# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 06:26:34 2020
#   Inital geometry file: a 136 line input string
#   Ligand name: 2,4-diamino-6-{[(S)-[5-chloro-8-fluoro-4-oxo-3-(pyridin-3-yl)-3,4-dihydroquinazolin-2-yl](cyclopropyl)methyl]amino}pyrimidine-5-carbonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nc(N)c(C#N)c(N[C@@H](C2CC2)C3=Nc4c(F)ccc(Cl)c4C(=O)N3c5cccnc5)n1
#
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
 77C  77C  2,4-diamino-6-{[(S)-[5-chloro-8-fluoro-4-oxo-3-(pyridin-3-yl)-3,4-dihydroquinazolin-2-yl](cyclopropyl)methyl]amino}pyrimidine-5-carbonitrile  ligand  51  34  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_77C
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
 77C  C10   C   CR6   0   0.577  -2.7281  -0.8466  -0.1124
 77C  C13   C   CH1   0  -0.213   0.9616  -0.4591   0.7388
 77C  C15   C   CH1   0  -0.228   1.0083  -0.8016   2.2242
 77C  C20   C   CR16  0  -0.134  -1.1873  -3.3495   1.0794
 77C  C21   C   CR6   0   0.605   3.0183   0.5217  -0.1588
 77C  C22   C   CR6   0  -0.278   3.7544   1.6688  -0.5449
 77C  C01   C   CR16  0  -0.207  -4.6780   2.3848  -0.3052
 77C  C02   C   CR16  0  -0.419  -3.6638   3.3099  -0.0706
 77C  C03   C   CR6   0   0.516  -2.3890   2.8641   0.1510
 77C  C04   C   CR66  0   0.087  -2.0767   1.5008   0.1475
 77C  C05   C   CR66  0   0.021  -3.0993   0.5677  -0.0924
 77C  C06   C   CR6   0  -0.117  -4.4060   1.0327  -0.3181
 77C  N07   N   N     0  -0.479  -0.7821   1.1403   0.3858
 77C  C08   C   CR6   0   0.550  -0.4657  -0.0987   0.3787
 77C  N09   N   NR6   0  -0.672  -1.3694  -1.0978   0.1337
 77C  O11   O   O     0  -0.412  -3.4725  -1.7736  -0.3292
 77C  C12   C   CR6   0   0.153  -0.9655  -2.4642   0.0384
 77C  N14   N   NH1   0  -0.696   1.7991   0.6551   0.3891
 77C  C16   C   CR16  0  -0.050  -0.3666  -2.9200  -1.1266
 77C  N17   N   N     0  -0.397   0.0329  -4.1728  -1.2827
 77C  C18   C   CR16  0  -0.049  -0.1678  -5.0207  -0.2808
 77C  C19   C   CR16  0  -0.338  -0.7755  -4.6606   0.9135
 77C  C23   C   CR6   0   0.536   5.0340   1.4379  -1.1078
 77C  N24   N   N     0  -0.526   5.5075   0.2069  -1.2625
 77C  C25   C   CR6   0   0.574   4.7241  -0.7962  -0.8619
 77C  N26   N   N     0  -0.535   3.5069  -0.6967  -0.3144
 77C  N27   N   NH2   0  -0.811   5.2052  -2.0329  -1.0145
 77C  N28   N   NH2   0  -0.826   5.8132   2.4490  -1.4962
 77C  C29   C   CSP   0  -0.005   3.2460   2.9635  -0.3684
 77C  N30   N   NS    0  -0.270   2.8254   4.0319  -0.2176
 77C  CL3   CL  CL    0  -0.091  -5.7350  -0.0244  -0.6181
 77C  F32   F   F     0  -0.291  -1.4064   3.7349   0.3775
 77C  C33   C   CH2   0  -0.481   2.2276  -0.5259   3.0428
 77C  C34   C   CH2   0  -0.484   0.9823   0.2807   3.2554
 77C  H131  H   HCH1  0   0.306   1.3043  -1.3256   0.1738
 77C  H151  H   HCH1  0   0.274   0.4810  -1.7147   2.4757
 77C  H201  H   HCR6  0   0.299  -1.6688  -3.0244   1.9927
