# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 14:14:12 2020
#   Inital geometry file: a 142 line input string
#   Ligand name: 8-cyclopentyl-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: Cc1cn(c2CC(C)(C)CC(=O)c12)c3cc4CCNC(=O)c4c(c3)C5CCCC5
#
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
 2QA  2QA  8-cyclopentyl-6-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)-3,4-dihydroisoquinolin-1(2H)-one  ligand  59  29  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_2QA
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
 2QA  C1   C  CR5   0   0.038   2.8100   2.0555  -1.0835
 2QA  C2   C  CR15  0  -0.129   1.4778   1.7962  -1.1971
 2QA  C3   C  CR5   0   0.394   2.3042   0.1672   0.0893
 2QA  C4   C  CR5   0  -0.179   3.3410   1.0145  -0.2545
 2QA  C5   C  C     0   0.317   4.6905   0.7719   0.2034
 2QA  C6   C  CH2   0  -0.540   4.8538  -0.3984   1.1540
 2QA  C22  C  C     0   0.485  -4.0529  -1.5767  -0.4918
 2QA  N1   N  NH1   0  -0.633  -4.1070  -2.9188  -0.5110
 2QA  C23  C  CH2   0  -0.278  -2.9466  -3.7827  -0.4715
 2QA  C24  C  CH2   0  -0.526  -1.8479  -3.1613  -1.3077
 2QA  C13  C  CR6   0   0.133  -1.6011  -1.7567  -0.8388
 2QA  C12  C  CR16  0  -0.389  -0.3261  -1.2213  -0.8821
 2QA  C14  C  CR6   0  -0.148  -2.6803  -0.9879  -0.3708
 2QA  C15  C  CR6   0   0.172  -2.4623   0.3081   0.1247
 2QA  C17  C  CH1   0  -0.307  -3.5352   1.1961   0.7088
 2QA  C21  C  CH2   0  -0.434  -4.0024   2.2657  -0.3125
 2QA  C20  C  CH2   0  -0.448  -4.2194   3.5352   0.5071
 2QA  C19  C  CH2   0  -0.441  -3.0975   3.4751   1.5380
 2QA  C18  C  CH2   0  -0.465  -3.0945   2.0058   1.9607
 2QA  C16  C  CR16  0  -0.363  -1.1638   0.8140   0.0796
 2QA  C11  C  CR6   0   0.367  -0.1138   0.0710  -0.4278
 2QA  N    N  NR5   0  -0.614   1.1782   0.6427  -0.4893
 2QA  C8   C  CH2   0  -0.478   2.4233  -0.9983   1.0022
 2QA  C7   C  CT    0  -0.136   3.8572  -1.5519   0.9618
 2QA  C10  C  CH3   0  -0.643   4.0284  -2.5591   2.0959
 2QA  C9   C  CH3   0  -0.636   4.1140  -2.2590  -0.3714
 2QA  O    O  O     0  -0.435   5.6404   1.4726  -0.1102
 2QA  C    C  CH3   0  -0.738   3.5483   3.1885  -1.7112
 2QA  H1   H  HCR5  0   0.285   0.7093   2.3130  -1.7502
 2QA  H2   H  HCH2  0   0.257   5.8799  -0.7691   1.0870
 2QA  H3   H  HCH2  0   0.269   4.7391   0.0073   2.1680
 2QA  H4   H  HNH1  0   0.402  -5.0194  -3.3360  -0.6144
 2QA  H5   H  HCH2  0   0.243  -2.6024  -3.9346   0.5564
 2QA  H6   H  HCH2  0   0.269  -3.2339  -4.7543  -0.8679
 2QA  H7   H  HCH2  0   0.268  -0.9353  -3.7533  -1.2337
 2QA  H8   H  HCH2  0   0.266  -2.1451  -3.1598  -2.3612
 2QA  H9   H  HCR6  0   0.272   0.4925  -1.8055  -1.2846
 2QA  H10  H  HCH1  0   0.257  -4.3890   0.5864   0.9846
 2QA  H11  H  HCH2  0   0.225  -3.2180   2.4435  -1.0531
 2QA  H12  H  HCH2  0   0.242  -4.8877   1.9386  -0.8567
 2QA  H13  H  HCH2  0   0.231  -4.2009   4.4392  -0.1038
