# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 03:11:49 2020
#   Inital geometry file: a 98 line input string
#   Ligand name: 6-amino-4-(2-phenylethyl)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=Nc2c(CCc3ccccc3)c4nc[nH]c4cc2C(=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
 NE8  NE8  6-amino-4-(2-phenylethyl)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one  ligand  38  23  .  2022-07-22  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_NE8
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
 NE8  C15   C  CH2   0  -0.510  -0.1523   0.6751   1.8449
 NE8  C14   C  CH2   0  -0.484  -0.3889  -0.6302   1.0692
 NE8  C5    C  CR6   0  -0.042  -0.6317  -0.3754  -0.3854
 NE8  C4    C  CR66  0   0.225   0.4273  -0.1979  -1.2891
 NE8  N10   N  N     0  -0.508   1.7082  -0.2945  -0.8037
 NE8  C9    C  CR6   0   0.641   2.6915  -0.1242  -1.6205
 NE8  N23   N  NH2   0  -0.835   3.9694  -0.1476  -1.1828
 NE8  N8    N  NR16  0  -0.719   2.5203   0.1370  -2.9556
 NE8  C7    C  CR6   0   0.554   1.2929   0.2456  -3.5638
 NE8  O22   O  OC    0  -0.464   1.2096   0.4739  -4.7594
 NE8  C3    C  CR66  0  -0.145   0.1642   0.0708  -2.6589
 NE8  C2    C  CR16  0  -0.356  -1.1301   0.1778  -3.1641
 NE8  C1    C  CR56  0   0.353  -2.1539   0.0113  -2.2610
 NE8  N11   N  NR15  0  -0.669  -3.5209   0.0505  -2.3778
 NE8  C12   C  CR15  0   0.117  -4.0283  -0.1810  -1.1485
 NE8  N13   N  N     0  -0.461  -3.1206  -0.3723  -0.2317
 NE8  C6    C  CR56  0   0.104  -1.9206  -0.2591  -0.8940
 NE8  C16   C  CR6   0   0.132   0.1407   0.4127   3.2943
 NE8  C17   C  CR16  0  -0.312  -0.8857   0.3511   4.2346
 NE8  C18   C  CR16  0  -0.241  -0.6161   0.0655   5.5667
 NE8  C19   C  CR16  0  -0.274   0.6898  -0.1647   5.9803
 NE8  C20   C  CR16  0  -0.241   1.7217  -0.1086   5.0518
 NE8  C21   C  CR16  0  -0.308   1.4463   0.1766   3.7213
 NE8  H151  H  HCH2  0   0.250   0.6817   1.2121   1.3880
 NE8  H152  H  HCH2  0   0.246  -1.0341   1.3130   1.7489
 NE8  H141  H  HCH2  0   0.245  -1.2468  -1.1497   1.5001
 NE8  H142  H  HCH2  0   0.246   0.4795  -1.2789   1.1926
 NE8  H231  H  HNH2  0   0.402   4.1100  -0.5140  -0.2560
 NE8  H232  H  HNH2  0   0.405   4.7139  -0.3414  -1.8320
 NE8  HN8   H  HNR6  0   0.422   3.3319   0.2749  -3.5438
 NE8  H2    H  HCR6  0   0.272  -1.3061   0.3835  -4.2114
 NE8  H11   H  HNR5  0   0.424  -4.0548   0.2282  -3.2134
 NE8  H12   H  HCR5  0   0.290  -5.0946  -0.1984  -0.9780
 NE8  H17   H  HCR6  0   0.244  -1.9075   0.5335   3.9215
 NE8  H18   H  HCR6  0   0.252  -1.4263   0.0262   6.2835
 NE8  H19   H  HCR6  0   0.253   0.9025  -0.3825   7.0189
 NE8  H20   H  HCR6  0   0.252   2.7431  -0.2838   5.3649
 NE8  H21   H  HCR6  0   0.242   2.2562   0.2189   3.0015

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
 NE8  C15  C14   single    1.537  0.020  1.537
 NE8  C15  C16   single    1.502  0.020  1.502
