# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 21 15:14:41 2022
#   Inital geometry file: a 116 line input string
#   Ligand name: (3~{E},5~{E},7~{E})-6-methyl-8-[(6~{R})-2,2,6-trimethylcyclohexyl]octa-3,5,7-trien-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1CCCC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=O
#
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
 QTB  QTB  (3~{E},5~{E},7~{E})-6-methyl-8-[(6~{R})-2,2,6-trimethylcyclohexyl]octa-3,5,7-trien-2-one  ligand  47  19  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_QTB
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
 QTB  C01  C  CH3   0  -0.760  205.5916  170.6192  136.4251
 QTB  C02  C  C     0   0.142  206.4702  170.2734  135.2628
 QTB  C03  C  C1    0  -0.316  206.0133  169.9966  134.0164
 QTB  C04  C  C1    0  -0.179  204.6463  169.9990  133.5795
 QTB  C05  C  C1    0  -0.382  204.2817  169.7391  132.3085
 QTB  C06  C  C     0   0.353  202.8823  169.7603  131.8611
 QTB  C08  C  CH3   0  -0.778  202.6716  169.4808  130.3968
 QTB  C09  C  C1    0  -0.301  207.9094  170.2372  135.4799
 QTB  C10  C  C1    0  -0.156  208.5345  170.5197  136.6294
 QTB  C11  C  CH1   0  -0.278  210.0169  170.4915  136.8042
 QTB  C12  C  CH1   0  -0.221  210.5564  171.8273  137.3460
 QTB  C13  C  CH3   0  -0.658  209.9577  173.0397  136.6435
 QTB  C14  C  CH2   0  -0.414  212.0894  171.8464  137.2205
 QTB  C15  C  CH2   0  -0.449  212.7151  170.4555  137.3658
 QTB  C16  C  CH2   0  -0.426  211.8697  169.5984  138.2936
 QTB  C17  C  CT    0  -0.032  210.4774  169.2946  137.7002
 QTB  C18  C  CH3   0  -0.669  209.5128  169.0369  138.8586
 QTB  C19  C  CH3   0  -0.647  210.5510  168.0414  136.8283
 QTB  O07  O  O     0  -0.418  201.9526  169.9910  132.6136
 QTB  H1   H  HCH3  0   0.252  205.8440  171.6057  136.8183
 QTB  H2   H  HCH3  0   0.259  204.5336  170.6227  136.1792
 QTB  H3   H  HCH3  0   0.252  205.7414  169.9087  137.2400
 QTB  H4   H  H     0   0.247  206.7508  169.7567  133.2556
 QTB  H5   H  H     0   0.263  203.8662  170.2260  134.2984
 QTB  H6   H  H     0   0.256  205.0378  169.5112  131.5639
 QTB  H7   H  HCH3  0   0.255  201.6171  169.5029  130.1311
 QTB  H8   H  HCH3  0   0.261  203.2088  170.2163  129.7939
 QTB  H9   H  HCH3  0   0.261  203.0880  168.5054  130.1369
 QTB  H10  H  H     0   0.235  208.5134  169.9687  134.6166
 QTB  H11  H  H     0   0.254  207.9517  170.8056  137.5007
 QTB  H12  H  HCH1  0   0.230  210.4587  170.3467  135.8091
 QTB  H13  H  HCH1  0   0.219  210.2869  171.8910  138.4076
 QTB  H14  H  HCH3  0   0.227  210.4302  173.9589  136.9956
 QTB  H15  H  HCH3  0   0.214  210.1153  172.9801  135.5638
 QTB  H16  H  HCH3  0   0.227  208.8851  173.1340  136.8171
 QTB  H17  H  HCH2  0   0.215  212.3630  172.2743  136.2512
 QTB  H18  H  HCH2  0   0.221  212.4969  172.5216  137.9776
 QTB  H19  H  HCH2  0   0.217  212.7917  169.9694  136.3888
 QTB  H20  H  HCH2  0   0.229  213.7374  170.5370  137.7404
 QTB  H21  H  HCH2  0   0.220  211.7600  170.1219  139.2500
 QTB  H22  H  HCH2  0   0.227  212.3711  168.6545  138.5261
 QTB  H23  H  HCH3  0   0.225  209.3358  169.9404  139.4470
 QTB  H24  H  HCH3  0   0.225  208.5457  168.6610  138.5192
 QTB  H25  H  HCH3  0   0.229  209.9362  168.2874  139.5307
 QTB  H26  H  HCH3  0   0.221  210.8082  167.1638  137.4252