 77C  H011  H   HCR6  0   0.301  -5.6851   2.7353  -0.4807
 77C  H021  H   HCR6  0   0.305  -3.8835   4.3691  -0.0641
 77C  H141  H   HNH1  0   0.411   1.3610   1.5651   0.4247
 77C  H161  H   HCR6  0   0.289  -0.2038  -2.2378  -1.9552
 77C  H181  H   HCR6  0   0.279   0.1681  -6.0394  -0.4345
 77C  H191  H   HCR6  0   0.287  -0.9202  -5.3923   1.6954
 77C  H272  H   HNH2  0   0.403   6.0884  -2.1829  -1.4684
 77C  H271  H   HNH2  0   0.403   4.6367  -2.8290  -0.7868
 77C  H281  H   HNH2  0   0.412   5.5103   3.4067  -1.4676
 77C  H282  H   HNH2  0   0.406   6.6922   2.2507  -1.9429
 77C  H331  H   HCH2  0   0.259   2.4968  -1.2619   3.7891
 77C  H332  H   HCH2  0   0.253   3.0722  -0.0404   2.5728
 77C  H342  H   HCH2  0   0.246   0.9867   1.3093   2.9152
 77C  H341  H   HCH2  0   0.258   0.4002   0.1135   4.1520

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
 77C  N28  C23   single    1.334  0.020  1.334
 77C  N24  C23   aromatic  1.328  0.020  1.328
 77C  N24  C25   aromatic  1.334  0.020  1.334
 77C  N27  C25   single    1.336  0.020  1.336
 77C  C23  C22   aromatic  1.417  0.020  1.417
 77C  C25  N26   aromatic  1.338  0.020  1.338
 77C  C22  C29   single    1.402  0.020  1.402
 77C  C22  C21   aromatic  1.417  0.020  1.417
 77C  N26  C21   aromatic  1.322  0.020  1.322
 77C  C29  N30   triple    1.158  0.020  1.158
 77C  C21  N14   single    1.343  0.020  1.343
 77C  N17  C18   aromatic  1.328  0.020  1.328
 77C  N17  C16   aromatic  1.324  0.020  1.324
 77C  C18  C19   aromatic  1.388  0.020  1.388
 77C  N14  C13   single    1.437  0.020  1.437
 77C  C15  C13   single    1.525  0.020  1.525
 77C  C15  C33   single    1.494  0.020  1.494
 77C  C15  C34   single    1.495  0.020  1.495
 77C  C16  C12   aromatic  1.387  0.020  1.387
 77C  C13  C08   single    1.516  0.020  1.516
 77C  C19  C20   aromatic  1.384  0.020  1.384
 77C  C12  C20   aromatic  1.384  0.020  1.384
 77C  C12  N09   single    1.428  0.020  1.428
 77C  C33  C34   single    1.499  0.020  1.499
 77C  C08  N09   single    1.369  0.020  1.369
 77C  C08  N07   double    1.279  0.020  1.279
 77C  N09  C10   single    1.403  0.020  1.403
 77C  N07  C04   single    1.365  0.020  1.365
 77C  C10  O11   double    1.208  0.020  1.208
 77C  C10  C05   single    1.462  0.020  1.462
 77C  C04  C05   aromatic  1.405  0.020  1.405
 77C  C04  C03   aromatic  1.399  0.020  1.399
 77C  F32  C03   single    1.332  0.020  1.332
 77C  C05  C06   aromatic  1.405  0.020  1.405
 77C  C03  C02   aromatic  1.369  0.020  1.369
 77C  C06  C01   aromatic  1.379  0.020  1.379
 77C  C06  CL3   single    1.724  0.020  1.724
 77C  C02  C01   aromatic  1.393  0.020  1.393
 77C  C13  H131  single    0.970  0.020  1.090
 77C  C15  H151  single    0.970  0.020  1.090
 77C  C20  H201  single    0.930  0.020  1.080
 77C  C01  H011  single    0.930  0.020  1.080
 77C  C02  H021  single    0.930  0.020  1.080
 77C  N14  H141  single    0.860  0.020  1.020
