# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 11:20:38 2020
#   Inital geometry file: a 131 line input string
#   Ligand name: 2,4-diamino-6-{[(1S)-1-(5-chloro-4-oxo-3-phenyl-3,4-dihydroquinazolin-2-yl)ethyl]amino}pyrimidine-5-carbonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](Nc1nc(N)nc(N)c1C#N)C2=Nc3cccc(Cl)c3C(=O)N2c4ccccc4
#
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
 67T  67T  2,4-diamino-6-{[(1S)-1-(5-chloro-4-oxo-3-phenyl-3,4-dihydroquinazolin-2-yl)ethyl]amino}pyrimidine-5-carbonitrile  ligand  48  31  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_67T
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
 67T  C10  C   CR6   0   0.565   2.2354  -0.7384   0.1019
 67T  C15  C   CH3   0  -0.639  -0.5383   2.6798  -2.1693
 67T  C17  C   CR6   0   0.619  -2.6069   0.8493  -0.1295
 67T  C21  C   CR6   0   0.585  -4.1884  -0.4873  -1.0475
 67T  C26  C   CR16  0  -0.255  -1.8229  -2.3420   0.8269
 67T  C28  C   CR16  0  -0.253  -1.4180  -2.8575  -1.4865
 67T  C01  C   CR16  0  -0.220   5.5995   0.9644   0.4125
 67T  C02  C   CR16  0  -0.248   5.2983   2.2087  -0.1392
 67T  C03  C   CR16  0  -0.306   4.0291   2.4845  -0.5898
 67T  C04  C   CR66  0   0.249   3.0304   1.5095  -0.4976
 67T  C05  C   CR66  0  -0.010   3.3149   0.2457   0.0507
 67T  C06  C   CR6   0  -0.092   4.6214  -0.0037   0.5062
 67T  N07  N   N     0  -0.465   1.7818   1.8419  -0.9565
 67T  C08  C   CR6   0   0.509   0.8356   0.9834  -0.8944
 67T  N09  N   NR6   0  -0.660   1.0084  -0.2818  -0.3855
 67T  C11  C   CR6   0   0.275  -0.0656  -1.2330  -0.3605
 67T  O12  O   O     0  -0.427   2.3318  -1.8738   0.5132
 67T  CL1  CL  CL    0  -0.098   5.0917  -1.5098   1.2085
 67T  C14  C   CH1   0  -0.223  -0.5478   1.3872  -1.3704
 67T  N16  N   NH1   0  -0.672  -1.4176   1.4711  -0.2170
 67T  C18  C   CR6   0  -0.264  -3.3554   0.8984   1.0714
 67T  C19  C   CR6   0   0.531  -4.5703   0.1695   1.0882
 67T  N20  N   N     0  -0.523  -4.9742  -0.5229   0.0300
 67T  N22  N   N     0  -0.523  -3.0413   0.1828  -1.1831
 67T  N23  N   NH2   0  -0.829  -5.3462   0.1399   2.1741
 67T  N24  N   NH2   0  -0.811  -4.6067  -1.1703  -2.1207
 67T  C25  C   CR16  0  -0.257  -0.7770  -1.4324   0.8124
 67T  C27  C   CR16  0  -0.241  -2.1468  -3.0518  -0.3222
 67T  C29  C   CR16  0  -0.245  -0.3700  -1.9481  -1.5072
 67T  C30  C   CSP   0  -0.008  -2.8883   1.5738   2.2076
 67T  N31  N   NS    0  -0.275  -2.5011   2.1306   3.1466
 67T  H1   H   HCH3  0   0.239   0.1026   2.5944  -3.0455
 67T  H2   H   HCH3  0   0.243  -1.5526   2.8860  -2.5090
 67T  H3   H   HCH3  0   0.233  -0.1926   3.5243  -1.5758
