# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 14:30:29 2021
#   Inital geometry file: a 139 line input string
#   Ligand name: 2-(ethylamino)-6-[3-(4-propan-2-ylphenyl)propanoyl]-7,8-dihydro-5~{H}-pyrido[4,3-d]pyrimidine-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCNc1nc2CCN(Cc2c(n1)C(N)=O)C(=O)CCc3ccc(cc3)C(C)C
#
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
 FWX  FWX  2-(ethylamino)-6-[3-(4-propan-2-ylphenyl)propanoyl]-7,8-dihydro-5~{H}-pyrido[4,3-d]pyrimidine-4-carboxamide  ligand  58  29  .  2022-03-18  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FWX
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
 FWX  C19  C  CR6   0   0.160  100.1923  120.4769  113.3064
 FWX  C21  C  CR16  0  -0.277   99.9760  119.8343  110.9828
 FWX  C18  C  CR16  0  -0.292  101.1276  119.4507  113.4549
 FWX  C17  C  CR16  0  -0.291  101.4930  118.6482  112.3878
 FWX  C16  C  CR6   0   0.086  100.9287  118.8337  111.1264
 FWX  C14  C  CH2   0  -0.568  100.5542  116.6130  109.9645
 FWX  C12  C  C     0   0.546   99.0602  116.8455  109.8749
 FWX  C01  C  CH3   0  -0.667   97.9114  120.8746  117.7771
 FWX  C02  C  CH2   0  -0.292   96.7826  119.9189  117.4220
 FWX  C04  C  CR6   0   0.609   97.0861  119.0780  115.1152
 FWX  C06  C  CR6   0   0.281   97.1419  118.2495  112.9997
 FWX  C07  C  CR6   0  -0.018   98.2034  117.3882  113.3242
 FWX  C08  C  CH2   0  -0.328   98.7584  116.4085  112.3157
 FWX  C10  C  CH2   0  -0.344   96.8654  116.9470  110.9044
 FWX  C11  C  CH2   0  -0.504   96.5614  118.2503  111.6186
 FWX  C15  C  CH2   0  -0.505  101.3075  117.9521  109.9696
 FWX  C20  C  CR16  0  -0.310   99.6139  120.6427  112.0542
 FWX  C22  C  CH1   0  -0.320   99.8849  121.3764  114.4828
 FWX  C23  C  CH3   0  -0.642  101.1016  122.2445  114.8168
 FWX  C24  C  CH3   0  -0.678   98.6594  122.2593  114.2884
 FWX  C25  C  CR6   0   0.169   98.6613  117.5127  114.6309
 FWX  C27  C  C     0   0.485   99.8226  116.7103  115.1710
 FWX  N03  N  NH1   0  -0.657   96.4693  119.8643  116.0126
 FWX  N05  N  N     0  -0.487   96.5960  119.0763  113.8698
 FWX  N09  N  NT    0  -0.453   98.2902  116.6930  110.9744
 FWX  N26  N  N     0  -0.510   98.1206  118.3438  115.5117
 FWX  N28  N  NH2   0  -0.799  100.3184  117.1799  116.3185
 FWX  O13  O  O     0  -0.510   98.5810  117.1846  108.7975
 FWX  O29  O  O     0  -0.469  100.2553  115.7240  114.5921
 FWX  H1   H  HCR6  0   0.240   99.5130  119.9969  110.0159
 FWX  H2   H  HCR6  0   0.240  101.5852  119.2823  114.4240
 FWX  H3   H  HCR6  0   0.245  102.2351  117.8703  112.5325
 FWX  H4   H  HCH2  0   0.256  100.8635  116.0081  110.8141
 FWX  H5   H  HCH2  0   0.275  100.8400  116.0558  109.0709
 FWX  H6   H  HCH3  0   0.231   98.0509  120.9045  118.8583
 FWX  H7   H  HCH3  0   0.231   98.8521  120.5596  117.3277
 FWX  H8   H  HCH3  0   0.226   97.6936  121.8866  117.4356
