# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 07:03:24 2020
#   Inital geometry file: a 106 line input string
#   Ligand name: 6-amino-2-[(2-phenylethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=Nc2cc3nc(NCCc4ccccc4)[nH]c3cc2C(=O)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
 2YV  2YV  6-amino-2-[(2-phenylethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one  ligand  40  24  .  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_2YV
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
 2YV  C1   C  CR66  0  -0.129  -3.3992   0.6831  -0.1362
 2YV  C2   C  CR16  0  -0.307  -2.0561   1.0764  -0.2308
 2YV  C3   C  CR56  0   0.380  -1.1168   0.0914  -0.1188
 2YV  C4   C  CR56  0   0.212  -1.4488  -1.2733   0.0811
 2YV  C5   C  CR16  0  -0.415  -2.7760  -1.6530   0.1769
 2YV  C6   C  CR66  0   0.292  -3.7618  -0.6720   0.0692
 2YV  C7   C  CR6   0   0.547  -4.4423   1.6689  -0.2723
 2YV  O8   O  O     0  -0.503  -4.2889   2.8689  -0.4741
 2YV  N9   N  N     0  -0.502  -5.0772  -1.0644   0.1767
 2YV  C10  C  CR6   0   0.629  -5.9888  -0.1734   0.0429
 2YV  N11  N  NH2   0  -0.822  -7.3088  -0.5132   0.0569
 2YV  N12  N  NR16  0  -0.715  -5.7184   1.1521  -0.1780
 2YV  N13  N  NR15  0  -0.750   0.2620   0.1020  -0.1643
 2YV  N14  N  N     0  -0.489  -0.3191  -2.0343   0.1495
 2YV  C15  C  CR5   0   0.697   0.6699  -1.1883  -0.0041
 2YV  N16  N  NH1   0  -0.683   1.9683  -1.5443  -0.0320
 2YV  C17  C  CH2   0  -0.254   3.0613  -0.6066   0.0684
 2YV  C18  C  CH2   0  -0.544   4.3948  -1.3106  -0.1600
 2YV  C19  C  CR16  0  -0.238   7.6008   1.5363   0.1269
 2YV  C20  C  CR16  0  -0.208   7.1880   0.8355   1.2506
 2YV  C21  C  CR16  0  -0.284   6.1630  -0.0937   1.1521
 2YV  C22  C  CR6   0   0.143   5.5379  -0.3389  -0.0667
 2YV  C23  C  CR16  0  -0.282   5.9614   0.3687  -1.1877
 2YV  C24  C  CR16  0  -0.209   6.9847   1.3000  -1.0935
 2YV  H1   H  HCR6  0   0.243  -1.7919   2.1122  -0.3912
 2YV  H2   H  HCR6  0   0.239  -3.0564  -2.6855   0.3322
 2YV  H3   H  HNH2  0   0.380  -7.4950  -1.4697   0.3038
 2YV  H4   H  HNH2  0   0.361  -7.9897   0.1461   0.3908
 2YV  H5   H  HNR6  0   0.374  -6.4743   1.8042  -0.3243
 2YV  H6   H  HNR5  0   0.383   0.8409   0.9129  -0.2878
 2YV  H8   H  HNH1  0   0.378   2.1343  -2.4976   0.2459
 2YV  H9   H  HCH2  0   0.221   2.9487   0.1675  -0.6967
 2YV  H10  H  HCH2  0   0.232   3.0784  -0.0976   1.0404
 2YV  H11  H  HCH2  0   0.240   4.5205  -2.1031   0.5834
 2YV  H12  H  HCH2  0   0.254   4.3801  -1.7945  -1.1395
 2YV  H14  H  HCR6  0   0.232   7.6679   1.0077   2.2051
 2YV  H15  H  HCR6  0   0.219   5.8517  -0.6425   2.0337
 2YV  H16  H  HCR6  0   0.218   5.4923   0.1846  -2.1475
 2YV  H17  H  HCR6  0   0.229   7.3044   1.8401  -1.9751