 77C  C16  H161  single    0.930  0.020  1.080
 77C  C18  H181  single    0.930  0.020  1.080
 77C  C19  H191  single    0.930  0.020  1.080
 77C  N27  H272  single    0.860  0.020  1.020
 77C  N27  H271  single    0.860  0.020  1.020
 77C  N28  H281  single    0.860  0.020  1.020
 77C  N28  H282  single    0.860  0.020  1.020
 77C  C33  H331  single    0.970  0.020  1.090
 77C  C33  H332  single    0.970  0.020  1.090
 77C  C34  H342  single    0.970  0.020  1.090
 77C  C34  H341  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
 77C  O11   C10  N09   119.37  3.000
 77C  O11   C10  C05   126.02  3.000
 77C  N09   C10  C05   114.61  3.000
 77C  H131  C13  N14   107.89  3.000
 77C  H131  C13  C08   111.23  3.000
 77C  N14   C13  C08   107.86  3.000
 77C  H131  C13  C15   108.47  3.000
 77C  C08   C13  C15   108.28  3.000
 77C  N14   C13  C15   113.16  3.000
 77C  H151  C15  C34   116.19  3.000
 77C  H151  C15  C33   115.16  3.000
 77C  C34   C15  C33    60.18  3.000
 77C  H151  C15  C13   113.59  3.000
 77C  C34   C15  C13   120.57  3.000
 77C  C33   C15  C13   121.14  3.000
 77C  H201  C20  C19   121.19  3.000
 77C  H201  C20  C12   120.91  3.000
 77C  C19   C20  C12   117.90  3.000
 77C  N26   C21  N14   118.36  3.000
 77C  N14   C21  C22   120.16  3.000
 77C  N26   C21  C22   121.48  3.000
 77C  C29   C22  C23   121.87  3.000
 77C  C29   C22  C21   121.67  3.000
 77C  C23   C22  C21   116.47  3.000
 77C  H011  C01  C06   120.01  3.000
 77C  H011  C01  C02   119.38  3.000
 77C  C06   C01  C02   120.61  3.000
 77C  H021  C02  C03   120.47  3.000
 77C  H021  C02  C01   120.23  3.000
 77C  C03   C02  C01   119.29  3.000
 77C  F32   C03  C04   118.21  3.000
 77C  F32   C03  C02   120.11  3.000
 77C  C04   C03  C02   121.68  3.000
 77C  N07   C04  C05   123.01  3.000
 77C  C05   C04  C03   119.03  3.000
 77C  N07   C04  C03   117.96  3.000
 77C  C06   C05  C04   118.98  3.000
 77C  C06   C05  C10   123.63  3.000
 77C  C04   C05  C10   117.38  3.000
 77C  CL3   C06  C05   122.80  3.000
 77C  CL3   C06  C01   116.78  3.000
 77C  C05   C06  C01   120.41  3.000
 77C  C08   N07  C04   119.32  3.000
 77C  N09   C08  N07   123.00  3.000
 77C  N07   C08  C13   117.52  3.000
 77C  N09   C08  C13   119.38  3.000
 77C  C12   N09  C08   121.56  3.000
 77C  C08   N09  C10   122.67  3.000
 77C  C12   N09  C10   115.68  3.000
 77C  C16   C12  N09   119.51  3.000
 77C  N09   C12  C20   121.09  3.000
 77C  C16   C12  C20   119.38  3.000
 77C  H141  N14  C21   119.82  3.000
 77C  H141  N14  C13   115.91  3.000
 77C  C21   N14  C13   123.45  3.000
 77C  H161  C16  N17   117.34  3.000
 77C  H161  C16  C12   119.96  3.000
 77C  N17   C16  C12   122.70  3.000
 77C  C18   N17  C16   118.01  3.000
 77C  H181  C18  C19   120.12  3.000
 77C  H181  C18  N17   116.52  3.000
 77C  C19   C18  N17   123.37  3.000
 77C  H191  C19  C18   120.38  3.000
 77C  H191  C19  C20   120.99  3.000