 2QA  H14  H  HCH2  0   0.219  -5.1893   3.5024   1.0124
 2QA  H15  H  HCH2  0   0.219  -2.1461   3.7434   1.0675
 2QA  H16  H  HCH2  0   0.233  -3.2420   4.1560   2.3781
 2QA  H17  H  HCH2  0   0.242  -3.8378   1.8562   2.7468
 2QA  H18  H  HCH2  0   0.238  -2.1396   1.6824   2.3770
 2QA  H19  H  HCR6  0   0.267  -0.9608   1.8088   0.4565
 2QA  H20  H  HCH2  0   0.269   2.1838  -0.6767   2.0234
 2QA  H21  H  HCH2  0   0.264   1.7115  -1.7902   0.7617
 2QA  H22  H  HCH3  0   0.232   3.3152  -3.3801   1.9962
 2QA  H23  H  HCH3  0   0.233   5.0320  -2.9889   2.0919
 2QA  H24  H  HCH3  0   0.228   3.8696  -2.0932   3.0704
 2QA  H25  H  HCH3  0   0.233   4.0179  -1.5896  -1.2278
 2QA  H26  H  HCH3  0   0.232   5.1214  -2.6786  -0.3939
 2QA  H27  H  HCH3  0   0.230   3.4087  -3.0804  -0.5124
 2QA  H28  H  HCH3  0   0.238   4.0587   3.7978  -0.9650
 2QA  H29  H  HCH3  0   0.237   4.3119   2.8345  -2.4044
 2QA  H30  H  HCH3  0   0.235   2.8680   3.8350  -2.2642
 2QA  O1   O  O     0  -0.480  -5.0630  -0.8911  -0.6032

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
 2QA  C20  C21  single    1.527  0.020  1.527
 2QA  C20  C19  single    1.525  0.020  1.525
 2QA  C21  C17  single    1.551  0.020  1.551
 2QA  C9   C7   single    1.531  0.020  1.531
 2QA  O1   C22  double    1.226  0.020  1.226
 2QA  C19  C18  single    1.529  0.020  1.529
 2QA  C17  C18  single    1.555  0.020  1.555
 2QA  C17  C15  single    1.510  0.020  1.510
 2QA  C10  C7   single    1.526  0.020  1.526
 2QA  C7   C8   single    1.538  0.020  1.538
 2QA  C7   C6   single    1.536  0.020  1.536
 2QA  C22  C14  single    1.498  0.020  1.498
 2QA  C22  N1   single    1.343  0.020  1.343
 2QA  C15  C14  aromatic  1.405  0.020  1.405
 2QA  C15  C16  aromatic  1.394  0.020  1.394
 2QA  C14  C13  aromatic  1.405  0.020  1.405
 2QA  C16  C11  aromatic  1.383  0.020  1.383
 2QA  C8   C3   single    1.485  0.020  1.485
 2QA  N1   C23  single    1.447  0.020  1.447
 2QA  C6   C5   single    1.517  0.020  1.517
 2QA  C5   O    double    1.221  0.020  1.221
 2QA  C5   C4   single    1.446  0.020  1.446
 2QA  C3   C4   aromatic  1.382  0.020  1.382
 2QA  C3   N    aromatic  1.352  0.020  1.352
 2QA  C11  N    single    1.414  0.020  1.414
 2QA  C11  C12  aromatic  1.386  0.020  1.386
 2QA  C13  C12  aromatic  1.384  0.020  1.384
 2QA  C13  C24  single    1.501  0.020  1.501
 2QA  C4   C1   aromatic  1.433  0.020  1.433
 2QA  N    C2   aromatic  1.386  0.020  1.386
 2QA  C24  C23  single    1.514  0.020  1.514
 2QA  C1   C2   aromatic  1.362  0.020  1.362
 2QA  C1   C    single    1.491  0.020  1.491
 2QA  C2   H1   single    0.930  0.020  1.080
 2QA  C6   H2   single    0.970  0.020  1.090
 2QA  C6   H3   single    0.970  0.020  1.090
 2QA  N1   H4   single    0.860  0.020  1.020
 2QA  C23  H5   single    0.970  0.020  1.090