 2YV  H13  H  HCR6  0   0.232   8.4023   2.2590   0.1994

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
 2YV  C19  C20  aromatic  1.387  0.020  1.387
 2YV  C19  C24  aromatic  1.387  0.020  1.387
 2YV  C20  C21  aromatic  1.387  0.020  1.387
 2YV  C24  C23  aromatic  1.387  0.020  1.387
 2YV  C21  C22  aromatic  1.391  0.020  1.391
 2YV  C23  C22  aromatic  1.392  0.020  1.392
 2YV  C22  C18  single    1.503  0.020  1.503
 2YV  C18  C17  single    1.525  0.020  1.525
 2YV  C17  N16  single    1.444  0.020  1.444
 2YV  N16  C15  single    1.347  0.020  1.347
 2YV  C15  N14  aromatic  1.310  0.020  1.310
 2YV  C15  N13  aromatic  1.363  0.020  1.363
 2YV  N14  C4   aromatic  1.364  0.020  1.364
 2YV  N13  C3   aromatic  1.380  0.020  1.380
 2YV  C4   C3   aromatic  1.419  0.020  1.419
 2YV  C4   C5   aromatic  1.384  0.020  1.384
 2YV  C3   C2   aromatic  1.366  0.020  1.366
 2YV  C5   C6   aromatic  1.395  0.020  1.395
 2YV  C2   C1   aromatic  1.403  0.020  1.403
 2YV  C6   C1   aromatic  1.418  0.020  1.418
 2YV  C6   N9   single    1.377  0.020  1.377
 2YV  C1   C7   single    1.442  0.020  1.442
 2YV  N9   C10  double    1.282  0.020  1.282
 2YV  C7   O8   double    1.226  0.020  1.226
 2YV  C7   N12  single    1.380  0.020  1.380
 2YV  C10  N12  single    1.371  0.020  1.371
 2YV  C10  N11  single    1.363  0.020  1.363
 2YV  C2   H1   single    0.930  0.020  1.080
 2YV  C5   H2   single    0.930  0.020  1.080
 2YV  N11  H3   single    0.890  0.020  1.040
 2YV  N11  H4   single    0.890  0.020  1.040
 2YV  N12  H5   single    0.860  0.020  1.020
 2YV  N13  H6   single    0.860  0.020  1.020
 2YV  N16  H8   single    0.890  0.020  1.040
 2YV  C17  H9   single    0.970  0.020  1.090
 2YV  C17  H10  single    0.970  0.020  1.090
 2YV  C18  H11  single    0.970  0.020  1.090
 2YV  C18  H12  single    0.970  0.020  1.090
 2YV  C19  H13  single    0.930  0.020  1.080
 2YV  C20  H14  single    0.930  0.020  1.080
 2YV  C21  H15  single    0.930  0.020  1.080
 2YV  C23  H16  single    0.930  0.020  1.080
 2YV  C24  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
 2YV  C7   C1   C6   118.83  3.000
 2YV  C7   C1   C2   119.65  3.000
 2YV  C6   C1   C2   121.51  3.000
 2YV  H1   C2   C3   122.36  3.000
 2YV  H1   C2   C1   120.84  3.000
 2YV  C3   C2   C1   116.80  3.000
 2YV  N13  C3   C4   104.24  3.000
 2YV  C4   C3   C2   122.99  3.000
 2YV  N13  C3   C2   132.78  3.000
 2YV  N14  C4   C5   129.64  3.000
 2YV  C5   C4   C3   119.88  3.000
 2YV  N14  C4   C3   110.49  3.000
 2YV  H2   C5   C6   119.97  3.000
 2YV  H2   C5   C4   121.38  3.000
 2YV  C6   C5   C4   118.65  3.000
 2YV  N9   C6   C5   117.95  3.000
 2YV  N9   C6   C1   121.87  3.000
 2YV  C5   C6   C1   120.17  3.000