 FWX  H9   H  HCH2  0   0.247   95.8703  120.2219  117.9359
 FWX  H10  H  HCH2  0   0.236   97.0226  118.9147  117.7739
 FWX  H11  H  HCH2  0   0.261   98.4596  115.3922  112.5922
 FWX  H12  H  HCH2  0   0.274   99.8390  116.4338  112.3517
 FWX  H13  H  HCH2  0   0.274   96.5431  116.9832  109.8687
 FWX  H14  H  HCH2  0   0.256   96.3386  116.1178  111.3865
 FWX  H15  H  HCH2  0   0.269   96.9926  119.0856  111.0586
 FWX  H16  H  HCH2  0   0.263   95.4863  118.4245  111.6769
 FWX  H17  H  HCH2  0   0.258  102.3777  117.7372  109.9942
 FWX  H18  H  HCH2  0   0.250  101.1125  118.4698  109.0290
 FWX  H19  H  HCR6  0   0.243   98.8710  121.4139  111.8945
 FWX  H20  H  HCH1  0   0.241   99.7007  120.7220  115.3412
 FWX  H21  H  HCH3  0   0.225  100.9163  122.8419  115.7112
 FWX  H22  H  HCH3  0   0.230  101.9934  121.6436  114.9965
 FWX  H23  H  HCH3  0   0.218  101.3207  122.9306  113.9957
 FWX  H24  H  HCH3  0   0.235   98.4341  122.7932  115.2119
 FWX  H25  H  HCH3  0   0.220   98.8304  123.0079  113.5117
 FWX  H26  H  HCH3  0   0.234   97.7742  121.6868  114.0115
 FWX  H27  H  HNH1  0   0.391   95.7137  120.4300  115.6650
 FWX  H28  H  HNH2  0   0.405  101.0578  116.6877  116.7920
 FWX  H29  H  HNH2  0   0.412   99.8589  117.9423  116.7887

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
 FWX  O13  C12  double    1.227  0.020  1.227
 FWX  C12  C14  single    1.515  0.020  1.515
 FWX  C12  N09  single    1.351  0.020  1.351
 FWX  C14  C15  single    1.536  0.020  1.536
 FWX  C15  C16  single    1.503  0.020  1.503
 FWX  C10  N09  single    1.449  0.020  1.449
 FWX  C10  C11  single    1.517  0.020  1.517
 FWX  N09  C08  single    1.449  0.020  1.449
 FWX  C16  C21  aromatic  1.389  0.020  1.389
 FWX  C16  C17  aromatic  1.394  0.020  1.394
 FWX  C21  C20  aromatic  1.390  0.020  1.390
 FWX  C11  C06  single    1.498  0.020  1.498
 FWX  C17  C18  aromatic  1.384  0.020  1.384
 FWX  C08  C07  single    1.512  0.020  1.512
 FWX  C20  C19  aromatic  1.389  0.020  1.389
 FWX  C06  C07  aromatic  1.405  0.020  1.405
 FWX  C06  N05  aromatic  1.319  0.020  1.319
 FWX  C18  C19  aromatic  1.396  0.020  1.396
 FWX  C07  C25  aromatic  1.390  0.020  1.390
 FWX  C19  C22  single    1.512  0.020  1.512
 FWX  N05  C04  aromatic  1.338  0.020  1.338
 FWX  C24  C22  single    1.523  0.020  1.523
 FWX  C22  C23  single    1.532  0.020  1.532
 FWX  C25  C27  single    1.511  0.020  1.511
 FWX  C25  N26  aromatic  1.326  0.020  1.326
 FWX  C04  N26  aromatic  1.329  0.020  1.329
 FWX  C04  N03  single    1.343  0.020  1.343
 FWX  C27  N28  single    1.335  0.020  1.335
 FWX  C27  O29  double    1.223  0.020  1.223
 FWX  N03  C02  single    1.445  0.020  1.445
 FWX  C02  C01  single    1.521  0.020  1.521
 FWX  C21  H1   single    0.930  0.020  1.080
 FWX  C18  H2   single    0.930  0.020  1.080
 FWX  C17  H3   single    0.930  0.020  1.080