 67T  H4   H   HCR6  0   0.261  -2.3907  -2.4880   1.7361
 67T  H5   H   HCR6  0   0.261  -1.6642  -3.4119  -2.3826
 67T  H6   H   HCR6  0   0.290   6.5994   0.7569   0.7669
 67T  H7   H   HCR6  0   0.281   6.0756   2.9573  -0.2077
 67T  H8   H   HCR6  0   0.274   3.7784   3.4456  -1.0177
 67T  H9   H   HCH1  0   0.311  -0.9514   0.5966  -2.0024
 67T  H10  H   HNH1  0   0.406  -1.1265   2.0727   0.5381
 67T  H11  H   HNH2  0   0.412  -5.1306   0.6560   3.0090
 67T  H12  H   HNH2  0   0.405  -6.2053  -0.3817   2.1538
 67T  H13  H   HNH2  0   0.398  -3.9754  -1.3061  -2.8906
 67T  H14  H   HNH2  0   0.397  -5.3858  -1.7989  -2.0347
 67T  H15  H   HCR6  0   0.270  -0.5223  -0.8729   1.7034
 67T  H16  H   HCR6  0   0.261  -2.9697  -3.7540  -0.3097
 67T  H17  H   HCR6  0   0.270   0.2034  -1.7893  -2.4120

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
 67T  N23  C19  single    1.335  0.020  1.335
 67T  N20  C19  aromatic  1.327  0.020  1.327
 67T  N20  C21  aromatic  1.334  0.020  1.334
 67T  N24  C21  single    1.339  0.020  1.339
 67T  C19  C18  aromatic  1.417  0.020  1.417
 67T  C21  N22  aromatic  1.335  0.020  1.335
 67T  C18  C30  single    1.402  0.020  1.402
 67T  C18  C17  aromatic  1.416  0.020  1.416
 67T  N22  C17  aromatic  1.320  0.020  1.320
 67T  C30  N31  triple    1.158  0.020  1.158
 67T  C17  N16  single    1.345  0.020  1.345
 67T  C28  C27  aromatic  1.387  0.020  1.387
 67T  C28  C29  aromatic  1.388  0.020  1.388
 67T  C27  C26  aromatic  1.389  0.020  1.389
 67T  N16  C14  single    1.447  0.020  1.447
 67T  C29  C11  aromatic  1.385  0.020  1.385
 67T  C14  C15  single    1.520  0.020  1.520
 67T  C14  C08  single    1.518  0.020  1.518
 67T  C26  C25  aromatic  1.386  0.020  1.386
 67T  C11  C25  aromatic  1.386  0.020  1.386
 67T  C11  N09  single    1.435  0.020  1.435
 67T  C08  N09  single    1.375  0.020  1.375
 67T  C08  N07  double    1.279  0.020  1.279
 67T  N09  C10  single    1.397  0.020  1.397
 67T  N07  C04  single    1.371  0.020  1.371
 67T  C10  O12  double    1.211  0.020  1.211
 67T  C10  C05  single    1.462  0.020  1.462
 67T  C04  C05  aromatic  1.407  0.020  1.407
 67T  C04  C03  aromatic  1.399  0.020  1.399
 67T  C05  C06  aromatic  1.406  0.020  1.406
 67T  C03  C02  aromatic  1.375  0.020  1.375
 67T  C06  CL1  single    1.727  0.020  1.727
 67T  C06  C01  aromatic  1.379  0.020  1.379
 67T  C02  C01  aromatic  1.394  0.020  1.394
 67T  C15  H1   single    0.970  0.020  1.090
 67T  C15  H2   single    0.970  0.020  1.090
 67T  C15  H3   single    0.970  0.020  1.090
 67T  C26  H4   single    0.930  0.020  1.080
 67T  C28  H5   single    0.930  0.020  1.080