 2YV  N12  C7   O8   119.56  3.000
 2YV  N12  C7   C1   113.99  3.000
 2YV  O8   C7   C1   126.45  3.000
 2YV  C10  N9   C6   118.24  3.000
 2YV  N12  C10  N11  115.71  3.000
 2YV  N11  C10  N9   120.95  3.000
 2YV  N12  C10  N9   123.28  3.000
 2YV  H4   N11  H3   114.66  3.000
 2YV  H4   N11  C10  119.74  3.000
 2YV  H3   N11  C10  114.77  3.000
 2YV  H5   N12  C10  120.03  3.000
 2YV  H5   N12  C7   116.16  3.000
 2YV  C10  N12  C7   123.75  3.000
 2YV  H6   N13  C15  127.34  3.000
 2YV  H6   N13  C3   125.92  3.000
 2YV  C15  N13  C3   106.74  3.000
 2YV  C15  N14  C4   105.01  3.000
 2YV  N16  C15  N14  124.01  3.000
 2YV  N14  C15  N13  113.52  3.000
 2YV  N16  C15  N13  122.45  3.000
 2YV  H8   N16  C17  118.10  3.000
 2YV  H8   N16  C15  113.80  3.000
 2YV  C17  N16  C15  123.84  3.000
 2YV  H10  C17  H9   107.02  3.000
 2YV  H10  C17  C18  109.46  3.000
 2YV  H9   C17  C18  108.17  3.000
 2YV  H10  C17  N16  112.00  3.000
 2YV  H9   C17  N16  109.45  3.000
 2YV  C18  C17  N16  110.60  3.000
 2YV  H12  C18  H11  106.86  3.000
 2YV  H12  C18  C22  110.62  3.000
 2YV  H11  C18  C22  109.80  3.000
 2YV  H12  C18  C17  109.08  3.000
 2YV  H11  C18  C17  109.45  3.000
 2YV  C22  C18  C17  110.93  3.000
 2YV  H13  C19  C24  120.12  3.000
 2YV  H13  C19  C20  120.25  3.000
 2YV  C24  C19  C20  119.63  3.000
 2YV  H14  C20  C21  119.80  3.000
 2YV  H14  C20  C19  120.15  3.000
 2YV  C21  C20  C19  120.05  3.000
 2YV  H15  C21  C22  119.61  3.000
 2YV  H15  C21  C20  119.58  3.000
 2YV  C22  C21  C20  120.82  3.000
 2YV  C23  C22  C21  118.64  3.000
 2YV  C23  C22  C18  120.67  3.000
 2YV  C21  C22  C18  120.66  3.000
 2YV  H16  C23  C24  119.57  3.000
 2YV  H16  C23  C22  119.68  3.000
 2YV  C24  C23  C22  120.74  3.000
 2YV  H17  C24  C23  119.85  3.000
 2YV  H17  C24  C19  120.03  3.000
 2YV  C23  C24  C19  120.12  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
 2YV  CONST_01  N13  C3   C2   C1    180.00   0.0  0
 2YV  CONST_02  C4   C3   C2   C1      0.00   0.0  0
 2YV  CONST_03  C4   C5   C6   C1      0.00   0.0  0
 2YV  CONST_04  C15  N13  C3   C2    180.00   0.0  0
 2YV  CONST_05  N14  C4   C3   C2    180.00   0.0  0
 2YV  CONST_06  C5   C4   C3   C2      0.00   0.0  0
 2YV  CONST_07  C5   C6   C1   C2      0.00   0.0  0
 2YV  CONST_08  N14  C15  N13  C3      0.00   0.0  0
 2YV  CONST_09  C15  N14  C4   C3      0.00   0.0  0
 2YV  CONST_10  C6   C5   C4   C3      0.00   0.0  0
 2YV  CONST_11  C6   C1   C2   C3      0.00   0.0  0
 2YV  CONST_12  N13  C15  N14  C4      0.00   0.0  0
 2YV  CONST_13  C15  N13  C3   C4      0.00   0.0  0
 2YV  CONST_14  C15  N14  C4   C5    180.00   0.0  0
 2YV  CONST_15  N13  C3   C4   C5    180.00   0.0  0
 2YV  CONST_16  N14  C4   C5   C6    180.00   0.0  0
