# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 20:37:39 2020
#   Inital geometry file: a 63 line input string
#   Ligand name: (1s,4s)-1,7,7-trimethylbicyclo[2.2.1]heptane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC12CCC(CC1)C2(C)C
#
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
 CAE  CAE  (1s,4s)-1,7,7-trimethylbicyclo[2.2.1]heptane  ligand  28  10  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CAE
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
 CAE  C1    C  CT    0  -0.025   0.8027   0.0261   0.3826
 CAE  C2    C  CH2   0  -0.435   1.0590   1.2840  -0.4636
 CAE  C3    C  CH2   0  -0.439  -0.0909   1.2537  -1.5021
 CAE  C4    C  CH1   0  -0.223  -0.9157   0.0287  -1.0790
 CAE  C5    C  CH2   0  -0.443  -0.1286  -1.2168  -1.4989
 CAE  C6    C  CH2   0  -0.435   1.0915  -1.1760  -0.5461
 CAE  C7    C  CT    0  -0.029  -0.7520   0.0113   0.4554
 CAE  C8    C  CH3   0  -0.667  -1.3231  -1.2345   1.1330
 CAE  C9    C  CH3   0  -0.663  -1.3683   1.2191   1.1601
 CAE  C10   C  CH3   0  -0.676   1.5531  -0.0225   1.6950
 CAE  H21   H  HCH2  0   0.224   1.0099   2.1829   0.1553
 CAE  H22   H  HCH2  0   0.225   2.0509   1.2747  -0.9209
 CAE  H31   H  HCH2  0   0.229  -0.6799   2.1728  -1.4888
 CAE  H32   H  HCH2  0   0.224   0.2740   1.1427  -2.5248
 CAE  H4    H  HCH1  0   0.210  -1.9503   0.0453  -1.4300
 CAE  H51   H  HCH2  0   0.228  -0.7207  -2.1232  -1.3567
 CAE  H52   H  HCH2  0   0.225   0.1574  -1.1904  -2.5517
 CAE  H61   H  HCH2  0   0.224   2.0264  -1.0093  -1.0874
 CAE  H62   H  HCH2  0   0.227   1.2203  -2.1092   0.0076
 CAE  H81   H  HCH3  0   0.225  -2.3990  -1.3052   0.9546
 CAE  H82   H  HCH3  0   0.231  -0.8770  -2.1709   0.8011
 CAE  H83   H  HCH3  0   0.223  -1.1829  -1.1779   2.2147
 CAE  H91   H  HCH3  0   0.223  -2.4557   1.2029   1.0521
 CAE  H92   H  HCH3  0   0.222  -1.1569   1.1866   2.2319
 CAE  H93   H  HCH3  0   0.231  -1.0214   2.1821   0.7875
 CAE  H101  H  HCH3  0   0.222   2.6252  -0.1561   1.5311
 CAE  H102  H  HCH3  0   0.219   1.4242   0.8931   2.2774
 CAE  H103  H  HCH3  0   0.222   1.2185  -0.8592   2.3117

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
 CAE  C1   C2    single  1.538  0.020  1.538
 CAE  C1   C6    single  1.546  0.020  1.546
 CAE  C1   C7    single  1.556  0.020  1.556
 CAE  C1   C10   single  1.513  0.020  1.513
 CAE  C2   C3    single  1.550  0.020  1.550
 CAE  C2   H21   single  0.970  0.020  1.090
 CAE  C2   H22   single  0.970  0.020  1.090
 CAE  C3   C4    single  1.536  0.020  1.536
 CAE  C3   H31   single  0.970  0.020  1.090
 CAE  C3   H32   single  0.970  0.020  1.090
 CAE  C4   C5    single  1.532  0.020  1.532
 CAE  C4   C7    single  1.543  0.020  1.543
 CAE  C4   H4    single  0.970  0.020  1.090
 CAE  C5   C6    single  1.549  0.020  1.549
 CAE  C5   H51   single  0.970  0.020  1.090
 CAE  C5   H52   single  0.970  0.020  1.090
 CAE  C6   H61   single  0.970  0.020  1.090
 CAE  C6   H62   single  0.970  0.020  1.090
 CAE  C7   C8    single  1.529  0.020  1.529