 67T  C01  H6   single    0.930  0.020  1.080
 67T  C02  H7   single    0.930  0.020  1.080
 67T  C03  H8   single    0.930  0.020  1.080
 67T  C14  H9   single    0.970  0.020  1.090
 67T  N16  H10  single    0.860  0.020  1.020
 67T  N23  H11  single    0.860  0.020  1.020
 67T  N23  H12  single    0.860  0.020  1.020
 67T  N24  H13  single    0.890  0.020  1.040
 67T  N24  H14  single    0.890  0.020  1.040
 67T  C25  H15  single    0.930  0.020  1.080
 67T  C27  H16  single    0.930  0.020  1.080
 67T  C29  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
 67T  O12  C10  N09  119.65  3.000
 67T  O12  C10  C05  125.74  3.000
 67T  N09  C10  C05  114.61  3.000
 67T  H3   C15  H2   108.59  3.000
 67T  H3   C15  H1   108.22  3.000
 67T  H2   C15  H1   108.17  3.000
 67T  H3   C15  C14  112.04  3.000
 67T  H2   C15  C14  108.61  3.000
 67T  H1   C15  C14  111.11  3.000
 67T  N22  C17  C18  121.36  3.000
 67T  N22  C17  N16  118.19  3.000
 67T  C18  C17  N16  120.44  3.000
 67T  N24  C21  N22  116.29  3.000
 67T  N22  C21  N20  126.96  3.000
 67T  N24  C21  N20  116.72  3.000
 67T  H4   C26  C27  120.27  3.000
 67T  H4   C26  C25  119.56  3.000
 67T  C27  C26  C25  120.17  3.000
 67T  H5   C28  C29  119.68  3.000
 67T  H5   C28  C27  120.25  3.000
 67T  C29  C28  C27  120.07  3.000
 67T  H6   C01  C06  119.93  3.000
 67T  H6   C01  C02  120.06  3.000
 67T  C06  C01  C02  120.01  3.000
 67T  H7   C02  C03  120.26  3.000
 67T  H7   C02  C01  119.19  3.000
 67T  C03  C02  C01  120.55  3.000
 67T  H8   C03  C04  118.68  3.000
 67T  H8   C03  C02  121.47  3.000
 67T  C04  C03  C02  119.85  3.000
 67T  N07  C04  C05  122.17  3.000
 67T  C05  C04  C03  120.50  3.000
 67T  N07  C04  C03  117.33  3.000
 67T  C06  C05  C04  118.27  3.000
 67T  C06  C05  C10  123.74  3.000
 67T  C04  C05  C10  117.98  3.000
 67T  CL1  C06  C05  122.65  3.000
 67T  CL1  C06  C01  116.53  3.000
 67T  C05  C06  C01  120.82  3.000
 67T  C08  N07  C04  119.64  3.000
 67T  C14  C08  N09  118.39  3.000
 67T  N09  C08  N07  122.87  3.000
 67T  C14  C08  N07  118.72  3.000
 67T  C11  N09  C08  121.50  3.000
 67T  C08  N09  C10  122.71  3.000
 67T  C11  N09  C10  115.76  3.000
 67T  C29  C11  C25  120.89  3.000
 67T  C25  C11  N09  119.62  3.000
 67T  C29  C11  N09  119.49  3.000
 67T  H9   C14  N16  106.36  3.000
 67T  H9   C14  C08  109.06  3.000
 67T  N16  C14  C08  108.26  3.000
 67T  H9   C14  C15  108.34  3.000
 67T  C08  C14  C15  112.67  3.000
 67T  N16  C14  C15  111.93  3.000
 67T  H10  N16  C14  117.26  3.000
 67T  H10  N16  C17  118.84  3.000
 67T  C14  N16  C17  123.82  3.000
 67T  C30  C18  C19  121.60  3.000
