# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 15:05:10 2020
#   Inital geometry file: a 140 line input string
#   Ligand name: 8-(2-methylpropyl)-6-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)-3,4-dihydroisoquinolin-1(2H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)Cc1cc(cc2CCNC(=O)c12)n3cc(C)c4C(=O)CC(C)(C)Cc34
#
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
 2R6  2R6  8-(2-methylpropyl)-6-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)-3,4-dihydroisoquinolin-1(2H)-one  ligand  58  28  .  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_2R6
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
 2R6  O1   O  O     0  -0.477  -5.1488  -0.8002   0.0933
 2R6  C21  C  C     0   0.487  -4.1253  -1.4384  -0.1243
 2R6  N1   N  NH1   0  -0.636  -4.1675  -2.7613  -0.3613
 2R6  C22  C  CH2   0  -0.277  -3.0122  -3.5966  -0.6050
 2R6  C23  C  CH2   0  -0.527  -2.0284  -2.8298  -1.4605
 2R6  C13  C  CR6   0   0.135  -1.7345  -1.5077  -0.8122
 2R6  C12  C  CR16  0  -0.396  -0.4570  -0.9775  -0.8770
 2R6  C14  C  CR6   0  -0.141  -2.7626  -0.8164  -0.1513
 2R6  C15  C  CR6   0   0.165  -2.4925   0.4195   0.4636
 2R6  C17  C  CH2   0  -0.490  -3.4990   1.2753   1.1852
 2R6  C18  C  CH1   0  -0.225  -4.2981   2.2206   0.2716
 2R6  C20  C  CH3   0  -0.661  -5.3227   2.9807   1.1069
 2R6  C19  C  CH3   0  -0.659  -3.3999   3.1920  -0.4864
 2R6  C16  C  CR16  0  -0.370  -1.1862   0.9018   0.4229
 2R6  C11  C  CR6   0   0.375  -0.1799   0.2202  -0.2390
 2R6  N    N  NR5   0  -0.617   1.1257   0.7593  -0.2603
 2R6  C2   C  CR15  0  -0.123   1.4230   2.0426  -0.6919
 2R6  C3   C  CR5   0   0.393   2.2635   0.1502   0.1507
 2R6  C8   C  CH2   0  -0.477   2.3934  -1.1955   0.7682
 2R6  C7   C  CT    0  -0.135   3.8265  -1.7241   0.5879
 2R6  C10  C  CH3   0  -0.638   4.0692  -2.1168  -0.8710
 2R6  C9   C  CH3   0  -0.642   4.0140  -2.9580   1.4673
 2R6  C6   C  CH2   0  -0.539   4.8274  -0.6411   1.0180
 2R6  C5   C  C     0   0.317   4.6595   0.7021   0.3358
 2R6  O    O  O     0  -0.433   5.6105   1.4451   0.1493
 2R6  C4   C  CR5   0  -0.179   3.3016   1.0458  -0.0243
 2R6  C1   C  CR5   0   0.035   2.7622   2.2551  -0.5720
 2R6  C    C  CH3   0  -0.738   3.4973   3.4987  -0.9393
 2R6  H1   H  HNH1  0   0.401  -5.0772  -3.1950  -0.3222
 2R6  H2   H  HCH2  0   0.242  -2.5405  -3.8997   0.3353
 2R6  H3   H  HCH2  0   0.267  -3.3448  -4.5002  -1.1118
 2R6  H4   H  HCH2  0   0.267  -1.1104  -3.4039  -1.5858
 2R6  H5   H  HCH2  0   0.267  -2.4514  -2.6728  -2.4578
 2R6  H6   H  HCR6  0   0.273   0.3157  -1.4997  -1.4270
 2R6  H7   H  HCH2  0   0.246  -4.1953   0.6623   1.7543
 2R6  H8   H  HCH2  0   0.235  -2.9568   1.8891   1.9121
 2R6  H9   H  HCH1  0   0.232  -4.8346   1.6080  -0.4557
 2R6  H10  H  HCH3  0   0.213  -4.8300   3.6225   1.8423
