# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 17 17:59:58 2020
#   Inital geometry file: a 94 line input string
#   Ligand name: 8,9-dimethoxy-1-(1,3-thiazol-5-yl)-5,6-dihydroimidazo[5,1-a]isoquinoline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2CCn3cnc(c4scnc4)c3c2cc1OC
#
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
 0JP  0JP  8,9-dimethoxy-1-(1,3-thiazol-5-yl)-5,6-dihydroimidazo[5,1-a]isoquinoline  ligand  37  22  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0JP
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
 0JP  C17   C  CR16  0  -0.505   0.7556   0.6956   0.2666
 0JP  C2    C  CR16  0  -0.456   3.0653  -0.7513  -0.2187
 0JP  C11   C  CR15  0  -0.079  -2.2092   1.2527  -1.1509
 0JP  C7    C  CR15  0   0.097  -1.8476  -3.1853   0.2147
 0JP  C13   C  CR15  0  -0.220  -4.1689   2.0185  -0.5488
 0JP  C16   C  CR66  0   0.060   0.6706  -0.6757  -0.0030
 0JP  C3    C  CR66  0   0.084   1.8342  -1.4047  -0.2312
 0JP  C18   C  CR6   0   0.326   1.9736   1.3449   0.2685
 0JP  C1    C  CR6   0   0.319   3.1530   0.6100   0.0180
 0JP  C9    C  CR5   0   0.126  -1.9369  -1.0782  -0.1128
 0JP  C15   C  CR56  0   0.356  -0.5951  -1.3940  -0.0039
 0JP  C10   C  CR5   0  -0.367  -2.5909   0.1848  -0.3892
 0JP  C4    C  C     0  -0.541   1.7369  -2.8832  -0.4914
 0JP  C5    C  C     0  -0.292   0.6505  -3.5040   0.3707
 0JP  C22   C  CH3   0  -0.441   0.9940   3.4518   0.7133
 0JP  C21   C  CH3   0  -0.440   5.5089   0.6319  -0.1968
 0JP  N12   N  N     0  -0.353  -3.0997   2.2808  -1.2293
 0JP  N8    N  N     0  -0.453  -2.6952  -2.2065   0.0418
 0JP  N6    N  N     0  -0.479  -0.5748  -2.7503   0.1828
 0JP  O19   O  O2    0  -0.465   2.1445   2.6590   0.5025
 0JP  O20   O  O2    0  -0.461   4.2951   1.3163   0.0437
 0JP  S14   S  S2    0   0.227  -4.1667   0.4945   0.2411
 0JP  H17   H  HCR6  0   0.283  -0.1485   1.2417   0.4923
 0JP  H2    H  HCR6  0   0.282   3.9596  -1.3340  -0.3993
 0JP  H11   H  HCR5  0   0.274  -1.2770   1.3127  -1.6949
 0JP  H7    H  HCR5  0   0.289  -2.0981  -4.2253   0.3586
 0JP  H13   H  HCR5  0   0.302  -5.0185   2.6829  -0.4736
 0JP  H42   H  H     0   0.266   1.5104  -3.0669  -1.5466
 0JP  H41   H  H     0   0.273   2.6858  -3.3753  -0.2782
 0JP  H52   H  H     0   0.280   0.4677  -4.5409   0.0957
 0JP  H51   H  H     0   0.267   0.9334  -3.4751   1.4251
 0JP  H223  H  HCH3  0   0.225   0.3113   3.4150  -0.1406
 0JP  H221  H  HCH3  0   0.230   0.4492   3.1534   1.6129
 0JP  H222  H  HCH3  0   0.264   1.3420   4.4740   0.8382
 0JP  H213  H  HCH3  0   0.263   6.2991   1.3761  -0.1420
 0JP  H212  H  HCH3  0   0.230   5.6981  -0.1386   0.5550
 0JP  H211  H  HCH3  0   0.230   5.5261   0.1693  -1.1870

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
 0JP  C13  S14   aromatic  1.717  0.020  1.717
 0JP  C13  N12   aromatic  1.294  0.020  1.294
 0JP  S14  C10   aromatic  1.725  0.020  1.725
 0JP  N12  C11   aromatic  1.362  0.020  1.362
 0JP  C10  C11   aromatic  1.366  0.020  1.366
 0JP  C10  C9    single    1.449  0.020  1.449
 0JP  N8   C9    aromatic  1.368  0.020  1.368
 0JP  N8   C7    aromatic  1.306  0.020  1.306
 0JP  C9   C15   aromatic  1.383  0.020  1.383
 0JP  C7   N6    aromatic  1.345  0.020  1.345
 0JP  C15  N6    aromatic  1.369  0.020  1.369
 0JP  C15  C16   aromatic  1.455  0.020  1.455
 0JP  C22  O19   single    1.413  0.020  1.413
