# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 19:54:31 2020
#   Inital geometry file: a 64 line input string
#   Ligand name: (1R,4R)-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[C@@]1(C)C(=O)C2
#
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
 CAM  CAM  (1R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one  ligand  27  11  .  2020-10-20  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_CAM
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
 CAM  C1    C  CT    0  -0.161  -0.5289   0.5351  -0.2086
 CAM  C2    C  C     0   0.422   0.1572  -0.1654  -1.3637
 CAM  O     O  O     0  -0.401  -0.1658  -0.1260  -2.5270
 CAM  C3    C  CH2   0  -0.563   1.3439  -0.9150  -0.7805
 CAM  C4    C  CH1   0  -0.242   1.2376  -0.5595   0.7056
 CAM  C5    C  CH2   0  -0.444   1.6571   0.9118   0.8320
 CAM  C6    C  CH2   0  -0.452   0.4812   1.6580   0.1582
 CAM  C7    C  CT    0  -0.049  -0.2932  -0.4963   0.9298
 CAM  C8    C  CH3   0  -0.656  -1.0129  -1.8257   0.6995
 CAM  C9    C  CH3   0  -0.656  -0.6864   0.0042   2.3163
 CAM  C10   C  CH3   0  -0.677  -1.9340   1.0057  -0.4914
 CAM  H31   H  HCH2  0   0.276   2.2808  -0.5973  -1.2452
 CAM  H32   H  HCH2  0   0.284   1.2421  -1.9848  -0.9773
 CAM  H4    H  HCH1  0   0.236   1.7743  -1.2418   1.3659
 CAM  H51   H  HCH2  0   0.243   1.7754   1.2096   1.8742
 CAM  H52   H  HCH2  0   0.240   2.6112   1.1048   0.3396
 CAM  H61   H  HCH2  0   0.254   0.0033   2.3672   0.8364
 CAM  H62   H  HCH2  0   0.252   0.7880   2.2304  -0.7198
 CAM  H81   H  HCH3  0   0.235  -0.6650  -2.5751   1.4131
 CAM  H82   H  HCH3  0   0.234  -2.0872  -1.7078   0.8509
 CAM  H83   H  HCH3  0   0.229  -0.8739  -2.2408  -0.2992
 CAM  H91   H  HCH3  0   0.232  -0.3427  -0.7005   3.0768
 CAM  H92   H  HCH3  0   0.235  -0.2745   0.9795   2.5676
 CAM  H93   H  HCH3  0   0.230  -1.7716   0.0746   2.4079
 CAM  H101  H  HCH3  0   0.234  -1.9492   1.7337  -1.3038
 CAM  H102  H  HCH3  0   0.231  -2.5882   0.1802  -0.7777
 CAM  H103  H  HCH3  0   0.233  -2.3675   1.4875   0.3861

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
 CAM  C1   C2    single  1.515  0.020  1.515
 CAM  C1   C6    single  1.554  0.020  1.554
 CAM  C1   C7    single  1.554  0.020  1.554
 CAM  C1   C10   single  1.509  0.020  1.509
 CAM  C2   O     double  1.208  0.020  1.208
 CAM  C2   C3    single  1.520  0.020  1.520
 CAM  C3   C4    single  1.532  0.020  1.532
 CAM  C3   H31   single  0.970  0.020  1.090
 CAM  C3   H32   single  0.970  0.020  1.090
 CAM  C4   C5    single  1.535  0.020  1.535
 CAM  C4   C7    single  1.548  0.020  1.548
 CAM  C4   H4    single  0.970  0.020  1.090
 CAM  C5   C6    single  1.547  0.020  1.547
 CAM  C5   H51   single  0.970  0.020  1.090
 CAM  C5   H52   single  0.970  0.020  1.090
 CAM  C6   H61   single  0.970  0.020  1.090
 CAM  C6   H62   single  0.970  0.020  1.090
 CAM  C7   C8    single  1.529  0.020  1.529
 CAM  C7   C9    single  1.526  0.020  1.526
 CAM  C8   H81   single  0.970  0.020  1.090