 2R6  H11  H  HCH3  0   0.227  -5.9481   3.6178   0.4797
 2R6  H12  H  HCH3  0   0.225  -5.9805   2.2986   1.6484
 2R6  H13  H  HCH3  0   0.228  -2.7093   2.6789  -1.1571
 2R6  H14  H  HCH3  0   0.229  -3.9965   3.8743  -1.0943
 2R6  H15  H  HCH3  0   0.211  -2.8033   3.7975   0.2008
 2R6  H16  H  HCR6  0   0.270  -0.9504   1.8283   0.9325
 2R6  H17  H  HCR5  0   0.284   0.6439   2.6851  -1.0713
 2R6  H18  H  HCH2  0   0.269   2.1632  -1.1200   1.8380
 2R6  H19  H  HCH2  0   0.263   1.6833  -1.9140   0.3556
 2R6  H20  H  HCH3  0   0.233   3.9346  -1.2821  -1.5606
 2R6  H21  H  HCH3  0   0.232   5.0870  -2.4897  -1.0011
 2R6  H22  H  HCH3  0   0.231   3.3850  -2.9110  -1.1769
 2R6  H23  H  HCH3  0   0.232   3.3101  -3.7454   1.1894
 2R6  H24  H  HCH3  0   0.233   5.0217  -3.3635   1.3600
 2R6  H25  H  HCH3  0   0.228   3.8554  -2.7256   2.5224
 2R6  H26  H  HCH2  0   0.269   4.7156  -0.4588   2.0951
 2R6  H27  H  HCH2  0   0.256   5.8527  -0.9889   0.8670
 2R6  H28  H  HCH3  0   0.238   4.2635   3.3075  -1.6909
 2R6  H29  H  HCH3  0   0.235   2.8148   4.2472  -1.3405
 2R6  H30  H  HCH3  0   0.237   4.0033   3.9355  -0.0775

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
 2R6  C10  C7   single    1.530  0.020  1.530
 2R6  C20  C18  single    1.525  0.020  1.525
 2R6  O1   C21  double    1.226  0.020  1.226
 2R6  C17  C18  single    1.538  0.020  1.538
 2R6  C17  C15  single    1.505  0.020  1.505
 2R6  C9   C7   single    1.527  0.020  1.527
 2R6  C18  C19  single    1.525  0.020  1.525
 2R6  C7   C8   single    1.538  0.020  1.538
 2R6  C7   C6   single    1.536  0.020  1.536
 2R6  C21  C14  single    1.498  0.020  1.498
 2R6  C21  N1   single    1.345  0.020  1.345
 2R6  C15  C16  aromatic  1.393  0.020  1.393
 2R6  C15  C14  aromatic  1.407  0.020  1.407
 2R6  C16  C11  aromatic  1.384  0.020  1.384
 2R6  C14  C13  aromatic  1.404  0.020  1.404
 2R6  C8   C3   single    1.486  0.020  1.486
 2R6  N1   C22  single    1.446  0.020  1.446
 2R6  C6   C5   single    1.516  0.020  1.516
 2R6  C5   O    double    1.221  0.020  1.221
 2R6  C5   C4   single    1.446  0.020  1.446
 2R6  C3   C4   aromatic  1.382  0.020  1.382
 2R6  C3   N    aromatic  1.354  0.020  1.354
 2R6  C11  N    single    1.413  0.020  1.413
 2R6  C11  C12  aromatic  1.385  0.020  1.385
 2R6  C13  C12  aromatic  1.385  0.020  1.385
 2R6  C13  C23  single    1.502  0.020  1.502
 2R6  C4   C1   aromatic  1.433  0.020  1.433
 2R6  N    C2   aromatic  1.386  0.020  1.386
 2R6  C23  C22  single    1.512  0.020  1.512
 2R6  C1   C2   aromatic  1.361  0.020  1.361
 2R6  C1   C    single    1.491  0.020  1.491
 2R6  N1   H1   single    0.860  0.020  1.020
 2R6  C22  H2   single    0.970  0.020  1.090
 2R6  C22  H3   single    0.970  0.020  1.090
 2R6  C23  H4   single    0.970  0.020  1.090