 0JP  N6   C5    single    1.451  0.020  1.451
 0JP  C17  C16   aromatic  1.400  0.020  1.400
 0JP  C17  C18   aromatic  1.380  0.020  1.380
 0JP  C16  C3    aromatic  1.392  0.020  1.392
 0JP  O19  C18   single    1.346  0.020  1.346
 0JP  C18  C1    aromatic  1.412  0.020  1.412
 0JP  C5   C4    single    1.519  0.020  1.519
 0JP  C3   C4    single    1.504  0.020  1.504
 0JP  C3   C2    aromatic  1.394  0.020  1.394
 0JP  C1   C2    aromatic  1.384  0.020  1.384
 0JP  C1   O20   single    1.343  0.020  1.343
 0JP  O20  C21   single    1.414  0.020  1.414
 0JP  C17  H17   single    0.930  0.020  1.080
 0JP  C2   H2    single    0.930  0.020  1.080
 0JP  C11  H11   single    0.930  0.020  1.080
 0JP  C7   H7    single    0.930  0.020  1.080
 0JP  C13  H13   single    0.930  0.020  1.080
 0JP  C4   H42   single    0.970  0.020  1.090
 0JP  C4   H41   single    0.970  0.020  1.090
 0JP  C5   H52   single    0.970  0.020  1.090
 0JP  C5   H51   single    0.970  0.020  1.090
 0JP  C22  H223  single    0.970  0.020  1.090
 0JP  C22  H221  single    0.970  0.020  1.090
 0JP  C22  H222  single    0.970  0.020  1.090
 0JP  C21  H213  single    0.970  0.020  1.090
 0JP  C21  H212  single    0.970  0.020  1.090
 0JP  C21  H211  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
 0JP  H17   C17  C18   120.04  3.000
 0JP  H17   C17  C16   118.99  3.000
 0JP  C18   C17  C16   120.97  3.000
 0JP  H2    C2   C1    120.36  3.000
 0JP  H2    C2   C3    118.41  3.000
 0JP  C1    C2   C3    121.22  3.000
 0JP  H11   C11  N12   119.53  3.000
 0JP  H11   C11  C10   124.40  3.000
 0JP  N12   C11  C10   116.06  3.000
 0JP  H7    C7   N6    122.29  3.000
 0JP  H7    C7   N8    126.09  3.000
 0JP  N6    C7   N8    111.62  3.000
 0JP  H13   C13  S14   120.97  3.000
 0JP  H13   C13  N12   124.14  3.000
 0JP  S14   C13  N12   114.89  3.000
 0JP  C15   C16  C3    117.93  3.000
 0JP  C3    C16  C17   119.59  3.000
 0JP  C15   C16  C17   122.44  3.000
 0JP  C4    C3   C16   119.28  3.000
 0JP  C4    C3   C2    121.29  3.000
 0JP  C16   C3   C2    119.43  3.000
 0JP  O19   C18  C1    115.66  3.000
 0JP  C1    C18  C17   119.48  3.000
 0JP  O19   C18  C17   124.87  3.000
 0JP  O20   C1   C18   115.67  3.000
 0JP  O20   C1   C2    125.04  3.000
 0JP  C18   C1   C2    119.29  3.000
 0JP  N8    C9   C10   119.36  3.000
 0JP  N8    C9   C15   109.91  3.000
 0JP  C10   C9   C15   130.70  3.000
 0JP  N6    C15  C9    104.55  3.000
 0JP  N6    C15  C16   118.43  3.000
 0JP  C9    C15  C16   136.99  3.000
 0JP  S14   C10  C9    119.94  3.000
 0JP  C9    C10  C11   131.43  3.000
 0JP  S14   C10  C11   108.58  3.000
 0JP  H41   C4   H42   107.04  3.000
 0JP  H41   C4   C5    109.09  3.000
 0JP  H42   C4   C5    109.29  3.000
 0JP  H41   C4   C3    110.70  3.000
 0JP  H42   C4   C3    110.18  3.000
 0JP  C5    C4   C3    110.46  3.000
 0JP  H51   C5   H52   108.22  3.000
 0JP  H51   C5   N6    109.28  3.000
 0JP  H52   C5   N6    108.69  3.000
 0JP  H51   C5   C4    110.59  3.000
 0JP  H52   C5   C4    111.46  3.000
 0JP  N6    C5   C4    108.55  3.000
 0JP  H222  C22  H221  108.76  3.000
 0JP  H222  C22  H223  108.74  3.000
 0JP  H221  C22  H223  108.79  3.000
 0JP  H222  C22  O19   106.51  3.000
 0JP  H221  C22  O19   112.05  3.000
 0JP  H223  C22  O19   111.89  3.000
 0JP  H211  C21  H212  108.78  3.000