 FWX  C14  H4   single    0.970  0.020  1.090
 FWX  C14  H5   single    0.970  0.020  1.090
 FWX  C01  H6   single    0.970  0.020  1.090
 FWX  C01  H7   single    0.970  0.020  1.090
 FWX  C01  H8   single    0.970  0.020  1.090
 FWX  C02  H9   single    0.970  0.020  1.090
 FWX  C02  H10  single    0.970  0.020  1.090
 FWX  C08  H11  single    0.970  0.020  1.090
 FWX  C08  H12  single    0.970  0.020  1.090
 FWX  C10  H13  single    0.970  0.020  1.090
 FWX  C10  H14  single    0.970  0.020  1.090
 FWX  C11  H15  single    0.970  0.020  1.090
 FWX  C11  H16  single    0.970  0.020  1.090
 FWX  C15  H17  single    0.970  0.020  1.090
 FWX  C15  H18  single    0.970  0.020  1.090
 FWX  C20  H19  single    0.930  0.020  1.080
 FWX  C22  H20  single    0.970  0.020  1.090
 FWX  C23  H21  single    0.970  0.020  1.090
 FWX  C23  H22  single    0.970  0.020  1.090
 FWX  C23  H23  single    0.970  0.020  1.090
 FWX  C24  H24  single    0.970  0.020  1.090
 FWX  C24  H25  single    0.970  0.020  1.090
 FWX  C24  H26  single    0.970  0.020  1.090
 FWX  N03  H27  single    0.860  0.020  1.020
 FWX  N28  H28  single    0.860  0.020  1.020
 FWX  N28  H29  single    0.860  0.020  1.020

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
 FWX  C22  C19  C20  123.06  3.000
 FWX  C22  C19  C18  119.37  3.000
 FWX  C20  C19  C18  117.54  3.000
 FWX  H1   C21  C20  119.26  3.000
 FWX  H1   C21  C16  119.54  3.000
 FWX  C20  C21  C16  121.19  3.000
 FWX  H2   C18  C17  119.17  3.000
 FWX  H2   C18  C19  119.44  3.000
 FWX  C17  C18  C19  121.39  3.000
 FWX  H3   C17  C16  119.54  3.000
 FWX  H3   C17  C18  119.57  3.000
 FWX  C16  C17  C18  120.89  3.000
 FWX  C15  C16  C17  121.08  3.000
 FWX  C17  C16  C21  117.84  3.000
 FWX  C15  C16  C21  121.05  3.000
 FWX  H5   C14  H4   106.33  3.000
 FWX  H5   C14  C15  108.62  3.000
 FWX  H4   C14  C15  110.04  3.000
 FWX  H5   C14  C12  106.75  3.000
 FWX  H4   C14  C12  114.33  3.000
 FWX  C15  C14  C12  110.49  3.000
 FWX  O13  C12  N09  121.55  3.000
 FWX  N09  C12  C14  119.79  3.000
 FWX  O13  C12  C14  118.66  3.000
 FWX  H8   C01  H7   108.17  3.000
 FWX  H8   C01  H6   108.11  3.000
 FWX  H7   C01  H6   107.85  3.000
 FWX  H8   C01  C02  111.22  3.000
 FWX  H7   C01  C02  111.28  3.000
 FWX  H6   C01  C02  110.09  3.000
 FWX  H10  C02  H9   106.73  3.000
 FWX  H10  C02  N03  109.13  3.000
 FWX  H9   C02  N03  106.79  3.000
 FWX  H10  C02  C01  109.87  3.000
 FWX  H9   C02  C01  109.66  3.000
 FWX  N03  C02  C01  114.35  3.000
 FWX  N26  C04  N05  124.19  3.000
 FWX  N26  C04  N03  118.79  3.000
 FWX  N05  C04  N03  117.02  3.000
 FWX  N05  C06  C11  116.59  3.000
 FWX  N05  C06  C07  123.01  3.000
 FWX  C11  C06  C07  120.40  3.000
 FWX  C25  C07  C08  124.34  3.000
 FWX  C25  C07  C06  114.28  3.000
 FWX  C08  C07  C06  121.37  3.000
 FWX  H12  C08  H11  106.62  3.000