 77C  C18   C19  C20   118.63  3.000
 77C  N28   C23  N24   117.41  3.000
 77C  N24   C23  C22   121.29  3.000
 77C  N28   C23  C22   121.31  3.000
 77C  C25   N24  C23   116.91  3.000
 77C  N27   C25  N26   116.30  3.000
 77C  N26   C25  N24   126.93  3.000
 77C  N27   C25  N24   116.77  3.000
 77C  C25   N26  C21   116.93  3.000
 77C  H271  N27  H272  118.81  3.000
 77C  H271  N27  C25   120.28  3.000
 77C  H272  N27  C25   120.44  3.000
 77C  H282  N28  H281  117.65  3.000
 77C  H282  N28  C23   119.36  3.000
 77C  H281  N28  C23   122.54  3.000
 77C  N30   C29  C22   180.00  3.000
 77C  H332  C33  H331  114.25  3.000
 77C  H332  C33  C34   117.96  3.000
 77C  H331  C33  C34   118.35  3.000
 77C  H332  C33  C15   118.81  3.000
 77C  H331  C33  C15   117.08  3.000
 77C  C34   C33  C15    59.94  3.000
 77C  H341  C34  H342  114.15  3.000
 77C  H341  C34  C33   118.77  3.000
 77C  H342  C34  C33   117.58  3.000
 77C  H341  C34  C15   117.97  3.000
 77C  H342  C34  C15   118.07  3.000
 77C  C33   C34  C15    59.88  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
 77C  CONST_01  N17   C18  C19  C20     0.00   0.0  0
 77C  CONST_02  N17   C16  C12  C20     0.00   0.0  0
 77C  CONST_03  N24   C23  C22  C21     0.00   0.0  0
 77C  CONST_04  N24   C25  N26  C21     0.00   0.0  0
 77C  CONST_05  C25   N24  C23  C22     0.00   0.0  0
 77C  CONST_06  C25   N26  C21  C22     0.00   0.0  0
 77C  CONST_07  C04   C05  C06  C01     0.00   0.0  0
 77C  CONST_08  C04   C03  C02  C01     0.00   0.0  0
 77C  CONST_09  C05   C04  C03  C02     0.00   0.0  0
 77C  CONST_10  C05   C06  C01  C02     0.00   0.0  0
 77C  CONST_11  C06   C05  C04  C03     0.00   0.0  0
 77C  CONST_12  C06   C01  C02  C03     0.00   0.0  0
 77C  CONST_13  C18   N17  C16  C12     0.00   0.0  0
 77C  CONST_14  C18   C19  C20  C12     0.00   0.0  0
 77C  CONST_15  C19   C18  N17  C16     0.00   0.0  0
 77C  CONST_16  C19   C20  C12  C16     0.00   0.0  0
 77C  CONST_17  N26   C25  N24  C23     0.00   0.0  0
 77C  CONST_18  N26   C21  C22  C23     0.00   0.0  0
 77C  CONST_19  N17   C16  C12  N09   180.00   0.0  0
 77C  CONST_20  C19   C20  C12  N09   180.00   0.0  0
 77C  CONST_21  N07   C08  N09  C10     0.00   0.0  0
 77C  CONST_22  N09   C08  N07  C04     0.00   0.0  0
 77C  CONST_23  C12   N09  C10  C05   180.00   0.0  0
 77C  CONST_24  C08   N09  C10  C05     0.00   0.0  0
 77C  CONST_25  C12   N09  C08  N07   180.00   0.0  0
 77C  CONST_26  CL3   C06  C05  C10     0.00   0.0  0
 77C  CONST_27  N28   C23  C22  C21   180.00   0.0  0
 77C  CONST_28  N27   C25  N26  C21   180.00   0.0  0
 77C  CONST_29  F32   C03  C02  C01   180.00   0.0  0
 77C  CONST_30  CL3   C06  C01  C02   180.00   0.0  0
 77C  CONST_31  CL3   C06  C05  C04   180.00   0.0  0
 77C  CONST_32  F32   C03  C04  C05   180.00   0.0  0
 77C  CONST_33  F32   C03  C04  N07     0.00   0.0  0
 77C  CONST_34  C23   C22  C21  N14   180.00   0.0  0
