# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 17:43:43 2020
#   Inital geometry file: a 119 line input string
#   Ligand name: (5R,11R)-5,11-diethyl-5,6,11,12-tetrahydrochrysene-2,8-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@@H]1Cc2cc(O)ccc2C3=C1c4ccc(O)cc4C[C@H]3CC
#
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
 ETC  ETC  (5R,11R)-5,11-diethyl-5,6,11,12-tetrahydrochrysene-2,8-diol  ligand  48  24  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_ETC
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
 ETC  C22   C  CH3   0  -0.672   1.1015   3.7286  -1.4387
 ETC  C21   C  CH2   0  -0.408   0.6232   2.2933  -1.2685
 ETC  C11   C  CH1   0  -0.365   0.3393   1.9036   0.1907
 ETC  C12   C  CH2   0  -0.503   1.6039   1.8351   1.0402
 ETC  C9    C  CR6   0   0.072  -0.3698   0.5715   0.2552
 ETC  C8    C  CR6   0   0.071   0.3473  -0.5736   0.2840
 ETC  C14   C  CR6   0   0.100   1.8124  -0.5307   0.3000
 ETC  C15   C  CR16  0  -0.332   2.6090  -1.6314  -0.0149
 ETC  C16   C  CR16  0  -0.385   3.9940  -1.5587   0.0005
 ETC  C17   C  CR6   0   0.349   4.6186  -0.3658   0.3464
 ETC  O25   O  OH1   0  -0.634   5.9593  -0.2247   0.3828
 ETC  C18   C  CR16  0  -0.406   3.8393   0.7433   0.6739
 ETC  C13   C  CR6   0   0.070   2.4583   0.6671   0.6513
 ETC  C10   C  CR66  0   0.099  -1.8339   0.5288   0.1973
 ETC  C5    C  CR66  0   0.070  -2.4979  -0.6621   0.5377
 ETC  C6    C  C     0  -0.503  -1.6645  -1.8218   0.9924
 ETC  C7    C  CR16  0  -0.365  -0.3588  -1.9072   0.2099
 ETC  C20   C  CH2   0  -0.406  -0.5664  -2.3252  -1.2540
 ETC  C19   C  CH3   0  -0.672  -1.0549  -3.7573  -1.4218
 ETC  C4    C  CR16  0  -0.406  -3.8783  -0.7383   0.4909
 ETC  C3    C  CR6   0   0.349  -4.6386   0.3649   0.1045
 ETC  O23   O  OH1   0  -0.634  -5.9798   0.2247   0.0743
 ETC  C2    C  CR16  0  -0.385  -3.9962   1.5517  -0.2301
 ETC  C1    C  CR16  0  -0.331  -2.6121   1.6241  -0.1771
 ETC  H221  H  HCH3  0   0.222   2.0626   3.9074  -0.9549
 ETC  H222  H  HCH3  0   0.232   1.2220   3.9737  -2.4945
 ETC  H223  H  HCH3  0   0.219   0.3839   4.4353  -1.0164
 ETC  H211  H  HCH2  0   0.230  -0.2858   2.1525  -1.8591
 ETC  H212  H  HCH2  0   0.226   1.3602   1.6037  -1.6903
 ETC  H11   H  HCH1  0   0.239  -0.3025   2.6737   0.6297
 ETC  H121  H  HCH2  0   0.250   2.1734   2.7643   0.9805
 ETC  H122  H  HCH2  0   0.256   1.3113   1.7227   2.0911
 ETC  H15   H  HCR6  0   0.247   2.1565  -2.5751  -0.2912
 ETC  H16   H  HCR6  0   0.267   4.5814  -2.4326  -0.2584
 ETC  H25   H  HOH1  0   0.474   6.3891  -1.0449   0.1171
 ETC  H18   H  HCR6  0   0.252   4.3242   1.6732   0.9499
 ETC  HC61  H  H     0   0.256  -1.4243  -1.6862   2.0539
 ETC  HC62  H  H     0   0.250  -2.2314  -2.7521   0.9264
 ETC  HC7   H  HCR6  0   0.239   0.2592  -2.6681   0.6968
 ETC  H201  H  HCH2  0   0.226  -1.2687  -1.6350  -1.7301
 ETC  H202  H  HCH2  0   0.229   0.3762  -2.2082  -1.7950