 FWX  H12  C08  N09  110.43  3.000
 FWX  H11  C08  N09  109.14  3.000
 FWX  H12  C08  C07  109.24  3.000
 FWX  H11  C08  C07  109.45  3.000
 FWX  N09  C08  C07  111.82  3.000
 FWX  H14  C10  H13  107.62  3.000
 FWX  H14  C10  N09  108.62  3.000
 FWX  H13  C10  N09  110.11  3.000
 FWX  H14  C10  C11  110.32  3.000
 FWX  H13  C10  C11  111.17  3.000
 FWX  N09  C10  C11  108.96  3.000
 FWX  H16  C11  H15  107.09  3.000
 FWX  H16  C11  C10  111.09  3.000
 FWX  H15  C11  C10  109.63  3.000
 FWX  H16  C11  C06  109.43  3.000
 FWX  H15  C11  C06  108.64  3.000
 FWX  C10  C11  C06  110.85  3.000
 FWX  H18  C15  H17  106.74  3.000
 FWX  H18  C15  C14  108.85  3.000
 FWX  H17  C15  C14  108.01  3.000
 FWX  H18  C15  C16  109.88  3.000
 FWX  H17  C15  C16  110.19  3.000
 FWX  C14  C15  C16  112.96  3.000
 FWX  H19  C20  C21  118.64  3.000
 FWX  H19  C20  C19  120.24  3.000
 FWX  C21  C20  C19  121.12  3.000
 FWX  H20  C22  C24  108.13  3.000
 FWX  H20  C22  C23  107.54  3.000
 FWX  C24  C22  C23  109.79  3.000
 FWX  H20  C22  C19  106.77  3.000
 FWX  C23  C22  C19  110.19  3.000
 FWX  C24  C22  C19  114.15  3.000
 FWX  H23  C23  H22  107.83  3.000
 FWX  H23  C23  H21  107.83  3.000
 FWX  H22  C23  H21  107.78  3.000
 FWX  H23  C23  C22  110.58  3.000
 FWX  H22  C23  C22  111.92  3.000
 FWX  H21  C23  C22  110.73  3.000
 FWX  H26  C24  H25  107.84  3.000
 FWX  H26  C24  H24  107.74  3.000
 FWX  H25  C24  H24  107.41  3.000
 FWX  H26  C24  C22  112.42  3.000
 FWX  H25  C24  C22  111.23  3.000
 FWX  H24  C24  C22  110.00  3.000
 FWX  N26  C25  C27  114.12  3.000
 FWX  N26  C25  C07  123.10  3.000
 FWX  C27  C25  C07  122.79  3.000
 FWX  O29  C27  N28  123.99  3.000
 FWX  O29  C27  C25  122.07  3.000
 FWX  N28  C27  C25  113.94  3.000
 FWX  H27  N03  C04  116.31  3.000
 FWX  H27  N03  C02  118.61  3.000
 FWX  C04  N03  C02  125.05  3.000
 FWX  C06  N05  C04  117.60  3.000
 FWX  C10  N09  C08  113.39  3.000
 FWX  C08  N09  C12  126.26  3.000
 FWX  C10  N09  C12  120.09  3.000
 FWX  C25  N26  C04  117.74  3.000
 FWX  H29  N28  H28  119.07  3.000
 FWX  H29  N28  C27  119.88  3.000
 FWX  H28  N28  C27  120.34  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
 FWX  CONST_01  C16  C21  C20  C19     0.00   0.0  0
 FWX  CONST_02  C16  C17  C18  C19     0.00   0.0  0
 FWX  CONST_03  C18  C17  C16  C21     0.00   0.0  0
 FWX  CONST_04  C18  C19  C20  C21     0.00   0.0  0
 FWX  CONST_05  C20  C21  C16  C17     0.00   0.0  0
 FWX  CONST_06  C20  C19  C18  C17     0.00   0.0  0
 FWX  CONST_07  C07  C06  N05  C04     0.00   0.0  0
 FWX  CONST_08  C07  C25  N26  C04     0.00   0.0  0
 FWX  CONST_09  N26  C25  C07  C06     0.00   0.0  0
 FWX  CONST_10  N26  C04  N05  C06     0.00   0.0  0
 FWX  CONST_11  N05  C06  C07  C25     0.00   0.0  0
 FWX  CONST_12  N05  C04  N26  C25     0.00   0.0  0
 FWX  CONST_13  C22  C19  C20  C21   180.00   0.0  0