 2QA  C23  H6   single    0.970  0.020  1.090
 2QA  C24  H7   single    0.970  0.020  1.090
 2QA  C24  H8   single    0.970  0.020  1.090
 2QA  C12  H9   single    0.930  0.020  1.080
 2QA  C17  H10  single    0.970  0.020  1.090
 2QA  C21  H11  single    0.970  0.020  1.090
 2QA  C21  H12  single    0.970  0.020  1.090
 2QA  C20  H13  single    0.970  0.020  1.090
 2QA  C20  H14  single    0.970  0.020  1.090
 2QA  C19  H15  single    0.970  0.020  1.090
 2QA  C19  H16  single    0.970  0.020  1.090
 2QA  C18  H17  single    0.970  0.020  1.090
 2QA  C18  H18  single    0.970  0.020  1.090
 2QA  C16  H19  single    0.930  0.020  1.080
 2QA  C8   H20  single    0.970  0.020  1.090
 2QA  C8   H21  single    0.970  0.020  1.090
 2QA  C10  H22  single    0.970  0.020  1.090
 2QA  C10  H23  single    0.970  0.020  1.090
 2QA  C10  H24  single    0.970  0.020  1.090
 2QA  C9   H25  single    0.970  0.020  1.090
 2QA  C9   H26  single    0.970  0.020  1.090
 2QA  C9   H27  single    0.970  0.020  1.090
 2QA  C    H28  single    0.970  0.020  1.090
 2QA  C    H29  single    0.970  0.020  1.090
 2QA  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
 2QA  C    C1   C4   127.75  3.000
 2QA  C    C1   C2   126.44  3.000
 2QA  C4   C1   C2   105.81  3.000
 2QA  H1   C2   N    120.43  3.000
 2QA  H1   C2   C1   130.42  3.000
 2QA  N    C2   C1   109.11  3.000
 2QA  C8   C3   N    127.27  3.000
 2QA  N    C3   C4   107.61  3.000
 2QA  C8   C3   C4   125.01  3.000
 2QA  C5   C4   C3   121.23  3.000
 2QA  C3   C4   C1   108.14  3.000
 2QA  C5   C4   C1   130.63  3.000
 2QA  O    C5   C6   121.33  3.000
 2QA  O    C5   C4   123.26  3.000
 2QA  C6   C5   C4   115.38  3.000
 2QA  H3   C6   H2   106.26  3.000
 2QA  H3   C6   C7   108.98  3.000
 2QA  H2   C6   C7   110.28  3.000
 2QA  H3   C6   C5   106.40  3.000
 2QA  H2   C6   C5   108.93  3.000
 2QA  C7   C6   C5   115.54  3.000
 2QA  C14  C22  N1   115.51  3.000
 2QA  N1   C22  O1   121.62  3.000
 2QA  C14  C22  O1   122.84  3.000
 2QA  H4   N1   C23  118.77  3.000
 2QA  H4   N1   C22  116.81  3.000
 2QA  C23  N1   C22  124.32  3.000
 2QA  H6   C23  H5   107.53  3.000
 2QA  H6   C23  C24  110.91  3.000
 2QA  H5   C23  C24  110.33  3.000
 2QA  H6   C23  N1   108.15  3.000
 2QA  H5   C23  N1   111.13  3.000
 2QA  C24  C23  N1   108.77  3.000
 2QA  H8   C24  H7   107.06  3.000
 2QA  H8   C24  C13  110.12  3.000
 2QA  H7   C24  C13  110.44  3.000
 2QA  H8   C24  C23  109.58  3.000
 2QA  H7   C24  C23  110.31  3.000
 2QA  C13  C24  C23  109.31  3.000
 2QA  C14  C13  C12  120.43  3.000
 2QA  C12  C13  C24  120.25  3.000
 2QA  C14  C13  C24  119.32  3.000
 2QA  H9   C12  C11  120.58  3.000
 2QA  H9   C12  C13  119.96  3.000
 2QA  C11  C12  C13  119.45  3.000
 2QA  C15  C14  C13  120.20  3.000
 2QA  C13  C14  C22  117.49  3.000
 2QA  C15  C14  C22  122.23  3.000
 2QA  C16  C15  C17  117.44  3.000
