# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 17:13:00 2020
#   Inital geometry file: a 132 line input string
#   Ligand name: 5,8-dichloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1=CC(=C(CN2CCc3c(Cl)cc(c(Cl)c3C2=O)c4c(C)onc4C)C(=O)N1)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
 CJG  CJG  5,8-dichloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one  ligand  51  30  .  2022-03-15  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CJG
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
 CJG  C4    C   CR6   0  -0.082  -1.3949  -1.8475   0.9127
 CJG  C5    C   CR6   0   0.160  -0.3352  -1.1815   0.3128
 CJG  C6    C   CR6   0   0.011  -0.5859   0.0276  -0.3497
 CJG  C7    C   C     0   0.570   0.5850   0.8637  -0.8010
 CJG  C10   C   CH2   0  -0.499   1.0648  -1.7145   0.3083
 CJG  C13   C   CR6   0   0.047   5.2441  -0.0316  -0.8366
 CJG  C15   C   CR6   0   0.251   6.0946  -0.0240   1.4183
 CJG  C17   C   CR6   0   0.447   3.8631   0.8605   0.9743
 CJG  C20   C   CH3   0  -0.782   5.4931  -0.3829  -2.2760
 CJG  C24   C   CR5   0   0.244  -4.9613   1.3994   0.5794
 CJG  C1    C   CR6   0  -0.063  -1.9016   0.4797  -0.4794
 CJG  C2    C   CR6   0  -0.054  -2.9631  -0.2064   0.1144
 CJG  C3    C   CR16  0  -0.183  -2.6861  -1.3630   0.8313
 CJG  N8    N   NT    0  -0.438   1.7244   0.1836  -1.0513
 CJG  C9    C   CH2   0  -0.331   1.7591  -1.2604  -0.9585
 CJG  C11   C   CH2   0  -0.395   2.9508   0.9003  -1.3558
 CJG  C12   C   CR6   0  -0.120   4.0724   0.5449  -0.4218
 CJG  C14   C   CR16  0  -0.316   6.2709  -0.3168   0.1043
 CJG  N16   N   NR16  0  -0.574   4.9244   0.5372   1.8056
 CJG  C19   C   CH3   0  -0.711   7.1118  -0.2713   2.4797
 CJG  O21   O   O     0  -0.574   0.4886   2.0714  -0.8855
 CJG  CL22  CL  CL    0  -0.151  -1.1222  -3.3112   1.7947
 CJG  C23   C   CR5   0  -0.184  -4.3529   0.2444   0.0040
 CJG  N25   N   N     0  -0.145  -6.2309   1.4336   0.3080
 CJG  O26   O   O     0  -0.147  -6.4956   0.3280  -0.4463
 CJG  C27   C   CR5   0   0.279  -5.3817  -0.3808  -0.6213
 CJG  CL30  CL  CL    0  -0.046  -2.2998   1.8434  -1.4535
 CJG  H1    H   HCH2  0   0.292   1.6089  -1.3592   1.1884
 CJG  H2    H   HCH2  0   0.289   1.0627  -2.8030   0.3506
 CJG  H3    H   HCH3  0   0.287   6.4764  -0.8290  -2.4075
 CJG  H4    H   HCH3  0   0.253   4.7572  -1.0984  -2.6459
 CJG  H5    H   HCH3  0   0.211   5.4413   0.4944  -2.9203
 CJG  H6    H   HCH3  0   0.233  -6.1065  -2.3649  -0.9359
 CJG  H7    H   HCH3  0   0.280  -5.8625  -1.4351  -2.4119
 CJG  H8    H   HCH3  0   0.276  -4.4715  -2.0633  -1.5255
 CJG  H9    H   HCR6  0   0.310  -3.4948  -1.8877   1.3211
 CJG  H10   H   HCH2  0   0.267   2.7973  -1.5881  -0.9463
 CJG  H11   H   HCH2  0   0.252   1.2844  -1.7198  -1.8320
 CJG  H12   H   HCH2  0   0.268   3.2381   0.6954  -2.3892
 CJG  H13   H   HCH2  0   0.278   2.7302   1.9649  -1.2934
 CJG  H14   H   HCR6  0   0.258   7.1981  -0.7643  -0.2228
 CJG  H15   H   HNR6  0   0.389   4.7864   0.7554   2.7827
 CJG  H16   H   HCH3  0   0.279   7.4300   0.6653   2.9410
 CJG  H17   H   HCH3  0   0.253   6.7115  -0.9090   3.2698
 CJG  H18   H   HCH3  0   0.261   7.9907  -0.7592   2.0661
 CJG  H19   H   HCH3  0   0.253  -3.6713   2.0017   2.1631
 CJG  H20   H   HCH3  0   0.223  -3.6923   3.1000   0.7931