 67T  C30  C18  C17  121.87  3.000
 67T  C19  C18  C17  116.45  3.000
 67T  N23  C19  N20  117.39  3.000
 67T  N20  C19  C18  121.32  3.000
 67T  N23  C19  C18  121.29  3.000
 67T  C19  N20  C21  116.79  3.000
 67T  C21  N22  C17  117.06  3.000
 67T  H12  N23  H11  117.82  3.000
 67T  H12  N23  C19  119.45  3.000
 67T  H11  N23  C19  122.66  3.000
 67T  H14  N24  H13  117.91  3.000
 67T  H14  N24  C21  119.53  3.000
 67T  H13  N24  C21  119.12  3.000
 67T  H15  C25  C11  120.09  3.000
 67T  H15  C25  C26  120.54  3.000
 67T  C11  C25  C26  119.37  3.000
 67T  H16  C27  C28  120.01  3.000
 67T  H16  C27  C26  119.97  3.000
 67T  C28  C27  C26  120.02  3.000
 67T  H17  C29  C11  119.97  3.000
 67T  H17  C29  C28  120.56  3.000
 67T  C11  C29  C28  119.47  3.000
 67T  N31  C30  C18  180.00  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
 67T  CONST_01  N20  C19  C18  C17    0.00   0.0  0
 67T  CONST_02  N20  C21  N22  C17    0.00   0.0  0
 67T  CONST_03  C18  C19  N20  C21    0.00   0.0  0
 67T  CONST_04  C18  C17  N22  C21    0.00   0.0  0
 67T  CONST_05  C29  C28  C27  C26    0.00   0.0  0
 67T  CONST_06  C29  C11  C25  C26    0.00   0.0  0
 67T  CONST_07  C25  C26  C27  C28    0.00   0.0  0
 67T  CONST_08  C25  C11  C29  C28    0.00   0.0  0
 67T  CONST_09  C04  C05  C06  C01    0.00   0.0  0
 67T  CONST_10  C04  C03  C02  C01    0.00   0.0  0
 67T  CONST_11  C05  C04  C03  C02    0.00   0.0  0
 67T  CONST_12  C05  C06  C01  C02    0.00   0.0  0
 67T  CONST_13  C06  C05  C04  C03    0.00   0.0  0
 67T  CONST_14  C06  C01  C02  C03    0.00   0.0  0
 67T  CONST_15  C27  C28  C29  C11    0.00   0.0  0
 67T  CONST_16  C27  C26  C25  C11    0.00   0.0  0
 67T  CONST_17  N22  C21  N20  C19    0.00   0.0  0
 67T  CONST_18  N22  C17  C18  C19    0.00   0.0  0
 67T  CONST_19  N09  C11  C25  C26  180.00   0.0  0
 67T  CONST_20  N09  C11  C29  C28  180.00   0.0  0
 67T  CONST_21  N07  C08  N09  C10    0.00   0.0  0
 67T  CONST_22  N09  C08  N07  C04    0.00   0.0  0
 67T  CONST_23  C11  N09  C10  C05  180.00   0.0  0
 67T  CONST_24  C08  N09  C10  C05    0.00   0.0  0
 67T  CONST_25  C11  N09  C08  N07  180.00   0.0  0
 67T  CONST_26  CL1  C06  C05  C10    0.00   0.0  0
 67T  CONST_27  N23  C19  C18  C17  180.00   0.0  0
 67T  CONST_28  N24  C21  N22  C17  180.00   0.0  0
 67T  CONST_29  N23  C19  N20  C21  180.00   0.0  0
 67T  CONST_30  N16  C17  N22  C21  180.00   0.0  0
 67T  CONST_31  CL1  C06  C01  C02  180.00   0.0  0
 67T  CONST_32  CL1  C06  C05  C04  180.00   0.0  0
 67T  CONST_33  C19  C18  C17  N16  180.00   0.0  0
 67T  CONST_34  N24  C21  N20  C19  180.00   0.0  0