 NE8  C15  H151  single    0.970  0.020  1.090
 NE8  C15  H152  single    0.970  0.020  1.090
 NE8  C14  C5    single    1.497  0.020  1.497
 NE8  C14  H141  single    0.970  0.020  1.090
 NE8  C14  H142  single    0.970  0.020  1.090
 NE8  C5   C4    aromatic  1.403  0.020  1.403
 NE8  C5   C6    aromatic  1.390  0.020  1.390
 NE8  C4   N10   aromatic  1.373  0.020  1.373
 NE8  C4   C3    aromatic  1.420  0.020  1.420
 NE8  N10  C9    aromatic  1.290  0.020  1.290
 NE8  C9   N23   single    1.351  0.020  1.351
 NE8  C9   N8    aromatic  1.371  0.020  1.371
 NE8  N23  H231  single    0.890  0.020  1.040
 NE8  N23  H232  single    0.890  0.020  1.040
 NE8  N8   C7    aromatic  1.374  0.020  1.374
 NE8  N8   HN8   single    0.860  0.020  1.020
 NE8  C7   O22   double    1.220  0.020  1.220
 NE8  C7   C3    aromatic  1.457  0.020  1.457
 NE8  C3   C2    aromatic  1.394  0.020  1.394
 NE8  C2   C1    aromatic  1.375  0.020  1.375
 NE8  C2   H2    single    0.930  0.020  1.080
 NE8  C1   N11   aromatic  1.372  0.020  1.372
 NE8  C1   C6    aromatic  1.413  0.020  1.413
 NE8  N11  C12   aromatic  1.350  0.020  1.350
 NE8  N11  H11   single    0.860  0.020  1.020
 NE8  C12  N13   aromatic  1.304  0.020  1.304
 NE8  C12  H12   single    0.930  0.020  1.080
 NE8  N13  C6    aromatic  1.375  0.020  1.375
 NE8  C16  C17   aromatic  1.393  0.020  1.393
 NE8  C16  C21   aromatic  1.394  0.020  1.394
 NE8  C17  C18   aromatic  1.389  0.020  1.389
 NE8  C17  H17   single    0.930  0.020  1.080
 NE8  C18  C19   aromatic  1.389  0.020  1.389
 NE8  C18  H18   single    0.930  0.020  1.080
 NE8  C19  C20   aromatic  1.389  0.020  1.389
 NE8  C19  H19   single    0.930  0.020  1.080
 NE8  C20  C21   aromatic  1.388  0.020  1.388
 NE8  C20  H20   single    0.930  0.020  1.080
 NE8  C21  H21   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
 NE8  H152  C15  H151  107.00  3.000
 NE8  H152  C15  C16   110.14  3.000
 NE8  H151  C15  C16   109.92  3.000
 NE8  H152  C15  C14   109.10  3.000
 NE8  H151  C15  C14   108.91  3.000
 NE8  C16   C15  C14   111.64  3.000
 NE8  H142  C14  H141  107.33  3.000
 NE8  H142  C14  C5    109.90  3.000
 NE8  H141  C14  C5    109.71  3.000
 NE8  H142  C14  C15   108.99  3.000
 NE8  H141  C14  C15   109.02  3.000
 NE8  C5    C14  C15   111.78  3.000
 NE8  C6    C5   C4    116.96  3.000
 NE8  C6    C5   C14   121.34  3.000
 NE8  C4    C5   C14   121.66  3.000
 NE8  C3    C4   N10   121.80  3.000
 NE8  C3    C4   C5    120.33  3.000
 NE8  N10   C4   C5    117.87  3.000
 NE8  C9    N10  C4    118.56  3.000
 NE8  N8    C9   N23   115.91  3.000
 NE8  N8    C9   N10   123.14  3.000
 NE8  N23   C9   N10   120.91  3.000
 NE8  H232  N23  H231  114.86  3.000
 NE8  H232  N23  C9    119.60  3.000
 NE8  H231  N23  C9    115.90  3.000
 NE8  HN8   N8   C7    116.64  3.000
 NE8  HN8   N8   C9    119.46  3.000