 2R6  C23  H5   single    0.970  0.020  1.090
 2R6  C12  H6   single    0.930  0.020  1.080
 2R6  C17  H7   single    0.970  0.020  1.090
 2R6  C17  H8   single    0.970  0.020  1.090
 2R6  C18  H9   single    0.970  0.020  1.090
 2R6  C20  H10  single    0.970  0.020  1.090
 2R6  C20  H11  single    0.970  0.020  1.090
 2R6  C20  H12  single    0.970  0.020  1.090
 2R6  C19  H13  single    0.970  0.020  1.090
 2R6  C19  H14  single    0.970  0.020  1.090
 2R6  C19  H15  single    0.970  0.020  1.090
 2R6  C16  H16  single    0.930  0.020  1.080
 2R6  C2   H17  single    0.930  0.020  1.080
 2R6  C8   H18  single    0.970  0.020  1.090
 2R6  C8   H19  single    0.970  0.020  1.090
 2R6  C10  H20  single    0.970  0.020  1.090
 2R6  C10  H21  single    0.970  0.020  1.090
 2R6  C10  H22  single    0.970  0.020  1.090
 2R6  C9   H23  single    0.970  0.020  1.090
 2R6  C9   H24  single    0.970  0.020  1.090
 2R6  C9   H25  single    0.970  0.020  1.090
 2R6  C6   H26  single    0.970  0.020  1.090
 2R6  C6   H27  single    0.970  0.020  1.090
 2R6  C    H28  single    0.970  0.020  1.090
 2R6  C    H29  single    0.970  0.020  1.090
 2R6  C    H30  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
 2R6  C14  C21  N1   115.71  3.000
 2R6  N1   C21  O1   121.16  3.000
 2R6  C14  C21  O1   123.13  3.000
 2R6  H1   N1   C22  118.60  3.000
 2R6  H1   N1   C21  116.39  3.000
 2R6  C22  N1   C21  124.95  3.000
 2R6  H3   C22  H2   107.57  3.000
 2R6  H3   C22  C23  110.88  3.000
 2R6  H2   C22  C23  110.24  3.000
 2R6  H3   C22  N1   108.29  3.000
 2R6  H2   C22  N1   111.06  3.000
 2R6  C23  C22  N1   108.79  3.000
 2R6  H5   C23  H4   107.23  3.000
 2R6  H5   C23  C13  110.04  3.000
 2R6  H4   C23  C13  110.40  3.000
 2R6  H5   C23  C22  109.67  3.000
 2R6  H4   C23  C22  110.23  3.000
 2R6  C13  C23  C22  109.24  3.000
 2R6  C14  C13  C12  120.60  3.000
 2R6  C12  C13  C23  119.84  3.000
 2R6  C14  C13  C23  119.57  3.000
 2R6  H6   C12  C11  120.55  3.000
 2R6  H6   C12  C13  119.84  3.000
 2R6  C11  C12  C13  119.61  3.000
 2R6  C15  C14  C13  119.85  3.000
 2R6  C13  C14  C21  118.03  3.000
 2R6  C15  C14  C21  122.11  3.000
 2R6  C16  C15  C17  116.37  3.000
 2R6  C16  C15  C14  118.13  3.000
 2R6  C17  C15  C14  125.50  3.000
 2R6  H8   C17  H7   106.58  3.000
 2R6  H8   C17  C18  107.88  3.000
 2R6  H7   C17  C18  108.92  3.000
 2R6  H8   C17  C15  107.81  3.000
 2R6  H7   C17  C15  110.99  3.000
 2R6  C18  C17  C15  114.32  3.000
 2R6  H9   C18  C19  108.41  3.000
 2R6  H9   C18  C20  108.32  3.000
 2R6  C19  C18  C20  110.52  3.000
 2R6  H9   C18  C17  107.83  3.000
 2R6  C19  C18  C17  112.38  3.000
 2R6  C20  C18  C17  109.26  3.000
 2R6  H12  C20  H11  107.74  3.000
 2R6  H12  C20  H10  107.74  3.000
 2R6  H11  C20  H10  107.59  3.000
 2R6  H12  C20  C18  111.42  3.000