 QTB  H27  H  HCH3  0   0.224  209.5946  167.8431  136.3396
 QTB  H28  H  HCH3  0   0.223  211.3060  168.1469  136.0459

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
 QTB  C08  C06  single  1.506  0.020  1.506
 QTB  C06  O07  double  1.218  0.020  1.218
 QTB  C06  C05  single  1.469  0.020  1.469
 QTB  C05  C04  double  1.348  0.020  1.348
 QTB  C04  C03  single  1.435  0.020  1.435
 QTB  C03  C02  double  1.356  0.020  1.356
 QTB  C02  C09  single  1.456  0.020  1.456
 QTB  C02  C01  single  1.497  0.020  1.497
 QTB  C09  C10  double  1.339  0.020  1.339
 QTB  C13  C12  single  1.524  0.020  1.524
 QTB  C19  C17  single  1.528  0.020  1.528
 QTB  C10  C11  single  1.493  0.020  1.493
 QTB  C11  C12  single  1.539  0.020  1.539
 QTB  C11  C17  single  1.565  0.020  1.565
 QTB  C12  C14  single  1.538  0.020  1.538
 QTB  C17  C18  single  1.529  0.020  1.529
 QTB  C17  C16  single  1.544  0.020  1.544
 QTB  C14  C15  single  1.532  0.020  1.532
 QTB  C15  C16  single  1.520  0.020  1.520
 QTB  C01  H1   single  0.970  0.020  1.090
 QTB  C01  H2   single  0.970  0.020  1.090
 QTB  C01  H3   single  0.970  0.020  1.090
 QTB  C03  H4   single  0.930  0.020  1.080
 QTB  C04  H5   single  0.930  0.020  1.080
 QTB  C05  H6   single  0.930  0.020  1.080
 QTB  C08  H7   single  0.970  0.020  1.090
 QTB  C08  H8   single  0.970  0.020  1.090
 QTB  C08  H9   single  0.970  0.020  1.090
 QTB  C09  H10  single  0.930  0.020  1.080
 QTB  C10  H11  single  0.930  0.020  1.080
 QTB  C11  H12  single  0.970  0.020  1.090
 QTB  C12  H13  single  0.970  0.020  1.090
 QTB  C13  H14  single  0.970  0.020  1.090
 QTB  C13  H15  single  0.970  0.020  1.090
 QTB  C13  H16  single  0.970  0.020  1.090
 QTB  C14  H17  single  0.970  0.020  1.090
 QTB  C14  H18  single  0.970  0.020  1.090
 QTB  C15  H19  single  0.970  0.020  1.090
 QTB  C15  H20  single  0.970  0.020  1.090
 QTB  C16  H21  single  0.970  0.020  1.090
 QTB  C16  H22  single  0.970  0.020  1.090
 QTB  C18  H23  single  0.970  0.020  1.090
 QTB  C18  H24  single  0.970  0.020  1.090
 QTB  C18  H25  single  0.970  0.020  1.090
 QTB  C19  H26  single  0.970  0.020  1.090
 QTB  C19  H27  single  0.970  0.020  1.090
 QTB  C19  H28  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
 QTB  H3   C01  H2   107.74  3.000
 QTB  H3   C01  H1   106.71  3.000
 QTB  H2   C01  H1   107.69  3.000
 QTB  H3   C01  C02  110.41  3.000
 QTB  H2   C01  C02  113.36  3.000
 QTB  H1   C01  C02  110.65  3.000
 QTB  C09  C02  C03  117.72  3.000
 QTB  C09  C02  C01  118.03  3.000
 QTB  C03  C02  C01  124.25  3.000
 QTB  H4   C03  C04  115.71  3.000
 QTB  H4   C03  C02  117.38  3.000
 QTB  C04  C03  C02  126.90  3.000
 QTB  H5   C04  C05  118.09  3.000
 QTB  H5   C04  C03  118.91  3.000
 QTB  C05  C04  C03  122.99  3.000
 QTB  H6   C05  C06  117.24  3.000
 QTB  H6   C05  C04  119.94  3.000
 QTB  C06  C05  C04  122.82  3.000
 QTB  O07  C06  C08  121.95  3.000
 QTB  O07  C06  C05  122.79  3.000
 QTB  C08  C06  C05  115.26  3.000
 QTB  H9   C08  H8   106.42  3.000
 QTB  H9   C08  H7   109.25  3.000
 QTB  H8   C08  H7   109.17  3.000
 QTB  H9   C08  C06  110.12  3.000
 QTB  H8   C08  C06  110.06  3.000
 QTB  H7   C08  C06  111.68  3.000
 QTB  H10  C09  C10  118.33  3.000
 QTB  H10  C09  C02  115.90  3.000
 QTB  C10  C09  C02  125.76  3.000
 QTB  H11  C10  C11  116.34  3.000
