# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 20:01:49 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: (1R,4R,5R)-5-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)[C@H]2CC(=O)[C@]1(C)C[C@H]2O
#
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
 CAH  CAH  (1R,4R,5R)-5-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one  ligand  28  12  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_CAH
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
 CAH  C1    C  CT    0  -0.166  -0.2507   0.6873  -0.5633
 CAH  C2    C  C     0   0.426   0.7039  -0.1020  -1.4375
 CAH  O2    O  O     0  -0.397   1.0498   0.1732  -2.5609
 CAH  C3    C  CH2   0  -0.579   1.1571  -1.2985  -0.6179
 CAH  C4    C  CH1   0  -0.275   0.4269  -1.0644   0.7100
 CAH  C5    C  CH1   0   0.096   1.1653   0.1117   1.3649
 CAH  O5    O  OH1   0  -0.673   0.8510   0.2081   2.7347
 CAH  C6    C  CH2   0  -0.494   0.6907   1.3104   0.5020
 CAH  C7    C  CT    0  -0.048  -0.9223  -0.4622   0.2367
 CAH  C8    C  CH3   0  -0.663  -1.7410  -1.4094  -0.6451
 CAH  C9    C  CH3   0  -0.654  -1.8470   0.0135   1.3530
 CAH  C10   C  CH3   0  -0.677  -1.1210   1.6742  -1.3009
 CAH  H31   H  HCH2  0   0.282   2.2454  -1.3340  -0.5289
 CAH  H32   H  HCH2  0   0.292   0.8514  -2.2237  -1.1107
 CAH  H4    H  HCH1  0   0.244   0.3607  -1.9517   1.3418
 CAH  H5    H  HCH1  0   0.218   2.2485  -0.0265   1.2540
 CAH  HO5   H  HOH1  0   0.448   1.3110   0.9729   3.0944
 CAH  H61   H  HCH2  0   0.258   1.5168   1.8630   0.0496
 CAH  H62   H  HCH2  0   0.263   0.1279   2.0266   1.1056
 CAH  H81   H  HCH3  0   0.238  -1.9864  -2.3222  -0.0991
 CAH  H82   H  HCH3  0   0.235  -2.6840  -0.9392  -0.9280
 CAH  H83   H  HCH3  0   0.231  -1.2473  -1.7077  -1.5702
 CAH  H91   H  HCH3  0   0.228  -2.1987  -0.8443   1.9305
 CAH  H92   H  HCH3  0   0.241  -1.3842   0.7059   2.0492
 CAH  H93   H  HCH3  0   0.222  -2.7285   0.5002   0.9311
 CAH  H101  H  HCH3  0   0.235  -0.5163   2.3983  -1.8486
 CAH  H102  H  HCH3  0   0.233  -1.7737   1.1770  -2.0204
 CAH  H103  H  HCH3  0   0.235  -1.7508   2.2315  -0.6068

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
 CAH  C1   C2    single  1.516  0.020  1.516
 CAH  C1   C6    single  1.552  0.020  1.552
 CAH  C1   C7    single  1.553  0.020  1.553
 CAH  C1   C10   single  1.508  0.020  1.508
 CAH  C2   O2    double  1.207  0.020  1.207
 CAH  C2   C3    single  1.519  0.020  1.519
 CAH  C3   C4    single  1.533  0.020  1.533
 CAH  C3   H31   single  0.970  0.020  1.090
 CAH  C3   H32   single  0.970  0.020  1.090
 CAH  C4   C5    single  1.535  0.020  1.535
 CAH  C4   C7    single  1.551  0.020  1.551
 CAH  C4   H4    single  0.970  0.020  1.090
 CAH  C5   O5    single  1.409  0.020  1.409
 CAH  C5   C6    single  1.551  0.020  1.551
 CAH  C5   H5    single  0.970  0.020  1.090
 CAH  O5   HO5   single  0.850  0.020  0.980
 CAH  C6   H61   single  0.970  0.020  1.090
 CAH  C6   H62   single  0.970  0.020  1.090
 CAH  C7   C8    single  1.531  0.020  1.531
 CAH  C7   C9    single  1.526  0.020  1.526
