 64S  N05  C04  N03  117.86  3.000
 64S  N05  C04  C17  120.64  3.000
 64S  N03  C04  C17  121.50  3.000
 64S  C06  N05  C04  117.52  3.000
 64S  H10  C06  N07  116.64  3.000
 64S  H10  C06  N05  115.26  3.000
 64S  N07  C06  N05  128.10  3.000
 64S  C08  N07  C06  115.72  3.000
 64S  C09  C08  N07  118.60  3.000
 64S  N07  C08  C17  122.23  3.000
 64S  C09  C08  C17  119.17  3.000
 64S  H11  C09  C08  117.62  3.000
 64S  H11  C09  C10  121.53  3.000
 64S  C08  C09  C10  120.85  3.000
 64S  C12  O11  C10  118.31  3.000
 64S  H14  C12  H13  108.92  3.000
 64S  H14  C12  H12  108.94  3.000
 64S  H13  C12  H12  108.83  3.000
 64S  H14  C12  O11  106.44  3.000
 64S  H13  C12  O11  111.81  3.000
 64S  H12  C12  O11  111.81  3.000
 64S  C15  O14  C13  118.01  3.000
 64S  H15  C16  C17  120.11  3.000
 64S  H15  C16  C13  119.14  3.000
 64S  C17  C16  C13  120.74  3.000
 64S  H9   N03  C04  118.98  3.000
 64S  H9   N03  C02  116.80  3.000
 64S  C04  N03  C02  123.74  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
 64S  CONST_01  C17  C16  C13  C10     0.00   0.0  0
 64S  CONST_02  C17  C08  C09  C10     0.00   0.0  0
 64S  CONST_03  N07  C08  C09  C10   180.00   0.0  0
 64S  CONST_04  C04  C17  C16  C13   180.00   0.0  0
 64S  CONST_05  C08  C17  C16  C13     0.00   0.0  0
 64S  CONST_06  C08  C09  C10  C13     0.00   0.0  0
 64S  CONST_07  C06  N05  C04  C17     0.00   0.0  0
 64S  CONST_08  C06  N07  C08  C17     0.00   0.0  0
 64S  CONST_09  C09  C08  C17  C04   180.00   0.0  0
 64S  CONST_10  N07  C08  C17  C04     0.00   0.0  0
 64S  CONST_11  N07  C06  N05  C04     0.00   0.0  0
 64S  CONST_12  C16  C17  C04  N05   180.00   0.0  0
 64S  CONST_13  C08  C17  C04  N05     0.00   0.0  0
 64S  CONST_14  C08  N07  C06  N05     0.00   0.0  0
 64S  CONST_15  C09  C08  N07  C06   180.00   0.0  0
 64S  CONST_16  C16  C17  C08  N07   180.00   0.0  0
 64S  CONST_17  C16  C13  C10  C09     0.00   0.0  0
 64S  CONST_18  C16  C17  C08  C09     0.00   0.0  0
 64S  CONST_19  O14  C13  C16  C17   180.00   0.0  0
 64S  CONST_20  C16  C17  C04  N03     0.00   0.0  0
 64S  CONST_21  C08  C17  C04  N03   180.00   0.0  0
 64S  CONST_22  C06  N05  C04  N03   180.00   0.0  0
 64S  CONST_23  O11  C10  C09  C08   180.00   0.0  0
 64S  CONST_24  O14  C13  C10  C09   180.00   0.0  0
 64S  CONST_25  C16  C13  C10  O11   180.00   0.0  0
 64S  CONST_26  H15  C16  C13  C10   180.00   0.0  0
 64S  CONST_27  H11  C09  C10  C13   180.00   0.0  0
 64S  CONST_28  H10  C06  N05  C04   180.00   0.0  0
 64S  CONST_29  C02  N03  C04  C17   180.00   0.0  0
 64S  CONST_30  N05  C04  N03  C02     0.00   0.0  0
 64S  CONST_31  H9   N03  C04  C17     0.00   0.0  0
 64S  Var_01    C16  C13  O14  C15     0.63  30.0  2
 64S  Var_02    C04  N03  C02  C01  -172.63  30.0  1
 64S  Var_03    H12  C12  O11  C10   -60.76  30.0  3
 64S  Var_04    H1   C15  O14  C13   -61.56  30.0  3
 64S  Var_05    H4   C01  C02  N03    60.21  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
 64S  plan-1  C10  0.020
 64S  plan-1  C13  0.020
 64S  plan-1  C17  0.020
 64S  plan-1  C04  0.020
 64S  plan-1  N05  0.020
 64S  plan-1  C06  0.020
 64S  plan-1  N07  0.020
 64S  plan-1  C08  0.020
 64S  plan-1  C09  0.020
 64S  plan-1  O11  0.020
 64S  plan-1  O14  0.020
 64S  plan-1  C16  0.020
 64S  plan-1  H10  0.020
 64S  plan-1  H11  0.020
 64S  plan-1  H15  0.020
 64S  plan-1  N03  0.020
 64S  plan-2  C02  0.020
 64S  plan-2  C04  0.020
 64S  plan-2  H9   0.020
 64S  plan-2  N03  0.020