 CAM  C8   H82   single  0.970  0.020  1.090
 CAM  C8   H83   single  0.970  0.020  1.090
 CAM  C9   H91   single  0.970  0.020  1.090
 CAM  C9   H92   single  0.970  0.020  1.090
 CAM  C9   H93   single  0.970  0.020  1.090
 CAM  C10  H101  single  0.970  0.020  1.090
 CAM  C10  H102  single  0.970  0.020  1.090
 CAM  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
 CAM  C10   C1   C7    119.05  3.000
 CAM  C10   C1   C6    115.10  3.000
 CAM  C7    C1   C6    102.00  3.000
 CAM  C10   C1   C2    115.03  3.000
 CAM  C7    C1   C2    100.54  3.000
 CAM  C6    C1   C2    102.69  3.000
 CAM  C3    C2   O     126.47  3.000
 CAM  C3    C2   C1    106.80  3.000
 CAM  O     C2   C1    126.73  3.000
 CAM  H32   C3   H31   106.73  3.000
 CAM  H32   C3   C4    113.30  3.000
 CAM  H31   C3   C4    113.86  3.000
 CAM  H32   C3   C2    109.94  3.000
 CAM  H31   C3   C2    111.27  3.000
 CAM  C4    C3   C2    101.75  3.000
 CAM  H4    C4   C7    115.11  3.000
 CAM  H4    C4   C5    114.53  3.000
 CAM  C7    C4   C5    102.66  3.000
 CAM  H4    C4   C3    114.08  3.000
 CAM  C7    C4   C3    102.63  3.000
 CAM  C5    C4   C3    106.46  3.000
 CAM  H52   C5   H51   106.75  3.000
 CAM  H52   C5   C6    112.52  3.000
 CAM  H51   C5   C6    111.53  3.000
 CAM  H52   C5   C4    111.80  3.000
 CAM  H51   C5   C4    111.72  3.000
 CAM  C6    C5   C4    102.63  3.000
 CAM  H62   C6   H61   106.38  3.000
 CAM  H62   C6   C5    112.92  3.000
 CAM  H61   C6   C5    112.06  3.000
 CAM  H62   C6   C1    111.80  3.000
 CAM  H61   C6   C1    109.36  3.000
 CAM  C5    C6   C1    104.38  3.000
 CAM  C9    C7   C8    107.51  3.000
 CAM  C9    C7   C4    113.57  3.000
 CAM  C8    C7   C4    114.08  3.000
 CAM  C9    C7   C1    114.13  3.000
 CAM  C8    C7   C1    113.28  3.000
 CAM  C4    C7   C1     94.07  3.000
 CAM  H83   C8   H82   107.08  3.000
 CAM  H83   C8   H81   107.26  3.000
 CAM  H82   C8   H81   107.28  3.000
 CAM  H83   C8   C7    114.14  3.000
 CAM  H82   C8   C7    110.40  3.000
 CAM  H81   C8   C7    110.39  3.000
 CAM  H93   C9   H92   107.41  3.000
 CAM  H93   C9   H91   107.22  3.000
 CAM  H92   C9   H91   107.36  3.000
 CAM  H93   C9   C7    110.72  3.000
 CAM  H92   C9   C7    113.98  3.000
 CAM  H91   C9   C7    109.88  3.000
 CAM  H103  C10  H102  107.87  3.000
 CAM  H103  C10  H101  107.38  3.000
 CAM  H102  C10  H101  107.51  3.000
 CAM  H103  C10  C1    110.92  3.000
 CAM  H102  C10  C1    111.81  3.000
 CAM  H101  C10  C1    111.14  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
 CAM  Var_01  C4   C3  C2  C1    -0.40  30.0  1
 CAM  Var_02  C4   C5  C6  C1     3.23  30.0  1
 CAM  Var_03  H81  C8  C7  C1   168.93  30.0  3
 CAM  Var_04  H91  C9  C7  C1  -170.67  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
 CAM  chir_01  C1  C6  C2  C10  positiv
 CAM  chir_02  C4  C3  C5  C7   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
 CAM  plan-1  C1  0.020
 CAM  plan-1  C2  0.020
 CAM  plan-1  O   0.020
 CAM  plan-1  C3  0.020