 2QA  C16  C15  C14  117.90  3.000
 2QA  C17  C15  C14  124.66  3.000
 2QA  H10  C17  C18  108.12  3.000
 2QA  H10  C17  C21  108.54  3.000
 2QA  C18  C17  C21  104.87  3.000
 2QA  H10  C17  C15  109.08  3.000
 2QA  C18  C17  C15  114.60  3.000
 2QA  C21  C17  C15  111.40  3.000
 2QA  H12  C21  H11  107.06  3.000
 2QA  H12  C21  C20  113.73  3.000
 2QA  H11  C21  C20  109.30  3.000
 2QA  H12  C21  C17  111.51  3.000
 2QA  H11  C21  C17  110.00  3.000
 2QA  C20  C21  C17  105.23  3.000
 2QA  H14  C20  H13  107.36  3.000
 2QA  H14  C20  C19  109.81  3.000
 2QA  H13  C20  C19  113.49  3.000
 2QA  H14  C20  C21  110.43  3.000
 2QA  H13  C20  C21  112.70  3.000
 2QA  C19  C20  C21  103.04  3.000
 2QA  H16  C19  H15  107.05  3.000
 2QA  H16  C19  C18  112.77  3.000
 2QA  H15  C19  C18  110.65  3.000
 2QA  H16  C19  C20  113.49  3.000
 2QA  H15  C19  C20  109.83  3.000
 2QA  C18  C19  C20  103.07  3.000
 2QA  H18  C18  H17  106.30  3.000
 2QA  H18  C18  C19  113.09  3.000
 2QA  H17  C18  C19  109.23  3.000
 2QA  H18  C18  C17  113.64  3.000
 2QA  H17  C18  C17  108.38  3.000
 2QA  C19  C18  C17  106.10  3.000
 2QA  H19  C16  C11  118.62  3.000
 2QA  H19  C16  C15  119.77  3.000
 2QA  C11  C16  C15  121.61  3.000
 2QA  N    C11  C16  119.50  3.000
 2QA  N    C11  C12  120.17  3.000
 2QA  C16  C11  C12  120.32  3.000
 2QA  C11  N    C3   126.87  3.000
 2QA  C11  N    C2   123.79  3.000
 2QA  C3   N    C2   109.33  3.000
 2QA  H21  C8   H20  105.98  3.000
 2QA  H21  C8   C7   109.95  3.000
 2QA  H20  C8   C7   109.49  3.000
 2QA  H21  C8   C3   112.43  3.000
 2QA  H20  C8   C3   108.94  3.000
 2QA  C7   C8   C3   109.95  3.000
 2QA  C9   C7   C10  108.88  3.000
 2QA  C10  C7   C8   108.82  3.000
 2QA  C9   C7   C8   110.22  3.000
 2QA  C8   C7   C6   109.35  3.000
 2QA  C10  C7   C6   109.25  3.000
 2QA  C9   C7   C6   110.30  3.000
 2QA  H24  C10  H23  107.76  3.000
 2QA  H24  C10  H22  107.90  3.000
 2QA  H23  C10  H22  107.70  3.000
 2QA  H24  C10  C7   111.43  3.000
 2QA  H23  C10  C7   111.10  3.000
 2QA  H22  C10  C7   110.79  3.000
 2QA  H27  C9   H26  107.71  3.000
 2QA  H27  C9   H25  107.66  3.000
 2QA  H26  C9   H25  107.51  3.000
 2QA  H27  C9   C7   110.59  3.000
 2QA  H26  C9   C7   110.51  3.000
 2QA  H25  C9   C7   112.67  3.000
 2QA  H30  C    H29  107.90  3.000
 2QA  H30  C    H28  107.95  3.000
 2QA  H29  C    H28  106.78  3.000
 2QA  H30  C    C1   110.82  3.000
 2QA  H29  C    C1   111.58  3.000
 2QA  H28  C    C1   111.62  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
 2QA  CONST_01  N    C3   C4   C1      0.00   0.0  0
 2QA  CONST_02  C3   N    C2   C1      0.00   0.0  0
 2QA  CONST_03  C11  N    C2   C1    180.00   0.0  0
 2QA  CONST_04  C4   C3   N    C2      0.00   0.0  0
 2QA  CONST_07  C3   C4   C1   C2      0.00   0.0  0
 2QA  CONST_10  C11  N    C3   C4    180.00   0.0  0
 2QA  CONST_11  N    C2   C1   C4      0.00   0.0  0