 CAE  C7   C9    single  1.528  0.020  1.528
 CAE  C8   H81   single  0.970  0.020  1.090
 CAE  C8   H82   single  0.970  0.020  1.090
 CAE  C8   H83   single  0.970  0.020  1.090
 CAE  C9   H91   single  0.970  0.020  1.090
 CAE  C9   H92   single  0.970  0.020  1.090
 CAE  C9   H93   single  0.970  0.020  1.090
 CAE  C10  H101  single  0.970  0.020  1.090
 CAE  C10  H102  single  0.970  0.020  1.090
 CAE  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
 CAE  C10   C1   C7    117.04  3.000
 CAE  C10   C1   C6    113.80  3.000
 CAE  C7    C1   C6    101.96  3.000
 CAE  C10   C1   C2    114.90  3.000
 CAE  C7    C1   C2    101.54  3.000
 CAE  C6    C1   C2    105.92  3.000
 CAE  H22   C2   H21   106.55  3.000
 CAE  H22   C2   C3    113.15  3.000
 CAE  H21   C2   C3    111.24  3.000
 CAE  H22   C2   C1    112.02  3.000
 CAE  H21   C2   C1    110.73  3.000
 CAE  C3    C2   C1    103.25  3.000
 CAE  H32   C3   H31   106.11  3.000
 CAE  H32   C3   C4    110.88  3.000
 CAE  H31   C3   C4    112.22  3.000
 CAE  H32   C3   C2    112.45  3.000
 CAE  H31   C3   C2    112.07  3.000
 CAE  C4    C3   C2    103.26  3.000
 CAE  H4    C4   C7    114.84  3.000
 CAE  H4    C4   C5    114.25  3.000
 CAE  C7    C4   C5    102.06  3.000
 CAE  H4    C4   C3    114.06  3.000
 CAE  C7    C4   C3    103.06  3.000
 CAE  C5    C4   C3    107.28  3.000
 CAE  H52   C5   H51   106.72  3.000
 CAE  H52   C5   C6    112.73  3.000
 CAE  H51   C5   C6    111.65  3.000
 CAE  H52   C5   C4    112.30  3.000
 CAE  H51   C5   C4    111.14  3.000
 CAE  C6    C5   C4    102.40  3.000
 CAE  H62   C6   H61   106.29  3.000
 CAE  H62   C6   C5    112.47  3.000
 CAE  H61   C6   C5    111.91  3.000
 CAE  H62   C6   C1    112.43  3.000
 CAE  H61   C6   C1    109.79  3.000
 CAE  C5    C6   C1    104.05  3.000
 CAE  C9    C7   C8    106.80  3.000
 CAE  C9    C7   C4    114.00  3.000
 CAE  C8    C7   C4    114.22  3.000
 CAE  C9    C7   C1    114.64  3.000
 CAE  C8    C7   C1    113.68  3.000
 CAE  C4    C7   C1     93.40  3.000
 CAE  H83   C8   H82   107.09  3.000
 CAE  H83   C8   H81   106.94  3.000
 CAE  H82   C8   H81   107.33  3.000
 CAE  H83   C8   C7    110.41  3.000
 CAE  H82   C8   C7    114.37  3.000
 CAE  H81   C8   C7    110.37  3.000
 CAE  H93   C9   H92   107.47  3.000
 CAE  H93   C9   H91   107.23  3.000
 CAE  H92   C9   H91   106.80  3.000
 CAE  H93   C9   C7    114.37  3.000
 CAE  H92   C9   C7    110.53  3.000
 CAE  H91   C9   C7    110.12  3.000
 CAE  H103  C10  H102  107.76  3.000
 CAE  H103  C10  H101  106.96  3.000
 CAE  H102  C10  H101  107.34  3.000
 CAE  H103  C10  C1    111.26  3.000
 CAE  H102  C10  C1    112.15  3.000
 CAE  H101  C10  C1    111.13  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
 CAE  Var_01  C4   C3  C2  C1     3.12  30.0  1
 CAE  Var_02  C4   C5  C6  C1     4.32  30.0  1
 CAE  Var_03  H81  C8  C7  C1  -167.00  30.0  3
 CAE  Var_04  H91  C9  C7  C1   172.39  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
 CAE  chir_01  C1  C6  C2  C10  positiv
 CAE  chir_02  C4  C3  C5  C7   negativ

