# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 11:28:19 2020
#   Inital geometry file: a 84 line input string
#   Ligand name: 4-[(3-aminophenyl)amino]pyrido[2,3-d]pyrimidin-5(6H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cccc(Nc2ncnc3N=CCC(=O)c23)c1
#
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
 3WO  3WO  4-[(3-aminophenyl)amino]pyrido[2,3-d]pyrimidin-5(6H)-one  ligand  30  19  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3WO
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
 3WO  C1   C  CH2   0  -0.664   3.5003   1.9273   0.1615
 3WO  C2   C  C1    0  -0.001   4.5104   0.8450   0.1234
 3WO  C8   C  CR16  0   0.085   1.5614  -2.5991   0.0277
 3WO  C10  C  CR6   0   0.581   0.5608  -0.5679   0.0934
 3WO  C13  C  CR6   0   0.386  -1.8995  -0.1438   0.1238
 3WO  C14  C  CR16  0  -0.450  -2.7706   0.9160  -0.1327
 3WO  C15  C  CR16  0  -0.340  -4.6609  -0.5393   0.1463
 3WO  C16  C  CR16  0  -0.240  -3.7887  -1.5811   0.4008
 3WO  N3   N  N     0  -0.394   4.2748  -0.4040   0.0832
 3WO  C4   C  C     0   0.462   2.0699   1.4757   0.1341
 3WO  C5   C  CR6   0  -0.301   1.8525   0.0405   0.1013
 3WO  C6   C  CR6   0   0.400   2.9494  -0.8306   0.0742
 3WO  N7   N  N     0  -0.436   2.8067  -2.1502   0.0368
 3WO  N9   N  N     0  -0.462   0.4486  -1.8979   0.0553
 3WO  O11  O  O     0  -0.438   1.1628   2.2966   0.1411
 3WO  N12  N  NH1   0  -0.782  -0.5395   0.1951   0.1185
 3WO  C17  C  CR6   0   0.329  -4.1544   0.7381  -0.1273
 3WO  C18  C  CR16  0  -0.337  -2.4092  -1.4135   0.3958
 3WO  N19  N  NH2   0  -0.863  -4.9973   1.7805  -0.4396
 3WO  H1   H  HCH2  0   0.332   3.6713   2.5365   1.0570
 3WO  H2   H  HCH2  0   0.330   3.6844   2.6135  -0.6729
 3WO  H3   H  H     0   0.292   5.5520   1.1539   0.1313
 3WO  H4   H  HCR6  0   0.271   1.4415  -3.6768  -0.0069
 3WO  H5   H  HCR6  0   0.264  -2.3669   1.8996  -0.3493
 3WO  H6   H  HCR6  0   0.256  -5.7315  -0.7044   0.1587
 3WO  H7   H  HCR6  0   0.254  -4.1911  -2.5625   0.6181
 3WO  H8   H  HNH1  0   0.433  -0.3405   1.1913   0.1083
 3WO  H9   H  HCR6  0   0.275  -1.7592  -2.2467   0.5993
 3WO  H10  H  HNH2  0   0.380  -4.6336   2.7072  -0.2859
 3WO  H11  H  HNH2  0   0.380  -5.9453   1.6906  -0.1117

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
 3WO  N7   C8   aromatic  1.324  0.020  1.324
 3WO  N7   C6   aromatic  1.328  0.020  1.328
 3WO  C8   N9   aromatic  1.316  0.020  1.316
 3WO  N3   C6   single    1.392  0.020  1.392
 3WO  N3   C2   double    1.272  0.020  1.272
 3WO  C6   C5   aromatic  1.401  0.020  1.401
 3WO  N9   C10  aromatic  1.335  0.020  1.335
 3WO  C2   C1   single    1.481  0.020  1.481
 3WO  C5   C10  aromatic  1.428  0.020  1.428