 2YV  CONST_17  N14  C4   C3   N13     0.00   0.0  0
 2YV  CONST_18  C22  C21  C20  C19     0.00   0.0  0
 2YV  CONST_19  C22  C23  C24  C19     0.00   0.0  0
 2YV  CONST_20  C23  C24  C19  C20     0.00   0.0  0
 2YV  CONST_21  C23  C22  C21  C20     0.00   0.0  0
 2YV  CONST_22  C24  C19  C20  C21     0.00   0.0  0
 2YV  CONST_23  C24  C23  C22  C21     0.00   0.0  0
 2YV  CONST_24  C10  N12  C7   C1      0.00   0.0  0
 2YV  CONST_25  N12  C10  N9   C6      0.00   0.0  0
 2YV  CONST_26  N9   C10  N12  C7      0.00   0.0  0
 2YV  CONST_27  N16  C15  N13  C3    180.00   0.0  0
 2YV  CONST_28  N16  C15  N14  C4    180.00   0.0  0
 2YV  CONST_29  C20  C21  C22  C18   180.00   0.0  0
 2YV  CONST_30  C24  C23  C22  C18   180.00   0.0  0
 2YV  CONST_31  N11  C10  N9   C6    180.00   0.0  0
 2YV  CONST_32  N11  C10  N12  C7    180.00   0.0  0
 2YV  CONST_33  C10  N12  C7   O8    180.00   0.0  0
 2YV  CONST_34  H2   C5   C6   C1    180.00   0.0  0
 2YV  CONST_35  H6   N13  C3   C2      0.00   0.0  0
 2YV  CONST_36  H1   C2   C3   C4    180.00   0.0  0
 2YV  CONST_37  H15  C21  C20  C19   180.00   0.0  0
 2YV  CONST_38  H16  C23  C24  C19   180.00   0.0  0
 2YV  CONST_39  H17  C24  C19  C20   180.00   0.0  0
 2YV  CONST_40  H13  C19  C20  C21   180.00   0.0  0
 2YV  CONST_41  H14  C20  C21  C22   180.00   0.0  0
 2YV  CONST_42  H5   N12  C7   C1    180.00   0.0  0
 2YV  CONST_43  C17  N16  C15  N13     0.00   0.0  0
 2YV  CONST_44  C17  N16  C15  N14   180.00   0.0  0
 2YV  CONST_45  H8   N16  C15  N13   180.00   0.0  0
 2YV  CONST_46  H3   N11  C10  N9      0.00   0.0  0
 2YV  Var_01    C21  C22  C18  C17    89.87  30.0  2
 2YV  Var_02    C18  C17  N16  C15  -173.36  30.0  1
 2YV  Var_03    C22  C18  C17  N16   179.61  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
 2YV  plan-1  C18  0.020
 2YV  plan-1  C19  0.020
 2YV  plan-1  C20  0.020
 2YV  plan-1  C21  0.020
 2YV  plan-1  C22  0.020
 2YV  plan-1  C23  0.020
 2YV  plan-1  C24  0.020
 2YV  plan-1  H14  0.020
 2YV  plan-1  H15  0.020
 2YV  plan-1  H16  0.020
 2YV  plan-1  H17  0.020
 2YV  plan-1  H13  0.020
 2YV  plan-2  C1   0.020
 2YV  plan-2  C2   0.020
 2YV  plan-2  C3   0.020
 2YV  plan-2  C4   0.020
 2YV  plan-2  C5   0.020
 2YV  plan-2  C6   0.020
 2YV  plan-2  C7   0.020
 2YV  plan-2  O8   0.020
 2YV  plan-2  N9   0.020
 2YV  plan-2  C10  0.020
 2YV  plan-2  N11  0.020
 2YV  plan-2  N12  0.020
 2YV  plan-2  N13  0.020
 2YV  plan-2  N14  0.020
 2YV  plan-2  C15  0.020
 2YV  plan-2  N16  0.020
 2YV  plan-2  H1   0.020
 2YV  plan-2  H2   0.020
 2YV  plan-2  H3   0.020
 2YV  plan-2  H4   0.020
 2YV  plan-2  H5   0.020
 2YV  plan-2  H6   0.020
 2YV  plan-3  C15  0.020
 2YV  plan-3  N16  0.020
 2YV  plan-3  C17  0.020
 2YV  plan-3  H8   0.020