 CJG  H21   H   HCH3  0   0.238  -5.0622   3.0646   1.9070
 CJG  O18   O   O     0  -0.404   2.8567   1.3710   1.4444
 CJG  C29   C   CH3   0  -0.748  -4.3157   2.4508   1.4077
 CJG  C28   C   CH3   0  -0.710  -5.4621  -1.6271  -1.4159

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
 CJG  O18   C17   double    1.222  0.020  1.222
 CJG  C10   C9    single    1.514  0.020  1.514
 CJG  C10   C5    single    1.498  0.020  1.498
 CJG  CL22  C4    single    1.731  0.020  1.731
 CJG  C9    N8    single    1.447  0.020  1.447
 CJG  C17   N16   single    1.386  0.020  1.386
 CJG  C17   C12   single    1.447  0.020  1.447
 CJG  C5    C4    aromatic  1.388  0.020  1.388
 CJG  C5    C6    aromatic  1.401  0.020  1.401
 CJG  C11   N8    single    1.453  0.020  1.453
 CJG  C11   C12   single    1.502  0.020  1.502
 CJG  C4    C3    aromatic  1.382  0.020  1.382
 CJG  N8    C7    single    1.350  0.020  1.350
 CJG  N16   C15   single    1.354  0.020  1.354
 CJG  C12   C13   double    1.370  0.020  1.370
 CJG  C7    C6    single    1.508  0.020  1.508
 CJG  C7    O21   double    1.215  0.020  1.215
 CJG  C6    C1    aromatic  1.397  0.020  1.397
 CJG  C3    C2    aromatic  1.389  0.020  1.389
 CJG  C15   C19   single    1.491  0.020  1.491
 CJG  C15   C14   double    1.358  0.020  1.358
 CJG  C13   C14   single    1.422  0.020  1.422
 CJG  C13   C20   single    1.502  0.020  1.502
 CJG  C1    C2    aromatic  1.396  0.020  1.396
 CJG  C1    CL30  single    1.723  0.020  1.723
 CJG  C2    C23   single    1.465  0.020  1.465
 CJG  C29   C24   single    1.486  0.020  1.486
 CJG  C23   C24   aromatic  1.427  0.020  1.427
 CJG  C23   C27   aromatic  1.357  0.020  1.357
 CJG  C24   N25   aromatic  1.299  0.020  1.299
 CJG  C27   C28   single    1.480  0.020  1.480
 CJG  C27   O26   aromatic  1.332  0.020  1.332
 CJG  N25   O26   aromatic  1.364  0.020  1.364
 CJG  C10   H1    single    0.970  0.020  1.090
 CJG  C10   H2    single    0.970  0.020  1.090
 CJG  C20   H3    single    0.970  0.020  1.090
 CJG  C20   H4    single    0.970  0.020  1.090
 CJG  C20   H5    single    0.970  0.020  1.090
 CJG  C28   H6    single    0.970  0.020  1.090
 CJG  C28   H7    single    0.970  0.020  1.090
 CJG  C28   H8    single    0.970  0.020  1.090
 CJG  C3    H9    single    0.930  0.020  1.080
 CJG  C9    H10   single    0.970  0.020  1.090
 CJG  C9    H11   single    0.970  0.020  1.090
 CJG  C11   H12   single    0.970  0.020  1.090
 CJG  C11   H13   single    0.970  0.020  1.090
 CJG  C14   H14   single    0.930  0.020  1.080
 CJG  N16   H15   single    0.860  0.020  1.020
 CJG  C19   H16   single    0.970  0.020  1.090
 CJG  C19   H17   single    0.970  0.020  1.090
 CJG  C19   H18   single    0.970  0.020  1.090
 CJG  C29   H19   single    0.970  0.020  1.090
 CJG  C29   H20   single    0.970  0.020  1.090
 CJG  C29   H21   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
 CJG  CL22  C4   C3   118.29  3.000
 CJG  C3    C4   C5   121.32  3.000
 CJG  CL22  C4   C5   120.39  3.000
 CJG  C10   C5   C6   118.22  3.000
 CJG  C6    C5   C4   118.80  3.000
 CJG  C10   C5   C4   122.96  3.000
 CJG  C1    C6   C7   121.60  3.000
 CJG  C1    C6   C5   119.44  3.000
 CJG  C7    C6   C5   118.75  3.000
 CJG  O21   C7   N8   123.70  3.000