 NE8  C7    N8   C9    123.89  3.000
 NE8  C3    C7   O22   125.32  3.000
 NE8  C3    C7   N8    114.05  3.000
 NE8  O22   C7   N8    120.63  3.000
 NE8  C2    C3   C7    119.02  3.000
 NE8  C2    C3   C4    122.42  3.000
 NE8  C7    C3   C4    118.56  3.000
 NE8  H2    C2   C1    122.52  3.000
 NE8  H2    C2   C3    121.11  3.000
 NE8  C1    C2   C3    116.36  3.000
 NE8  C6    C1   N11   104.61  3.000
 NE8  C6    C1   C2    122.38  3.000
 NE8  N11   C1   C2    133.01  3.000
 NE8  H11   N11  C12   125.90  3.000
 NE8  H11   N11  C1    127.12  3.000
 NE8  C12   N11  C1    106.98  3.000
 NE8  H12   C12  N13   125.02  3.000
 NE8  H12   C12  N11   121.17  3.000
 NE8  N13   C12  N11   113.81  3.000
 NE8  C6    N13  C12   104.87  3.000
 NE8  N13   C6   C1    109.73  3.000
 NE8  N13   C6   C5    128.74  3.000
 NE8  C1    C6   C5    121.53  3.000
 NE8  C21   C16  C17   118.41  3.000
 NE8  C21   C16  C15   120.53  3.000
 NE8  C17   C16  C15   121.02  3.000
 NE8  H17   C17  C18   119.64  3.000
 NE8  H17   C17  C16   119.47  3.000
 NE8  C18   C17  C16   120.89  3.000
 NE8  H18   C18  C19   120.03  3.000
 NE8  H18   C18  C17   119.83  3.000
 NE8  C19   C18  C17   120.14  3.000
 NE8  H19   C19  C20   120.23  3.000
 NE8  H19   C19  C18   120.25  3.000
 NE8  C20   C19  C18   119.52  3.000
 NE8  H20   C20  C21   119.84  3.000
 NE8  H20   C20  C19   120.06  3.000
 NE8  C21   C20  C19   120.09  3.000
 NE8  H21   C21  C20   119.73  3.000
 NE8  H21   C21  C16   119.32  3.000
 NE8  C20   C21  C16   120.95  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
 NE8  CONST_01  C9    N10  C4   C5    180.00   0.0  0
 NE8  CONST_02  C7    C3   C4   C5    180.00   0.0  0
 NE8  CONST_03  C2    C3   C4   C5      0.00   0.0  0
 NE8  CONST_04  C2    C1   C6   C5      0.00   0.0  0
 NE8  CONST_05  N11   C1   C6   C5    180.00   0.0  0
 NE8  CONST_06  C12   N13  C6   C5    180.00   0.0  0
 NE8  CONST_07  C1    C6   C5   C4      0.00   0.0  0
 NE8  CONST_08  N13   C6   C5   C4    180.00   0.0  0
 NE8  CONST_09  N8    C9   N10  C4      0.00   0.0  0
 NE8  CONST_10  N8    C7   C3   C4      0.00   0.0  0
 NE8  CONST_11  C1    C2   C3   C4      0.00   0.0  0
 NE8  CONST_12  C6    C5   C4   N10   180.00   0.0  0
 NE8  CONST_13  C7    C3   C4   N10     0.00   0.0  0
 NE8  CONST_14  C2    C3   C4   N10   180.00   0.0  0
 NE8  CONST_15  C7    N8   C9   N10     0.00   0.0  0
 NE8  CONST_16  C3    C4   N10  C9      0.00   0.0  0
 NE8  CONST_17  C3    C7   N8   C9      0.00   0.0  0
 NE8  CONST_18  C2    C3   C7   N8    180.00   0.0  0
 NE8  CONST_19  C1    C2   C3   C7    180.00   0.0  0
 NE8  CONST_20  C6    C5   C4   C3      0.00   0.0  0
 NE8  CONST_21  N11   C1   C2   C3    180.00   0.0  0
 NE8  CONST_22  C6    C1   C2   C3      0.00   0.0  0
 NE8  CONST_23  C12   N11  C1   C2    180.00   0.0  0
 NE8  CONST_24  N13   C6   C1   C2    180.00   0.0  0