 ETC  H191  H  HCH3  0   0.222  -2.0479  -3.9102  -0.9974
 ETC  H192  H  HCH3  0   0.232  -1.1129  -4.0244  -2.4776
 ETC  H193  H  HCH3  0   0.219  -0.3776  -4.4654  -0.9397
 ETC  HC4   H  HCR6  0   0.252  -4.3775  -1.6629   0.7595
 ETC  H23   H  HOH1  0   0.473  -6.3946   1.0451  -0.2143
 ETC  HC2   H  HCR6  0   0.267  -4.5687   2.4210  -0.5334
 ETC  HC1   H  HCR6  0   0.247  -2.1456   2.5626  -0.4470

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
 ETC  C22  C21   single    1.522  0.020  1.522
 ETC  C22  H221  single    0.970  0.020  1.090
 ETC  C22  H222  single    0.970  0.020  1.090
 ETC  C22  H223  single    0.970  0.020  1.090
 ETC  C21  C11   single    1.537  0.020  1.537
 ETC  C21  H211  single    0.970  0.020  1.090
 ETC  C21  H212  single    0.970  0.020  1.090
 ETC  C11  C12   single    1.525  0.020  1.525
 ETC  C11  C9    single    1.510  0.020  1.510
 ETC  C11  H11   single    0.970  0.020  1.090
 ETC  C12  C13   single    1.498  0.020  1.498
 ETC  C12  H121  single    0.970  0.020  1.090
 ETC  C12  H122  single    0.970  0.020  1.090
 ETC  C9   C8    double    1.351  0.020  1.351
 ETC  C9   C10   single    1.466  0.020  1.466
 ETC  C8   C14   single    1.466  0.020  1.466
 ETC  C8   C7    single    1.511  0.020  1.511
 ETC  C14  C15   aromatic  1.395  0.020  1.395
 ETC  C14  C13   aromatic  1.405  0.020  1.405
 ETC  C15  C16   aromatic  1.387  0.020  1.387
 ETC  C15  H15   single    0.930  0.020  1.080
 ETC  C16  C17   aromatic  1.390  0.020  1.390
 ETC  C16  H16   single    0.930  0.020  1.080
 ETC  C17  O25   single    1.349  0.020  1.349
 ETC  C17  C18   aromatic  1.395  0.020  1.395
 ETC  O25  H25   single    0.850  0.020  0.980
 ETC  C18  C13   aromatic  1.383  0.020  1.383
 ETC  C18  H18   single    0.930  0.020  1.080
 ETC  C10  C5    aromatic  1.405  0.020  1.405
 ETC  C10  C1    aromatic  1.395  0.020  1.395
 ETC  C5   C6    single    1.499  0.020  1.499
 ETC  C5   C4    aromatic  1.383  0.020  1.383
 ETC  C6   C7    single    1.525  0.020  1.525
 ETC  C6   HC61  single    0.970  0.020  1.090
 ETC  C6   HC62  single    0.970  0.020  1.090
 ETC  C7   C20   single    1.537  0.020  1.537
 ETC  C7   HC7   single    0.970  0.020  1.090
 ETC  C20  C19   single    1.522  0.020  1.522
 ETC  C20  H201  single    0.970  0.020  1.090
 ETC  C20  H202  single    0.970  0.020  1.090
 ETC  C19  H191  single    0.970  0.020  1.090
 ETC  C19  H192  single    0.970  0.020  1.090
 ETC  C19  H193  single    0.970  0.020  1.090
 ETC  C4   C3    aromatic  1.395  0.020  1.395
 ETC  C4   HC4   single    0.930  0.020  1.080
 ETC  C3   O23   single    1.349  0.020  1.349
 ETC  C3   C2    aromatic  1.390  0.020  1.390
 ETC  O23  H23   single    0.850  0.020  0.980
 ETC  C2   C1    aromatic  1.387  0.020  1.387
 ETC  C2   HC2   single    0.930  0.020  1.080
 ETC  C1   HC1   single    0.930  0.020  1.080

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