 CJG  O21   C7   C6   120.70  3.000
 CJG  N8    C7   C6   115.56  3.000
 CJG  H2    C10  H1   107.11  3.000
 CJG  H2    C10  C9   109.45  3.000
 CJG  H1    C10  C9   110.34  3.000
 CJG  H2    C10  C5   110.71  3.000
 CJG  H1    C10  C5   110.29  3.000
 CJG  C9    C10  C5   108.92  3.000
 CJG  C14   C13  C12  120.11  3.000
 CJG  C14   C13  C20  117.87  3.000
 CJG  C12   C13  C20  122.02  3.000
 CJG  C19   C15  N16  117.04  3.000
 CJG  C19   C15  C14  124.38  3.000
 CJG  N16   C15  C14  118.57  3.000
 CJG  O18   C17  N16  119.81  3.000
 CJG  N16   C17  C12  114.65  3.000
 CJG  O18   C17  C12  125.54  3.000
 CJG  H5    C20  H4   107.18  3.000
 CJG  H5    C20  H3   107.55  3.000
 CJG  H4    C20  H3   107.45  3.000
 CJG  H5    C20  C13  111.74  3.000
 CJG  H4    C20  C13  111.49  3.000
 CJG  H3    C20  C13  111.20  3.000
 CJG  C29   C24  N25  121.50  3.000
 CJG  N25   C24  C23  110.73  3.000
 CJG  C29   C24  C23  127.76  3.000
 CJG  CL30  C1   C2   116.98  3.000
 CJG  CL30  C1   C6   121.76  3.000
 CJG  C2    C1   C6   121.15  3.000
 CJG  C23   C2   C3   118.97  3.000
 CJG  C23   C2   C1   122.53  3.000
 CJG  C3    C2   C1   118.49  3.000
 CJG  H9    C3   C2   119.26  3.000
 CJG  H9    C3   C4   120.14  3.000
 CJG  C2    C3   C4   120.59  3.000
 CJG  C11   N8   C9   119.03  3.000
 CJG  C11   N8   C7   120.18  3.000
 CJG  C9    N8   C7   120.72  3.000
 CJG  H11   C9   H10  107.22  3.000
 CJG  H11   C9   N8   110.91  3.000
 CJG  H10   C9   N8   108.90  3.000
 CJG  H11   C9   C10  110.04  3.000
 CJG  H10   C9   C10  109.73  3.000
 CJG  N8    C9   C10  109.98  3.000
 CJG  H13   C11  H12  106.91  3.000
 CJG  H13   C11  C12  110.30  3.000
 CJG  H12   C11  C12  110.34  3.000
 CJG  H13   C11  N8   107.41  3.000
 CJG  H12   C11  N8   109.14  3.000
 CJG  C12   C11  N8   112.54  3.000
 CJG  C11   C12  C17  116.13  3.000
 CJG  C11   C12  C13  123.36  3.000
 CJG  C17   C12  C13  120.51  3.000
 CJG  H14   C14  C15  119.59  3.000
 CJG  H14   C14  C13  120.17  3.000
 CJG  C15   C14  C13  120.24  3.000
 CJG  H15   N16  C17  115.14  3.000
 CJG  H15   N16  C15  118.94  3.000
 CJG  C17   N16  C15  125.92  3.000
 CJG  H18   C19  H17  108.05  3.000
 CJG  H18   C19  H16  108.07  3.000
 CJG  H17   C19  H16  107.59  3.000
 CJG  H18   C19  C15  110.81  3.000
 CJG  H17   C19  C15  111.23  3.000
 CJG  H16   C19  C15  110.95  3.000
 CJG  C27   C23  C2   127.75  3.000
 CJG  C27   C23  C24  103.63  3.000
 CJG  C2    C23  C24  128.55  3.000
 CJG  O26   N25  C24  106.49  3.000
 CJG  C27   O26  N25  109.98  3.000
 CJG  O26   C27  C23  109.17  3.000
 CJG  O26   C27  C28  118.24  3.000
 CJG  C23   C27  C28  132.58  3.000
 CJG  H21   C29  H20  108.39  3.000
 CJG  H21   C29  H19  108.67  3.000
 CJG  H20   C29  H19  107.34  3.000
 CJG  H21   C29  C24  110.91  3.000
 CJG  H20   C29  C24  110.83  3.000
 CJG  H19   C29  C24  110.59  3.000
 CJG  H8    C28  H7   108.23  3.000
 CJG  H8    C28  H6   108.12  3.000
 CJG  H7    C28  H6   107.70  3.000
 CJG  H8    C28  C27  110.01  3.000
 CJG  H7    C28  C27  111.22  3.000
 CJG  H6    C28  C27  111.43  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
 CJG  CONST_01  C1    C6   C5   C4     0.00   0.0  0
 CJG  CONST_02  C1    C2   C3   C4     0.00   0.0  0
 CJG  CONST_03  C23   C2   C3   C4   180.00   0.0  0
 CJG  CONST_04  C2    C3   C4   C5     0.00   0.0  0