 CAH  C8   H81   single  0.970  0.020  1.090
 CAH  C8   H82   single  0.970  0.020  1.090
 CAH  C8   H83   single  0.970  0.020  1.090
 CAH  C9   H91   single  0.970  0.020  1.090
 CAH  C9   H92   single  0.970  0.020  1.090
 CAH  C9   H93   single  0.970  0.020  1.090
 CAH  C10  H101  single  0.970  0.020  1.090
 CAH  C10  H102  single  0.970  0.020  1.090
 CAH  C10  H103  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
 CAH  C10   C1   C7    119.11  3.000
 CAH  C10   C1   C6    115.02  3.000
 CAH  C7    C1   C6    101.88  3.000
 CAH  C10   C1   C2    114.96  3.000
 CAH  C7    C1   C2    100.60  3.000
 CAH  C6    C1   C2    102.88  3.000
 CAH  C3    C2   O2    126.58  3.000
 CAH  C3    C2   C1    106.67  3.000
 CAH  O2    C2   C1    126.75  3.000
 CAH  H32   C3   H31   106.74  3.000
 CAH  H32   C3   C4    112.76  3.000
 CAH  H31   C3   C4    114.13  3.000
 CAH  H32   C3   C2    109.90  3.000
 CAH  H31   C3   C2    111.51  3.000
 CAH  C4    C3   C2    101.82  3.000
 CAH  H4    C4   C7    116.07  3.000
 CAH  H4    C4   C5    113.89  3.000
 CAH  C7    C4   C5    104.53  3.000
 CAH  H4    C4   C3    113.96  3.000
 CAH  C7    C4   C3    102.07  3.000
 CAH  C5    C4   C3    104.91  3.000
 CAH  H5    C5   C6    110.06  3.000
 CAH  H5    C5   O5    109.09  3.000
 CAH  C6    C5   O5    114.82  3.000
 CAH  H5    C5   C4    109.57  3.000
 CAH  C6    C5   C4    101.98  3.000
 CAH  O5    C5   C4    111.09  3.000
 CAH  HO5   O5   C5    108.13  3.000
 CAH  H62   C6   H61   106.66  3.000
 CAH  H62   C6   C5    110.90  3.000
 CAH  H61   C6   C5    112.95  3.000
 CAH  H62   C6   C1    109.27  3.000
 CAH  H61   C6   C1    112.19  3.000
 CAH  C5    C6   C1    104.90  3.000
 CAH  C9    C7   C8    106.87  3.000
 CAH  C9    C7   C4    115.14  3.000
 CAH  C8    C7   C4    113.61  3.000
 CAH  C9    C7   C1    114.09  3.000
 CAH  C8    C7   C1    113.10  3.000
 CAH  C4    C7   C1     93.92  3.000
 CAH  H83   C8   H82   106.81  3.000
 CAH  H83   C8   H81   107.31  3.000
 CAH  H82   C8   H81   107.21  3.000
 CAH  H83   C8   C7    114.56  3.000
 CAH  H82   C8   C7    110.17  3.000
 CAH  H81   C8   C7    110.45  3.000
 CAH  H93   C9   H92   107.92  3.000
 CAH  H93   C9   H91   107.12  3.000
 CAH  H92   C9   H91   107.41  3.000
 CAH  H93   C9   C7    110.22  3.000
 CAH  H92   C9   C7    114.19  3.000
 CAH  H91   C9   C7    109.70  3.000
 CAH  H103  C10  H102  107.88  3.000
 CAH  H103  C10  H101  107.49  3.000
 CAH  H102  C10  H101  107.63  3.000
 CAH  H103  C10  C1    110.88  3.000
 CAH  H102  C10  C1    111.67  3.000
 CAH  H101  C10  C1    111.10  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
 CAH  Var_01  C4   C3  C2  C1    -1.41  30.0  1
 CAH  Var_02  H81  C8  C7  C1   166.11  30.0  3
 CAH  Var_03  H91  C9  C7  C1  -174.28  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
 CAH  chir_01  C1  C6  C2  C10  positiv
 CAH  chir_02  C4  C7  C5  C3   positiv
 CAH  chir_03  C5  O5  C4  C6   negativ

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
 CAH  plan-1  C1  0.020
 CAH  plan-1  C2  0.020
 CAH  plan-1  O2  0.020
 CAH  plan-1  C3  0.020