 NE8  CONST_25  N13   C12  N11  C1      0.00   0.0  0
 NE8  CONST_26  C12   N13  C6   C1      0.00   0.0  0
 NE8  CONST_27  N13   C6   C1   N11     0.00   0.0  0
 NE8  CONST_28  C6    N13  C12  N11     0.00   0.0  0
 NE8  CONST_29  C6    C1   N11  C12     0.00   0.0  0
 NE8  CONST_30  C19   C18  C17  C16     0.00   0.0  0
 NE8  CONST_31  C19   C20  C21  C16     0.00   0.0  0
 NE8  CONST_32  C20   C21  C16  C17     0.00   0.0  0
 NE8  CONST_33  C20   C19  C18  C17     0.00   0.0  0
 NE8  CONST_34  C21   C16  C17  C18     0.00   0.0  0
 NE8  CONST_35  C21   C20  C19  C18     0.00   0.0  0
 NE8  CONST_36  C18   C17  C16  C15   180.00   0.0  0
 NE8  CONST_37  C20   C21  C16  C15   180.00   0.0  0
 NE8  CONST_38  N10   C4   C5   C14     0.00   0.0  0
 NE8  CONST_39  C3    C4   C5   C14   180.00   0.0  0
 NE8  CONST_40  C1    C6   C5   C14   180.00   0.0  0
 NE8  CONST_41  N13   C6   C5   C14     0.00   0.0  0
 NE8  CONST_42  N23   C9   N10  C4    180.00   0.0  0
 NE8  CONST_43  O22   C7   C3   C4    180.00   0.0  0
 NE8  CONST_44  O22   C7   N8   C9    180.00   0.0  0
 NE8  CONST_45  C7    N8   C9   N23   180.00   0.0  0
 NE8  CONST_46  C2    C3   C7   O22     0.00   0.0  0
 NE8  CONST_47  H2    C2   C3   C4    180.00   0.0  0
 NE8  CONST_48  HN8   N8   C9   N10   180.00   0.0  0
 NE8  CONST_49  H11   N11  C1   C2      0.00   0.0  0
 NE8  CONST_50  H12   C12  N11  C1    180.00   0.0  0
 NE8  CONST_51  H18   C18  C17  C16   180.00   0.0  0
 NE8  CONST_52  H20   C20  C21  C16   180.00   0.0  0
 NE8  CONST_53  H21   C21  C16  C17   180.00   0.0  0
 NE8  CONST_54  H19   C19  C18  C17   180.00   0.0  0
 NE8  CONST_55  H17   C17  C18  C19   180.00   0.0  0
 NE8  CONST_56  H231  N23  C9   N10     0.00   0.0  0
 NE8  Var_01    C4    C5   C14  C15    83.22  30.0  2
 NE8  Var_02    C17   C16  C15  C14   -89.97  30.0  2
 NE8  Var_03    C16   C15  C14  C5   -177.92  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
 NE8  plan-1  C15   0.020
 NE8  plan-1  C16   0.020
 NE8  plan-1  C17   0.020
 NE8  plan-1  C18   0.020
 NE8  plan-1  C19   0.020
 NE8  plan-1  C20   0.020
 NE8  plan-1  C21   0.020
 NE8  plan-1  H17   0.020
 NE8  plan-1  H18   0.020
 NE8  plan-1  H19   0.020
 NE8  plan-1  H20   0.020
 NE8  plan-1  H21   0.020
 NE8  plan-2  C14   0.020
 NE8  plan-2  C5    0.020
 NE8  plan-2  C4    0.020
 NE8  plan-2  N10   0.020
 NE8  plan-2  C9    0.020
 NE8  plan-2  N23   0.020
 NE8  plan-2  N8    0.020
 NE8  plan-2  C7    0.020
 NE8  plan-2  O22   0.020
 NE8  plan-2  C3    0.020
 NE8  plan-2  C2    0.020
 NE8  plan-2  C1    0.020
 NE8  plan-2  N11   0.020
 NE8  plan-2  C12   0.020
 NE8  plan-2  N13   0.020
 NE8  plan-2  C6    0.020
 NE8  plan-2  HN8   0.020
 NE8  plan-2  H2    0.020
 NE8  plan-2  H11   0.020
 NE8  plan-2  H12   0.020
 NE8  plan-3  C9    0.020
 NE8  plan-3  N23   0.020
 NE8  plan-3  H231  0.020
 NE8  plan-3  H232  0.020