 0JP  H211  C21  H213  108.91  3.000
 0JP  H212  C21  H213  108.79  3.000
 0JP  H211  C21  O20   111.86  3.000
 0JP  H212  C21  O20   111.89  3.000
 0JP  H213  C21  O20   106.51  3.000
 0JP  C13   N12  C11   110.90  3.000
 0JP  C9    N8   C7    105.86  3.000
 0JP  C5    N6   C15   123.01  3.000
 0JP  C5    N6   C7    128.90  3.000
 0JP  C15   N6   C7    108.03  3.000
 0JP  C22   O19  C18   118.06  3.000
 0JP  C21   O20  C1    118.18  3.000
 0JP  C10   S14  C13    89.57  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
 0JP  CONST_03  C2    C3   C16  C17    0.00   0.0  0
 0JP  CONST_04  C2    C1   C18  C17    0.00   0.0  0
 0JP  CONST_05  C15   C16  C3   C2   180.00   0.0  0
 0JP  CONST_06  S14   C13  N12  C11    0.00   0.0  0
 0JP  CONST_07  C13   S14  C10  C11    0.00   0.0  0
 0JP  CONST_10  C10   C9   N8   C7   180.00   0.0  0
 0JP  CONST_11  C15   C9   N8   C7     0.00   0.0  0
 0JP  CONST_12  C9    C15  N6   C7     0.00   0.0  0
 0JP  CONST_13  C16   C15  N6   C7   180.00   0.0  0
 0JP  CONST_14  C9    C10  S14  C13  180.00   0.0  0
 0JP  CONST_15  C10   C11  N12  C13    0.00   0.0  0
 0JP  CONST_16  C10   C9   C15  C16    0.00   0.0  0
 0JP  CONST_17  N8    C9   C15  C16  180.00   0.0  0
 0JP  CONST_18  C1    C18  C17  C16    0.00   0.0  0
 0JP  CONST_19  C1    C2   C3   C16    0.00   0.0  0
 0JP  CONST_22  C18   C17  C16  C3     0.00   0.0  0
 0JP  CONST_23  C18   C1   C2   C3     0.00   0.0  0
 0JP  CONST_24  C15   C16  C17  C18  180.00   0.0  0
 0JP  CONST_25  N12   C11  C10  C9   180.00   0.0  0
 0JP  CONST_26  N6    C7   N8   C9     0.00   0.0  0
 0JP  CONST_28  N8    C7   N6   C15    0.00   0.0  0
 0JP  CONST_29  N12   C13  S14  C10    0.00   0.0  0
 0JP  CONST_30  N6    C15  C9   C10  180.00   0.0  0
 0JP  CONST_31  S14   C10  C11  N12    0.00   0.0  0
 0JP  CONST_33  N6    C15  C9   N8     0.00   0.0  0
 0JP  CONST_34  O20   C1   C18  C17  180.00   0.0  0
 0JP  CONST_35  O19   C18  C1   C2   180.00   0.0  0
 0JP  CONST_36  O19   C18  C17  C16  180.00   0.0  0
 0JP  CONST_37  O20   C1   C2   C3   180.00   0.0  0
 0JP  CONST_38  H13   C13  N12  C11  180.00   0.0  0
 0JP  CONST_39  H11   C11  N12  C13  180.00   0.0  0
 0JP  CONST_40  H2    C2   C3   C16  180.00   0.0  0
 0JP  CONST_41  H17   C17  C16  C3   180.00   0.0  0
 0JP  CONST_42  H7    C7   N8   C9   180.00   0.0  0
 0JP  Var_01    C5    C4   C3   C2   142.64  30.0  1
 0JP  Var_02    C4    C5   N6   C7   147.48  30.0  1
 0JP  Var_03    N6    C5   C4   C3    52.17  30.0  1
 0JP  Var_04    H223  C22  O19  C18  -58.87  30.0  3
 0JP  Var_05    H213  C21  O20  C1   179.43  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
 0JP  plan-1  C11  0.020
 0JP  plan-1  C13  0.020
 0JP  plan-1  C9   0.020
 0JP  plan-1  C10  0.020
 0JP  plan-1  N12  0.020
 0JP  plan-1  S14  0.020
 0JP  plan-1  H11  0.020
 0JP  plan-1  H13  0.020
 0JP  plan-2  C7   0.020
 0JP  plan-2  C16  0.020
 0JP  plan-2  C9   0.020
 0JP  plan-2  C15  0.020
 0JP  plan-2  C10  0.020
 0JP  plan-2  C5   0.020
 0JP  plan-2  N8   0.020
 0JP  plan-2  N6   0.020
 0JP  plan-2  H7   0.020
 0JP  plan-3  C17  0.020
 0JP  plan-3  C2   0.020
 0JP  plan-3  C16  0.020
 0JP  plan-3  C3   0.020
 0JP  plan-3  C18  0.020
 0JP  plan-3  C1   0.020
 0JP  plan-3  C15  0.020
 0JP  plan-3  C4   0.020
 0JP  plan-3  O19  0.020
 0JP  plan-3  O20  0.020
 0JP  plan-3  H17  0.020
 0JP  plan-3  H2   0.020