 3WO  C5   C4   single    1.452  0.020  1.452
 3WO  C10  N12  single    1.339  0.020  1.339
 3WO  C1   C4   single    1.500  0.020  1.500
 3WO  C18  C16  aromatic  1.390  0.020  1.390
 3WO  C18  C13  aromatic  1.395  0.020  1.395
 3WO  C4   O11  double    1.223  0.020  1.223
 3WO  C16  C15  aromatic  1.382  0.020  1.382
 3WO  N12  C13  single    1.402  0.020  1.402
 3WO  C13  C14  aromatic  1.396  0.020  1.396
 3WO  C15  C17  aromatic  1.401  0.020  1.401
 3WO  C14  C17  aromatic  1.395  0.020  1.395
 3WO  C17  N19  single    1.376  0.020  1.376
 3WO  C1   H1   single    0.970  0.020  1.090
 3WO  C1   H2   single    0.970  0.020  1.090
 3WO  C2   H3   single    0.930  0.020  1.080
 3WO  C8   H4   single    0.930  0.020  1.080
 3WO  C14  H5   single    0.930  0.020  1.080
 3WO  C15  H6   single    0.930  0.020  1.080
 3WO  C16  H7   single    0.930  0.020  1.080
 3WO  N12  H8   single    0.860  0.020  1.020
 3WO  C18  H9   single    0.930  0.020  1.080
 3WO  N19  H10  single    0.890  0.020  1.040
 3WO  N19  H11  single    0.890  0.020  1.040

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
 3WO  H2   C1   H1   104.34  3.000
 3WO  H2   C1   C4   109.56  3.000
 3WO  H1   C1   C4   109.32  3.000
 3WO  H2   C1   C2   108.87  3.000
 3WO  H1   C1   C2   108.70  3.000
 3WO  C4   C1   C2   115.46  3.000
 3WO  H3   C2   N3   117.20  3.000
 3WO  H3   C2   C1   116.48  3.000
 3WO  N3   C2   C1   126.32  3.000
 3WO  H4   C8   N9   115.89  3.000
 3WO  H4   C8   N7   116.17  3.000
 3WO  N9   C8   N7   127.94  3.000
 3WO  N12  C10  N9   119.93  3.000
 3WO  N12  C10  C5   120.03  3.000
 3WO  N9   C10  C5   120.04  3.000
 3WO  C18  C13  N12  125.13  3.000
 3WO  N12  C13  C14  114.92  3.000
 3WO  C18  C13  C14  119.93  3.000
 3WO  H5   C14  C17  119.04  3.000
 3WO  H5   C14  C13  119.52  3.000
 3WO  C17  C14  C13  121.44  3.000
 3WO  H6   C15  C17  119.89  3.000
 3WO  H6   C15  C16  120.44  3.000
 3WO  C17  C15  C16  119.67  3.000
 3WO  H7   C16  C18  118.61  3.000
 3WO  H7   C16  C15  119.05  3.000
 3WO  C18  C16  C15  122.34  3.000
 3WO  C6   N3   C2   118.52  3.000
 3WO  O11  C4   C5   123.53  3.000
 3WO  O11  C4   C1   120.32  3.000
 3WO  C5   C4   C1   116.15  3.000
 3WO  C6   C5   C4   119.85  3.000
 3WO  C4   C5   C10  123.83  3.000
 3WO  C6   C5   C10  116.31  3.000
 3WO  N7   C6   C5   122.30  3.000
 3WO  C5   C6   N3   123.69  3.000
 3WO  N7   C6   N3   114.01  3.000
 3WO  C6   N7   C8   116.00  3.000
 3WO  C10  N9   C8   117.41  3.000
 3WO  H8   N12  C13  115.29  3.000
 3WO  H8   N12  C10  113.42  3.000
 3WO  C13  N12  C10  131.26  3.000
 3WO  N19  C17  C15  120.89  3.000
 3WO  N19  C17  C14  120.66  3.000