 77C  CONST_35  C25   N26  C21  N14   180.00   0.0  0
 77C  CONST_36  N27   C25  N24  C23   180.00   0.0  0
 77C  CONST_37  C29   C22  C23  N24   180.00   0.0  0
 77C  CONST_38  N28   C23  N24  C25   180.00   0.0  0
 77C  CONST_39  C29   C22  C21  N26   180.00   0.0  0
 77C  CONST_40  C13   C08  N09  C10   180.00   0.0  0
 77C  CONST_41  C12   N09  C08  C13     0.00   0.0  0
 77C  CONST_42  C04   N07  C08  C13   180.00   0.0  0
 77C  CONST_43  O11   C10  N09  C08   180.00   0.0  0
 77C  CONST_44  C12   N09  C10  O11     0.00   0.0  0
 77C  CONST_45  H181  C18  C19  C20   180.00   0.0  0
 77C  CONST_46  H161  C16  C12  C20   180.00   0.0  0
 77C  CONST_47  H011  C01  C02  C03   180.00   0.0  0
 77C  CONST_48  H021  C02  C03  C04   180.00   0.0  0
 77C  CONST_49  H201  C20  C12  N09     0.00   0.0  0
 77C  CONST_50  H191  C19  C20  C12   180.00   0.0  0
 77C  CONST_51  C22   C21  N14  C13   180.00   0.0  0
 77C  CONST_52  N26   C21  N14  C13     0.00   0.0  0
 77C  CONST_53  H281  N28  C23  C22     0.00   0.0  0
 77C  CONST_54  H282  N28  C23  C22   180.00   0.0  0
 77C  CONST_55  H141  N14  C21  C22     0.00   0.0  0
 77C  CONST_56  H272  N27  C25  N24     0.00   0.0  0
 77C  CONST_57  H271  N27  C25  N24   180.00   0.0  0
 77C  Var_01    C16   C12  N09  C10    98.51  30.0  2
 77C  Var_02    C34   C33  C15  C13   109.80  30.0  1
 77C  Var_03    H342  C34  C33  C15  -108.10  30.0  1

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
 77C  chir_01  C13  N14  C15  C08  negativ
 77C  chir_02  C15  C13  C33  C34  both

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
 77C  plan-1  C20   0.020
 77C  plan-1  N09   0.020
 77C  plan-1  C12   0.020
 77C  plan-1  C16   0.020
 77C  plan-1  N17   0.020
 77C  plan-1  C18   0.020
 77C  plan-1  C19   0.020
 77C  plan-1  H201  0.020
 77C  plan-1  H161  0.020
 77C  plan-1  H181  0.020
 77C  plan-1  H191  0.020
 77C  plan-2  C21   0.020
 77C  plan-2  C22   0.020
 77C  plan-2  N14   0.020
 77C  plan-2  C23   0.020
 77C  plan-2  N24   0.020
 77C  plan-2  C25   0.020
 77C  plan-2  N26   0.020
 77C  plan-2  N27   0.020
 77C  plan-2  N28   0.020
 77C  plan-2  C29   0.020
 77C  plan-2  N30   0.020
 77C  plan-3  C10   0.020
 77C  plan-3  C13   0.020
 77C  plan-3  C01   0.020
 77C  plan-3  C02   0.020
 77C  plan-3  C03   0.020
 77C  plan-3  C04   0.020
 77C  plan-3  C05   0.020
 77C  plan-3  C06   0.020
 77C  plan-3  N07   0.020
 77C  plan-3  C08   0.020
 77C  plan-3  N09   0.020
 77C  plan-3  O11   0.020
 77C  plan-3  C12   0.020
 77C  plan-3  CL3   0.020
 77C  plan-3  F32   0.020
 77C  plan-3  H011  0.020
 77C  plan-3  H021  0.020
 77C  plan-4  C13   0.020
 77C  plan-4  C21   0.020
 77C  plan-4  N14   0.020
 77C  plan-4  H141  0.020
 77C  plan-5  C25   0.020
 77C  plan-5  N27   0.020
 77C  plan-5  H272  0.020
 77C  plan-5  H271  0.020
 77C  plan-6  C23   0.020
 77C  plan-6  N28   0.020
 77C  plan-6  H281  0.020
 77C  plan-6  H282  0.020