 2R6  H11  C20  C18  111.18  3.000
 2R6  H10  C20  C18  111.00  3.000
 2R6  H15  C19  H14  107.59  3.000
 2R6  H15  C19  H13  107.55  3.000
 2R6  H14  C19  H13  107.31  3.000
 2R6  H15  C19  C18  111.22  3.000
 2R6  H14  C19  C18  110.68  3.000
 2R6  H13  C19  C18  112.26  3.000
 2R6  H16  C16  C11  119.20  3.000
 2R6  H16  C16  C15  119.11  3.000
 2R6  C11  C16  C15  121.69  3.000
 2R6  N    C11  C16  119.42  3.000
 2R6  N    C11  C12  120.53  3.000
 2R6  C16  C11  C12  120.05  3.000
 2R6  C3   N    C2   109.30  3.000
 2R6  C2   N    C11  123.80  3.000
 2R6  C3   N    C11  126.88  3.000
 2R6  H17  C2   C1   130.43  3.000
 2R6  H17  C2   N    120.39  3.000
 2R6  C1   C2   N    109.16  3.000
 2R6  C4   C3   C8   125.00  3.000
 2R6  C4   C3   N    107.53  3.000
 2R6  C8   C3   N    127.35  3.000
 2R6  H19  C8   H18  106.10  3.000
 2R6  H19  C8   C7   109.61  3.000
 2R6  H18  C8   C7   109.49  3.000
 2R6  H19  C8   C3   112.47  3.000
 2R6  H18  C8   C3   108.94  3.000
 2R6  C7   C8   C3   110.12  3.000
 2R6  C6   C7   C9   109.18  3.000
 2R6  C6   C7   C10  110.16  3.000
 2R6  C9   C7   C10  108.80  3.000
 2R6  C6   C7   C8   109.39  3.000
 2R6  C9   C7   C8   108.94  3.000
 2R6  C10  C7   C8   110.35  3.000
 2R6  H22  C10  H21  107.60  3.000
 2R6  H22  C10  H20  107.58  3.000
 2R6  H21  C10  H20  107.52  3.000
 2R6  H22  C10  C7   110.75  3.000
 2R6  H21  C10  C7   110.43  3.000
 2R6  H20  C10  C7   112.74  3.000
 2R6  H25  C9   H24  107.95  3.000
 2R6  H25  C9   H23  107.80  3.000
 2R6  H24  C9   H23  107.59  3.000
 2R6  H25  C9   C7   111.51  3.000
 2R6  H24  C9   C7   110.91  3.000
 2R6  H23  C9   C7   110.91  3.000
 2R6  H27  C6   H26  106.49  3.000
 2R6  H27  C6   C5   108.88  3.000
 2R6  H26  C6   C5   106.44  3.000
 2R6  H27  C6   C7   110.37  3.000
 2R6  H26  C6   C7   108.98  3.000
 2R6  C5   C6   C7   115.25  3.000
 2R6  C4   C5   O    123.27  3.000
 2R6  C4   C5   C6   115.26  3.000
 2R6  O    C5   C6   121.44  3.000
 2R6  C1   C4   C5   130.48  3.000
 2R6  C1   C4   C3   108.21  3.000
 2R6  C5   C4   C3   121.31  3.000
 2R6  C    C1   C4   127.78  3.000
 2R6  C    C1   C2   126.43  3.000
 2R6  C4   C1   C2   105.80  3.000
 2R6  H30  C    H29  107.84  3.000
 2R6  H30  C    H28  106.80  3.000
 2R6  H29  C    H28  107.87  3.000
 2R6  H30  C    C1   111.61  3.000
 2R6  H29  C    C1   110.79  3.000
 2R6  H28  C    C1   111.72  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
 2R6  CONST_01  C16  C15  C14  C13     0.00   0.0  0
 2R6  CONST_02  C16  C11  C12  C13     0.00   0.0  0
 2R6  CONST_03  N    C11  C12  C13   180.00   0.0  0
 2R6  CONST_04  C15  C16  C11  C12     0.00   0.0  0
 2R6  CONST_07  C15  C14  C13  C12     0.00   0.0  0
 2R6  CONST_08  C11  C16  C15  C14     0.00   0.0  0
 2R6  CONST_09  C11  C12  C13  C14     0.00   0.0  0