 67T  CONST_35  C30  C18  C19  N20  180.00   0.0  0
 67T  CONST_36  C30  C18  C17  N22  180.00   0.0  0
 67T  CONST_37  C14  C08  N09  C10  180.00   0.0  0
 67T  CONST_38  C14  C08  N07  C04  180.00   0.0  0
 67T  CONST_39  O12  C10  N09  C08  180.00   0.0  0
 67T  CONST_40  C14  C08  N09  C11    0.00   0.0  0
 67T  CONST_41  O12  C10  N09  C11    0.00   0.0  0
 67T  CONST_42  H5   C28  C27  C26  180.00   0.0  0
 67T  CONST_43  H4   C26  C27  C28  180.00   0.0  0
 67T  CONST_44  H8   C03  C02  C01  180.00   0.0  0
 67T  CONST_45  H6   C01  C02  C03  180.00   0.0  0
 67T  CONST_46  H7   C02  C03  C04  180.00   0.0  0
 67T  CONST_47  H17  C29  C11  N09    0.00   0.0  0
 67T  CONST_48  H15  C25  C11  N09    0.00   0.0  0
 67T  CONST_49  H16  C27  C26  C25  180.00   0.0  0
 67T  CONST_50  C18  C17  N16  C14  180.00   0.0  0
 67T  CONST_51  N22  C17  N16  C14    0.00   0.0  0
 67T  CONST_52  H11  N23  C19  C18    0.00   0.0  0
 67T  CONST_53  H12  N23  C19  C18  180.00   0.0  0
 67T  CONST_54  H10  N16  C17  C18    0.00   0.0  0
 67T  CONST_55  H13  N24  C21  N20  180.00   0.0  0
 67T  CONST_56  H14  N24  C21  N20    0.00   0.0  0
 67T  Var_01    C29  C11  N09  C10  -97.27  30.0  2

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
 67T  chir_01  C14  N16  C15  C08  negativ

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
 67T  plan-1  C26  0.020
 67T  plan-1  C28  0.020
 67T  plan-1  N09  0.020
 67T  plan-1  C11  0.020
 67T  plan-1  C25  0.020
 67T  plan-1  C27  0.020
 67T  plan-1  C29  0.020
 67T  plan-1  H4   0.020
 67T  plan-1  H5   0.020
 67T  plan-1  H15  0.020
 67T  plan-1  H16  0.020
 67T  plan-1  H17  0.020
 67T  plan-2  C17  0.020
 67T  plan-2  C21  0.020
 67T  plan-2  N16  0.020
 67T  plan-2  C18  0.020
 67T  plan-2  C19  0.020
 67T  plan-2  N20  0.020
 67T  plan-2  N22  0.020
 67T  plan-2  N23  0.020
 67T  plan-2  N24  0.020
 67T  plan-2  C30  0.020
 67T  plan-2  N31  0.020
 67T  plan-3  C10  0.020
 67T  plan-3  C01  0.020
 67T  plan-3  C02  0.020
 67T  plan-3  C03  0.020
 67T  plan-3  C04  0.020
 67T  plan-3  C05  0.020
 67T  plan-3  C06  0.020
 67T  plan-3  N07  0.020
 67T  plan-3  C08  0.020
 67T  plan-3  N09  0.020
 67T  plan-3  C11  0.020
 67T  plan-3  O12  0.020
 67T  plan-3  CL1  0.020
 67T  plan-3  C14  0.020
 67T  plan-3  H6   0.020
 67T  plan-3  H7   0.020
 67T  plan-3  H8   0.020
 67T  plan-4  C17  0.020
 67T  plan-4  C14  0.020
 67T  plan-4  N16  0.020
 67T  plan-4  H10  0.020
 67T  plan-5  C19  0.020
 67T  plan-5  N23  0.020
 67T  plan-5  H11  0.020
 67T  plan-5  H12  0.020
 67T  plan-6  C21  0.020
 67T  plan-6  N24  0.020
 67T  plan-6  H13  0.020
 67T  plan-6  H14  0.020