 2QA  CONST_12  C16  C15  C14  C13     0.00   0.0  0
 2QA  CONST_13  C16  C11  C12  C13     0.00   0.0  0
 2QA  CONST_14  N    C11  C12  C13   180.00   0.0  0
 2QA  CONST_15  C15  C16  C11  C12     0.00   0.0  0
 2QA  CONST_16  C15  C14  C13  C12     0.00   0.0  0
 2QA  CONST_17  C11  C16  C15  C14     0.00   0.0  0
 2QA  CONST_18  C11  C12  C13  C14     0.00   0.0  0
 2QA  CONST_19  N    C11  C16  C15   180.00   0.0  0
 2QA  CONST_20  C17  C15  C14  C22     0.00   0.0  0
 2QA  CONST_21  C17  C15  C14  C13   180.00   0.0  0
 2QA  CONST_22  C11  C16  C15  C17   180.00   0.0  0
 2QA  CONST_23  C8   C3   N    C11     0.00   0.0  0
 2QA  CONST_24  C14  C22  N1   C23     0.00   0.0  0
 2QA  CONST_25  C    C1   C4   C3    180.00   0.0  0
 2QA  CONST_26  C    C1   C4   C5      0.00   0.0  0
 2QA  CONST_27  C    C1   C2   N     180.00   0.0  0
 2QA  CONST_28  C23  N1   C22  O1    180.00   0.0  0
 2QA  CONST_29  H1   C2   N    C3    180.00   0.0  0
 2QA  CONST_30  H9   C12  C13  C24     0.00   0.0  0
 2QA  CONST_31  H19  C16  C11  C12   180.00   0.0  0
 2QA  CONST_32  H4   N1   C22  C14   180.00   0.0  0
 2QA  Var_01    C6   C5   C4   C1    176.18  30.0  1
 2QA  Var_02    C6   C7   C8   C3     49.73  30.0  1
 2QA  Var_03    C7   C6   C5   C4     30.30  30.0  1
 2QA  Var_04    C7   C8   C3   C4    -27.81  30.0  1
 2QA  Var_05    C8   C7   C6   C5    -53.65  30.0  1
 2QA  Var_06    C24  C23  N1   C22   -38.41  30.0  1
 2QA  Var_07    C15  C14  C22  N1   -157.14  30.0  1
 2QA  Var_08    C13  C24  C23  N1     54.04  30.0  1
 2QA  Var_09    C14  C13  C24  C23   -34.44  30.0  1
 2QA  Var_10    C19  C20  C21  C17    36.73  30.0  1
 2QA  Var_11    C20  C19  C18  C17    31.83  30.0  1
 2QA  Var_12    C18  C19  C20  C21   -42.29  30.0  1
 2QA  Var_13    H28  C    C1   C2    122.57  30.0  2
 2QA  Var_14    H25  C9   C7   C6    -59.52  30.0  3
 2QA  Var_15    H22  C10  C7   C6    178.72  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 2QA  chir_01  C17  C21  C18  C15  positiv

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
 2QA  plan-1  C1   0.020
 2QA  plan-1  C2   0.020
 2QA  plan-1  C3   0.020
 2QA  plan-1  C4   0.020
 2QA  plan-1  C5   0.020
 2QA  plan-1  C11  0.020
 2QA  plan-1  N    0.020
 2QA  plan-1  C8   0.020
 2QA  plan-1  C    0.020
 2QA  plan-1  H1   0.020
 2QA  plan-2  C22  0.020
 2QA  plan-2  C24  0.020
 2QA  plan-2  C13  0.020
 2QA  plan-2  C12  0.020
 2QA  plan-2  C14  0.020
 2QA  plan-2  C15  0.020
 2QA  plan-2  C17  0.020
 2QA  plan-2  C16  0.020
 2QA  plan-2  C11  0.020
 2QA  plan-2  N    0.020
 2QA  plan-2  H9   0.020
 2QA  plan-2  H19  0.020
 2QA  plan-3  C4   0.020
 2QA  plan-3  C5   0.020
 2QA  plan-3  C6   0.020
 2QA  plan-3  O    0.020
 2QA  plan-4  C22  0.020
 2QA  plan-4  N1   0.020
 2QA  plan-4  C23  0.020
 2QA  plan-4  C14  0.020
 2QA  plan-4  H4   0.020
 2QA  plan-4  O1   0.020