 ETC  H223  C22  H222  107.56  3.000
 ETC  H223  C22  H221  107.54  3.000
 ETC  H222  C22  H221  107.16  3.000
 ETC  H223  C22  C21   111.13  3.000
 ETC  H222  C22  C21   110.78  3.000
 ETC  H221  C22  C21   112.44  3.000
 ETC  H212  C21  H211  105.70  3.000
 ETC  H212  C21  C11   109.31  3.000
 ETC  H211  C21  C11   109.07  3.000
 ETC  H212  C21  C22   109.86  3.000
 ETC  H211  C21  C22   108.80  3.000
 ETC  C11   C21  C22   113.78  3.000
 ETC  H11   C11  C9    109.15  3.000
 ETC  H11   C11  C12   107.13  3.000
 ETC  C9    C11  C12   109.02  3.000
 ETC  H11   C11  C21   108.10  3.000
 ETC  C9    C11  C21   110.55  3.000
 ETC  C12   C11  C21   112.78  3.000
 ETC  H122  C12  H121  106.20  3.000
 ETC  H122  C12  C13   108.72  3.000
 ETC  H121  C12  C13   110.60  3.000
 ETC  H122  C12  C11   108.49  3.000
 ETC  H121  C12  C11   111.34  3.000
 ETC  C13   C12  C11   111.30  3.000
 ETC  C10   C9   C8    120.41  3.000
 ETC  C10   C9   C11   119.53  3.000
 ETC  C8    C9   C11   119.94  3.000
 ETC  C7    C8   C14   119.57  3.000
 ETC  C7    C8   C9    119.93  3.000
 ETC  C14   C8   C9    120.38  3.000
 ETC  C13   C14  C15   117.81  3.000
 ETC  C13   C14  C8    119.15  3.000
 ETC  C15   C14  C8    123.04  3.000
 ETC  H15   C15  C16   117.77  3.000
 ETC  H15   C15  C14   120.46  3.000
 ETC  C16   C15  C14   121.77  3.000
 ETC  H16   C16  C17   120.50  3.000
 ETC  H16   C16  C15   119.74  3.000
 ETC  C17   C16  C15   119.76  3.000
 ETC  C18   C17  O25   117.77  3.000
 ETC  C18   C17  C16   119.32  3.000
 ETC  O25   C17  C16   122.90  3.000
 ETC  H25   O25  C17   110.30  3.000
 ETC  H18   C18  C13   119.85  3.000
 ETC  H18   C18  C17   119.46  3.000
 ETC  C13   C18  C17   120.68  3.000
 ETC  C18   C13  C14   120.65  3.000
 ETC  C18   C13  C12   121.47  3.000
 ETC  C14   C13  C12   117.85  3.000
 ETC  C1    C10  C5    117.83  3.000
 ETC  C1    C10  C9    123.03  3.000
 ETC  C5    C10  C9    119.14  3.000
 ETC  C4    C5   C6    121.50  3.000
 ETC  C4    C5   C10   120.66  3.000
 ETC  C6    C5   C10   117.81  3.000
 ETC  HC62  C6   HC61  106.13  3.000
 ETC  HC62  C6   C7    111.47  3.000
 ETC  HC61  C6   C7    108.42  3.000
 ETC  HC62  C6   C5    110.63  3.000
 ETC  HC61  C6   C5    108.65  3.000
 ETC  C7    C6   C5    111.34  3.000
 ETC  HC7   C7   C20   108.12  3.000
 ETC  HC7   C7   C6    107.11  3.000
 ETC  C20   C7   C6    112.86  3.000
 ETC  HC7   C7   C8    109.14  3.000
 ETC  C20   C7   C8    110.49  3.000
 ETC  C6    C7   C8    109.00  3.000
 ETC  H202  C20  H201  105.71  3.000
 ETC  H202  C20  C19   108.84  3.000
 ETC  H201  C20  C19   109.85  3.000
 ETC  H202  C20  C7    109.02  3.000
 ETC  H201  C20  C7    109.25  3.000
 ETC  C19   C20  C7    113.85  3.000
 ETC  H193  C19  H192  107.56  3.000
 ETC  H193  C19  H191  107.57  3.000
 ETC  H192  C19  H191  107.09  3.000
 ETC  H193  C19  C20   111.24  3.000
 ETC  H192  C19  C20   110.74  3.000