 QTB  H11  C10  C09  119.58  3.000
 QTB  C11  C10  C09  124.07  3.000
 QTB  H12  C11  C17  107.44  3.000
 QTB  H12  C11  C12  107.00  3.000
 QTB  C17  C11  C12  111.05  3.000
 QTB  H12  C11  C10  107.21  3.000
 QTB  C17  C11  C10  111.95  3.000
 QTB  C12  C11  C10  111.89  3.000
 QTB  H13  C12  C14  108.85  3.000
 QTB  H13  C12  C13  107.65  3.000
 QTB  C14  C12  C13  110.13  3.000
 QTB  H13  C12  C11  107.75  3.000
 QTB  C14  C12  C11  109.35  3.000
 QTB  C13  C12  C11  112.99  3.000
 QTB  H16  C13  H15  107.69  3.000
 QTB  H16  C13  H14  107.54  3.000
 QTB  H15  C13  H14  107.58  3.000
 QTB  H16  C13  C12  112.45  3.000
 QTB  H15  C13  C12  110.82  3.000
 QTB  H14  C13  C12  110.56  3.000
 QTB  H18  C14  H17  106.19  3.000
 QTB  H18  C14  C15  110.05  3.000
 QTB  H17  C14  C15  109.69  3.000
 QTB  H18  C14  C12  108.82  3.000
 QTB  H17  C14  C12  109.04  3.000
 QTB  C15  C14  C12  112.83  3.000
 QTB  H20  C15  H19  105.90  3.000
 QTB  H20  C15  C16  110.70  3.000
 QTB  H19  C15  C16  109.48  3.000
 QTB  H20  C15  C14  110.32  3.000
 QTB  H19  C15  C14  110.32  3.000
 QTB  C16  C15  C14  110.04  3.000
 QTB  H22  C16  H21  105.82  3.000
 QTB  H22  C16  C17  108.98  3.000
 QTB  H21  C16  C17  109.83  3.000
 QTB  H22  C16  C15  111.18  3.000
 QTB  H21  C16  C15  108.61  3.000
 QTB  C17  C16  C15  112.21  3.000
 QTB  C19  C17  C18  108.93  3.000
 QTB  C18  C17  C16  108.11  3.000
 QTB  C19  C17  C16  109.71  3.000
 QTB  C16  C17  C11  109.57  3.000
 QTB  C18  C17  C11  112.15  3.000
 QTB  C19  C17  C11  108.34  3.000
 QTB  H25  C18  H24  107.36  3.000
 QTB  H25  C18  H23  107.39  3.000
 QTB  H24  C18  H23  107.98  3.000
 QTB  H25  C18  C17  109.71  3.000
 QTB  H24  C18  C17  112.41  3.000
 QTB  H23  C18  C17  111.77  3.000
 QTB  H28  C19  H27  107.60  3.000
 QTB  H28  C19  H26  107.84  3.000
 QTB  H27  C19  H26  107.75  3.000
 QTB  H28  C19  C17  111.26  3.000
 QTB  H27  C19  C17  111.22  3.000
 QTB  H26  C19  C17  111.00  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
 QTB  Var_01  C15  C16  C17  C11   -31.47  30.0  1
 QTB  Var_02  C17  C16  C15  C14    65.86  30.0  1
 QTB  Var_03  H26  C19  C17  C11  -176.41  30.0  3
 QTB  Var_04  H23  C18  C17  C11   -53.49  30.0  3
 QTB  Var_05  C11  C10  C09  C02  -178.98   0.0  2
 QTB  Var_06  C04  C03  C02  C01     0.89   0.0  2
 QTB  Var_07  C06  C05  C04  C03  -179.15   0.0  2
 QTB  Var_08  C10  C09  C02  C01    -1.77  30.0  2
 QTB  Var_09  C05  C04  C03  C02   178.49  30.0  2
 QTB  Var_10  C08  C06  C05  C04   178.43  30.0  3
 QTB  Var_11  H1   C01  C02  C03  -120.72  30.0  3
 QTB  Var_12  H7   C08  C06  C05   179.54  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
 QTB  chir_01  C11  C10  C12  C17  negativ
 QTB  chir_02  C12  C14  C11  C13  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
 QTB  plan-1  C05  0.020
 QTB  plan-1  C06  0.020
 QTB  plan-1  C08  0.020
 QTB  plan-1  O07  0.020
 QTB  plan-2  C03  0.020
 QTB  plan-2  C04  0.020
 QTB  plan-2  C05  0.020
 QTB  plan-2  C06  0.020
 QTB  plan-2  H5   0.020
 QTB  plan-2  H6   0.020
 QTB  plan-3  C01  0.020
 QTB  plan-3  C02  0.020
 QTB  plan-3  C03  0.020
 QTB  plan-3  C04  0.020
 QTB  plan-3  C09  0.020
 QTB  plan-3  H4   0.020
 QTB  plan-4  C02  0.020
 QTB  plan-4  C09  0.020
 QTB  plan-4  C10  0.020
 QTB  plan-4  C11  0.020
 QTB  plan-4  H10  0.020
 QTB  plan-4  H11  0.020