 2R6  CONST_10  N    C11  C16  C15   180.00   0.0  0
 2R6  CONST_13  C4   C3   N    C11   180.00   0.0  0
 2R6  CONST_14  C1   C2   N    C11   180.00   0.0  0
 2R6  CONST_15  C1   C4   C3   N       0.00   0.0  0
 2R6  CONST_16  C4   C1   C2   N       0.00   0.0  0
 2R6  CONST_17  C4   C3   N    C2      0.00   0.0  0
 2R6  CONST_18  C3   C4   C1   C2      0.00   0.0  0
 2R6  CONST_19  C1   C2   N    C3      0.00   0.0  0
 2R6  CONST_20  C8   C3   N    C11     0.00   0.0  0
 2R6  CONST_21  C14  C21  N1   C22     0.00   0.0  0
 2R6  CONST_22  C17  C15  C14  C21     0.00   0.0  0
 2R6  CONST_23  C17  C15  C14  C13   180.00   0.0  0
 2R6  CONST_24  C11  C16  C15  C17   180.00   0.0  0
 2R6  CONST_25  C    C1   C2   N     180.00   0.0  0
 2R6  CONST_26  C    C1   C4   C3    180.00   0.0  0
 2R6  CONST_27  C    C1   C4   C5      0.00   0.0  0
 2R6  CONST_28  C22  N1   C21  O1    180.00   0.0  0
 2R6  CONST_29  H6   C12  C13  C23     0.00   0.0  0
 2R6  CONST_30  H16  C16  C11  C12   180.00   0.0  0
 2R6  CONST_31  H17  C2   N    C11     0.00   0.0  0
 2R6  CONST_32  H1   N1   C21  C14   180.00   0.0  0
 2R6  Var_01    C23  C22  N1   C21   -38.89  30.0  1
 2R6  Var_02    C15  C14  C21  N1   -159.95  30.0  1
 2R6  Var_03    C13  C23  C22  N1     53.55  30.0  1
 2R6  Var_04    C14  C13  C23  C22   -37.05  30.0  1
 2R6  Var_05    C7   C8   C3   N     158.20  30.0  1
 2R6  Var_06    C6   C7   C8   C3     49.16  30.0  1
 2R6  Var_07    C6   C5   C4   C3     -5.09  30.0  1
 2R6  Var_08    C5   C6   C7   C8    -54.41  30.0  1
 2R6  Var_09    C4   C5   C6   C7     31.71  30.0  1
 2R6  Var_10    C18  C17  C15  C14   -85.47  30.0  2
 2R6  Var_11    H28  C    C1   C2   -120.87  30.0  2
 2R6  Var_12    H20  C10  C7   C8     59.54  30.0  3
 2R6  Var_13    H23  C9   C7   C8     60.22  30.0  3
 2R6  Var_14    C20  C18  C17  C15   177.37  30.0  3
 2R6  Var_15    H10  C20  C18  C17    63.66  30.0  3
 2R6  Var_16    H13  C19  C18  C17    62.37  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
 2R6  plan-1  C11  0.020
 2R6  plan-1  N    0.020
 2R6  plan-1  C2   0.020
 2R6  plan-1  C3   0.020
 2R6  plan-1  C8   0.020
 2R6  plan-1  C5   0.020
 2R6  plan-1  C4   0.020
 2R6  plan-1  C1   0.020
 2R6  plan-1  C    0.020
 2R6  plan-1  H17  0.020
 2R6  plan-2  C21  0.020
 2R6  plan-2  C23  0.020
 2R6  plan-2  C13  0.020
 2R6  plan-2  C12  0.020
 2R6  plan-2  C14  0.020
 2R6  plan-2  C15  0.020
 2R6  plan-2  C17  0.020
 2R6  plan-2  C16  0.020
 2R6  plan-2  C11  0.020
 2R6  plan-2  N    0.020
 2R6  plan-2  H6   0.020
 2R6  plan-2  H16  0.020
 2R6  plan-3  C6   0.020
 2R6  plan-3  C5   0.020
 2R6  plan-3  O    0.020
 2R6  plan-3  C4   0.020
 2R6  plan-4  O1   0.020
 2R6  plan-4  C21  0.020
 2R6  plan-4  N1   0.020
 2R6  plan-4  C22  0.020
 2R6  plan-4  C14  0.020
 2R6  plan-4  H1   0.020