 ETC  H191  C19  C20   112.41  3.000
 ETC  HC4   C4   C3    119.48  3.000
 ETC  HC4   C4   C5    119.86  3.000
 ETC  C3    C4   C5    120.66  3.000
 ETC  C2    C3   O23   122.88  3.000
 ETC  C2    C3   C4    119.34  3.000
 ETC  O23   C3   C4    117.78  3.000
 ETC  H23   O23  C3    110.26  3.000
 ETC  HC2   C2   C1    119.72  3.000
 ETC  HC2   C2   C3    120.51  3.000
 ETC  C1    C2   C3    119.77  3.000
 ETC  HC1   C1   C2    117.77  3.000
 ETC  HC1   C1   C10   120.49  3.000
 ETC  C2    C1   C10   121.74  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
 ETC  CONST_01  C17   C16  C15  C14     0.00   0.0  0
 ETC  CONST_02  C17   C18  C13  C14     0.00   0.0  0
 ETC  CONST_03  C18   C13  C14  C15     0.00   0.0  0
 ETC  CONST_04  C18   C17  C16  C15     0.00   0.0  0
 ETC  CONST_05  C13   C14  C15  C16     0.00   0.0  0
 ETC  CONST_06  C13   C18  C17  C16     0.00   0.0  0
 ETC  CONST_07  C3    C4   C5   C10     0.00   0.0  0
 ETC  CONST_08  C3    C2   C1   C10     0.00   0.0  0
 ETC  CONST_09  C2    C1   C10  C5      0.00   0.0  0
 ETC  CONST_10  C2    C3   C4   C5      0.00   0.0  0
 ETC  CONST_11  C1    C10  C5   C4      0.00   0.0  0
 ETC  CONST_12  C1    C2   C3   C4      0.00   0.0  0
 ETC  CONST_13  O25   C17  C16  C15   180.00   0.0  0
 ETC  CONST_14  C13   C18  C17  O25   180.00   0.0  0
 ETC  CONST_15  O23   C3   C4   C5    180.00   0.0  0
 ETC  CONST_16  C1    C2   C3   O23   180.00   0.0  0
 ETC  CONST_17  H18   C18  C13  C12     0.00   0.0  0
 ETC  CONST_18  HC1   C1   C10  C9      0.00   0.0  0
 ETC  CONST_19  H15   C15  C14  C8      0.00   0.0  0
 ETC  CONST_20  H16   C16  C15  C14   180.00   0.0  0
 ETC  CONST_21  HC4   C4   C5   C10   180.00   0.0  0
 ETC  CONST_22  HC2   C2   C1   C10   180.00   0.0  0
 ETC  Var_01    C14   C13  C12  C11   -37.70  30.0  1
 ETC  Var_02    C14   C8   C9   C11     2.13  30.0  1
 ETC  Var_03    C5    C10  C9   C11  -166.67  30.0  1
 ETC  Var_04    C15   C14  C8   C9   -162.90  30.0  1
 ETC  Var_05    C7    C6   C5   C10   -37.78  30.0  1
 ETC  Var_06    H221  C22  C21  C11    64.01  30.0  3
 ETC  Var_07    H191  C19  C20  C7     64.53  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
 ETC  chir_01  C11  C21  C12  C9  positiv
 ETC  chir_02  C7   C20  C6   C8  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
 ETC  plan-1  C12  0.020
 ETC  plan-1  C8   0.020
 ETC  plan-1  C14  0.020
 ETC  plan-1  C15  0.020
 ETC  plan-1  C16  0.020
 ETC  plan-1  C17  0.020
 ETC  plan-1  O25  0.020
 ETC  plan-1  C18  0.020
 ETC  plan-1  C13  0.020
 ETC  plan-1  H15  0.020
 ETC  plan-1  H16  0.020
 ETC  plan-1  H18  0.020
 ETC  plan-2  C9   0.020
 ETC  plan-2  C10  0.020
 ETC  plan-2  C5   0.020
 ETC  plan-2  C6   0.020
 ETC  plan-2  C4   0.020
 ETC  plan-2  C3   0.020
 ETC  plan-2  O23  0.020
 ETC  plan-2  C2   0.020
 ETC  plan-2  C1   0.020
 ETC  plan-2  HC4  0.020
 ETC  plan-2  HC2  0.020
 ETC  plan-2  HC1  0.020