 CJG  CONST_05  C2    C1   C6   C5     0.00   0.0  0
 CJG  CONST_06  C3    C4   C5   C6     0.00   0.0  0
 CJG  CONST_07  C3    C2   C1   C6     0.00   0.0  0
 CJG  CONST_08  C23   C2   C1   C6   180.00   0.0  0
 CJG  CONST_11  O26   C27  C23  C24    0.00   0.0  0
 CJG  CONST_12  C27   O26  N25  C24    0.00   0.0  0
 CJG  CONST_14  N25   C24  C23  C2   180.00   0.0  0
 CJG  CONST_15  O26   C27  C23  C2   180.00   0.0  0
 CJG  CONST_17  O26   N25  C24  C23    0.00   0.0  0
 CJG  CONST_18  N25   O26  C27  C23    0.00   0.0  0
 CJG  CONST_19  C27   C23  C24  N25    0.00   0.0  0
 CJG  CONST_20  C9    N8   C7   C6     0.00   0.0  0
 CJG  CONST_21  C12   C17  N16  C15    0.00   0.0  0
 CJG  CONST_22  CL30  C1   C6   C5   180.00   0.0  0
 CJG  CONST_23  CL22  C4   C5   C6   180.00   0.0  0
 CJG  CONST_24  CL30  C1   C6   C7     0.00   0.0  0
 CJG  CONST_25  CL22  C4   C5   C10    0.00   0.0  0
 CJG  CONST_26  C28   C27  C23  C24  180.00   0.0  0
 CJG  CONST_27  C2    C23  C27  C28    0.00   0.0  0
 CJG  CONST_28  N25   O26  C27  C28  180.00   0.0  0
 CJG  CONST_29  CL22  C4   C3   C2   180.00   0.0  0
 CJG  CONST_30  C29   C24  C23  C2     0.00   0.0  0
 CJG  CONST_31  CL30  C1   C2   C3   180.00   0.0  0
 CJG  CONST_32  CL30  C1   C2   C23    0.00   0.0  0
 CJG  CONST_33  C29   C24  N25  O26  180.00   0.0  0
 CJG  CONST_34  C29   C24  C23  C27  180.00   0.0  0
 CJG  CONST_35  C11   N8   C7   C6   180.00   0.0  0
 CJG  CONST_36  O18   C17  N16  C15  180.00   0.0  0
 CJG  CONST_37  O21   C7   N8   C9   180.00   0.0  0
 CJG  CONST_38  H9    C3   C4   C5   180.00   0.0  0
 CJG  CONST_39  H15   N16  C17  C12  180.00   0.0  0
 CJG  CONST_40  O21   C7   N8   C11    0.00   0.0  0
 CJG  Var_01    C9    C10  C5   C4   148.83  30.0  1
 CJG  Var_02    N8    C9   C10  C5    56.70  30.0  1
 CJG  Var_03    N8    C7   C6   C5    26.88  30.0  1
 CJG  Var_04    C10   C9   N8   C7   -45.58  30.0  1
 CJG  Var_05    C12   C11  N8   C7   123.55  30.0  3
 CJG  Var_06    N8    C11  C12  C13  118.41  30.0  1
 CJG  Var_07    H3    C20  C13  C12  179.94  30.0  3
 CJG  Var_08    H16   C19  C15  C14  117.37  30.0  3
 CJG  Var_09    H19   C29  C24  C23  -45.19  30.0  2
 CJG  Var_10    H6    C28  C27  C23  116.86  30.0  2

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
 CJG  plan-1  C24   0.020
 CJG  plan-1  C2    0.020
 CJG  plan-1  C23   0.020
 CJG  plan-1  N25   0.020
 CJG  plan-1  O26   0.020
 CJG  plan-1  C27   0.020
 CJG  plan-1  C29   0.020
 CJG  plan-1  C28   0.020
 CJG  plan-2  C13   0.020
 CJG  plan-2  C15   0.020
 CJG  plan-2  C17   0.020
 CJG  plan-2  C20   0.020
 CJG  plan-2  C11   0.020
 CJG  plan-2  C12   0.020
 CJG  plan-2  C14   0.020
 CJG  plan-2  N16   0.020
 CJG  plan-2  C19   0.020
 CJG  plan-2  H14   0.020
 CJG  plan-2  H15   0.020
 CJG  plan-2  O18   0.020
 CJG  plan-3  C4    0.020
 CJG  plan-3  C5    0.020
 CJG  plan-3  C6    0.020
 CJG  plan-3  C7    0.020
 CJG  plan-3  C10   0.020
 CJG  plan-3  C1    0.020
 CJG  plan-3  C2    0.020
 CJG  plan-3  C3    0.020
 CJG  plan-3  CL22  0.020
 CJG  plan-3  C23   0.020
 CJG  plan-3  CL30  0.020
 CJG  plan-3  H9    0.020
 CJG  plan-4  C6    0.020
 CJG  plan-4  C7    0.020
 CJG  plan-4  N8    0.020
 CJG  plan-4  C9    0.020
 CJG  plan-4  C11   0.020
 CJG  plan-4  O21   0.020