 3WO  C15  C17  C14  118.39  3.000
 3WO  H9   C18  C16  120.37  3.000
 3WO  H9   C18  C13  121.39  3.000
 3WO  C16  C18  C13  118.24  3.000
 3WO  H11  N19  H10  111.86  3.000
 3WO  H11  N19  C17  115.78  3.000
 3WO  H10  N19  C17  116.17  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
 3WO  CONST_01  C5   C6   N7   C8      0.00   0.0  0
 3WO  CONST_02  C5   C10  N9   C8      0.00   0.0  0
 3WO  CONST_03  N7   C8   N9   C10     0.00   0.0  0
 3WO  CONST_04  N7   C6   C5   C10     0.00   0.0  0
 3WO  CONST_05  C15  C16  C18  C13     0.00   0.0  0
 3WO  CONST_06  C15  C17  C14  C13     0.00   0.0  0
 3WO  CONST_07  C16  C18  C13  C14     0.00   0.0  0
 3WO  CONST_08  C16  C15  C17  C14     0.00   0.0  0
 3WO  CONST_09  N9   C8   N7   C6      0.00   0.0  0
 3WO  CONST_10  N9   C10  C5   C6      0.00   0.0  0
 3WO  CONST_11  C18  C16  C15  C17     0.00   0.0  0
 3WO  CONST_12  C18  C13  C14  C17     0.00   0.0  0
 3WO  CONST_13  N12  C10  N9   C8    180.00   0.0  0
 3WO  CONST_14  N19  C17  C14  C13   180.00   0.0  0
 3WO  CONST_15  N12  C13  C18  C16   180.00   0.0  0
 3WO  CONST_16  N19  C17  C15  C16   180.00   0.0  0
 3WO  CONST_17  N12  C10  C5   C4      0.00   0.0  0
 3WO  CONST_18  N12  C10  C5   C6    180.00   0.0  0
 3WO  CONST_19  C17  C14  C13  N12   180.00   0.0  0
 3WO  CONST_20  H4   C8   N9   C10   180.00   0.0  0
 3WO  CONST_21  H7   C16  C18  C13   180.00   0.0  0
 3WO  CONST_22  H9   C18  C13  C14   180.00   0.0  0
 3WO  CONST_23  H6   C15  C17  C14   180.00   0.0  0
 3WO  CONST_24  H5   C14  C17  C15   180.00   0.0  0
 3WO  Var_01    C6   C5   C4   C1     -1.07  30.0  1
 3WO  Var_02    N7   C6   N3   C2   -179.74  30.0  1
 3WO  Var_03    C5   C4   C1   C2      1.21  30.0  1
 3WO  Var_04    C4   C1   C2   N3     -0.70  30.0  1
 3WO  Var_05    C18  C13  N12  C10    14.87  30.0  2
 3WO  Var_06    N9   C10  N12  C13     0.61  30.0  1

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
 3WO  plan-1  C13  0.020
 3WO  plan-1  C14  0.020
 3WO  plan-1  C15  0.020
 3WO  plan-1  C16  0.020
 3WO  plan-1  N12  0.020
 3WO  plan-1  C17  0.020
 3WO  plan-1  C18  0.020
 3WO  plan-1  N19  0.020
 3WO  plan-1  H5   0.020
 3WO  plan-1  H6   0.020
 3WO  plan-1  H7   0.020
 3WO  plan-1  H9   0.020
 3WO  plan-2  C8   0.020
 3WO  plan-2  C10  0.020
 3WO  plan-2  N3   0.020
 3WO  plan-2  C4   0.020
 3WO  plan-2  C5   0.020
 3WO  plan-2  C6   0.020
 3WO  plan-2  N7   0.020
 3WO  plan-2  N9   0.020
 3WO  plan-2  N12  0.020
 3WO  plan-2  H4   0.020
 3WO  plan-3  C17  0.020
 3WO  plan-3  N19  0.020
 3WO  plan-3  H10  0.020
 3WO  plan-3  H11  0.020
 3WO  plan-4  C1   0.020
 3WO  plan-4  C4   0.020
 3WO  plan-4  C5   0.020
 3WO  plan-4  O11  0.020