 FWX  CONST_14  C15  C16  C17  C18   180.00   0.0  0
 FWX  CONST_15  C22  C19  C18  C17   180.00   0.0  0
 FWX  CONST_16  C27  C25  N26  C04   180.00   0.0  0
 FWX  CONST_17  C27  C25  C07  C06   180.00   0.0  0
 FWX  CONST_18  N03  C04  N05  C06   180.00   0.0  0
 FWX  CONST_19  C27  C25  C07  C08     0.00   0.0  0
 FWX  CONST_20  C20  C21  C16  C15   180.00   0.0  0
 FWX  CONST_21  N03  C04  N26  C25   180.00   0.0  0
 FWX  CONST_22  H1   C21  C20  C19   180.00   0.0  0
 FWX  CONST_23  H3   C17  C18  C19   180.00   0.0  0
 FWX  CONST_24  H19  C20  C19  C18   180.00   0.0  0
 FWX  CONST_25  H2   C18  C17  C16   180.00   0.0  0
 FWX  CONST_26  C10  N09  C12  C14   180.00   0.0  0
 FWX  CONST_27  C08  N09  C12  C14     0.00   0.0  0
 FWX  CONST_28  O13  C12  N09  C08   180.00   0.0  0
 FWX  CONST_29  O13  C12  N09  C10     0.00   0.0  0
 FWX  CONST_30  N05  C04  N03  C02   180.00   0.0  0
 FWX  CONST_31  N26  C04  N03  C02     0.00   0.0  0
 FWX  CONST_32  H27  N03  C04  N05     0.00   0.0  0
 FWX  CONST_33  H28  N28  C27  C25   180.00   0.0  0
 FWX  CONST_34  H29  N28  C27  C25     0.00   0.0  0
 FWX  Var_01    N09  C10  C11  C06   -52.24  30.0  1
 FWX  Var_02    N09  C08  C07  C06    13.13  30.0  1
 FWX  Var_03    C10  N09  C08  C07   -46.18  30.0  1
 FWX  Var_04    C10  C11  C06  C07    21.60  30.0  1
 FWX  Var_05    C11  C10  N09  C08    67.56  30.0  1
 FWX  Var_06    C14  C15  C16  C21   -96.55  30.0  2
 FWX  Var_07    C24  C22  C19  C18  -168.06  30.0  2
 FWX  Var_08    N28  C27  C25  C07   164.89  30.0  2
 FWX  Var_09    C12  C14  C15  C16    60.12  30.0  1
 FWX  Var_10    C04  N03  C02  C01    85.86  30.0  1
 FWX  Var_11    N09  C12  C14  C15  -104.34  30.0  1
 FWX  Var_12    H24  C24  C22  C19   173.62  30.0  3
 FWX  Var_13    H21  C23  C22  C19  -175.67  30.0  3
 FWX  Var_14    H6   C01  C02  N03   176.75  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
 FWX  plan-1  C19  0.020
 FWX  plan-1  C21  0.020
 FWX  plan-1  C18  0.020
 FWX  plan-1  C17  0.020
 FWX  plan-1  C16  0.020
 FWX  plan-1  C15  0.020
 FWX  plan-1  C20  0.020
 FWX  plan-1  C22  0.020
 FWX  plan-1  H1   0.020
 FWX  plan-1  H2   0.020
 FWX  plan-1  H3   0.020
 FWX  plan-1  H19  0.020
 FWX  plan-2  C14  0.020
 FWX  plan-2  C12  0.020
 FWX  plan-2  C08  0.020
 FWX  plan-2  C10  0.020
 FWX  plan-2  N09  0.020
 FWX  plan-2  O13  0.020
 FWX  plan-3  C25  0.020
 FWX  plan-3  C27  0.020
 FWX  plan-3  N28  0.020
 FWX  plan-3  O29  0.020
 FWX  plan-3  H28  0.020
 FWX  plan-3  H29  0.020
 FWX  plan-4  C02  0.020
 FWX  plan-4  C04  0.020
 FWX  plan-4  N03  0.020
 FWX  plan-4  H27  0.020
 FWX  plan-5  C04  0.020
 FWX  plan-5  C06  0.020
 FWX  plan-5  C07  0.020
 FWX  plan-5  C08  0.020
 FWX  plan-5  C11  0.020
 FWX  plan-5  C25  0.020
 FWX  plan-5  C27  0.020
 FWX  plan-5  N03  0.020
 FWX  plan-5  N05  0.020
 FWX  plan-5  N26  0.020

