# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 16:09:12 2020
#   Inital geometry file: a 63 line input string
#   Ligand name: (1R,5R)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1=CC[C@@H]2C[C@H]1C2(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
 TMH  TMH  (1R,5R)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene  ligand  26  10  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_TMH
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
 TMH  C3    C  CR16  0  -0.332  -1.5135   0.9615   0.4188
 TMH  C2    C  CR6   0   0.199  -1.4388  -0.2429  -0.1484
 TMH  C1    C  C     0  -0.346  -0.0969  -0.6441  -0.7156
 TMH  C6    C  C     0  -0.419   0.4327   0.5623  -1.5249
 TMH  C5    C  C     0  -0.252   0.9017   1.1258  -0.1673
 TMH  C4    C  C     0  -0.446  -0.2817   1.8212   0.5075
 TMH  C7    C  C     0   0.008   1.0362  -0.3472   0.3181
 TMH  C8    C  CH3   0  -0.657   2.3652  -0.9735  -0.0986
 TMH  C9    C  CH3   0  -0.660   0.8091  -0.6645   1.7866
 TMH  C10   C  CH3   0  -0.733  -2.5795  -1.1989  -0.2648
 TMH  H3    H  HCR6  0   0.223  -2.4435   1.3329   0.8374
 TMH  H1    H  H     0   0.218  -0.1155  -1.6314  -1.1844
 TMH  H61   H  H     0   0.236   1.2575   0.3148  -2.1909
 TMH  H62   H  H     0   0.226  -0.3044   1.1420  -2.0836
 TMH  H5    H  H     0   0.219   1.7977   1.7518  -0.1452
 TMH  H41   H  H     0   0.237  -0.4601   2.7929   0.0332
 TMH  H42   H  H     0   0.232  -0.0506   2.0437   1.5558
 TMH  H81   H  HCH3  0   0.230   2.6051  -0.8350  -1.1525
 TMH  H82   H  HCH3  0   0.223   3.1865  -0.5467   0.4819
 TMH  H83   H  HCH3  0   0.223   2.3551  -2.0494   0.0911
 TMH  H91   H  HCH3  0   0.220   0.7932  -1.7459   1.9429
 TMH  H92   H  HCH3  0   0.218   1.6256  -0.2618   2.3911
 TMH  H93   H  HCH3  0   0.232  -0.1236  -0.2634   2.1783
 TMH  H101  H  HCH3  0   0.235  -3.4930  -0.8045   0.1806
 TMH  H102  H  HCH3  0   0.233  -2.7878  -1.4390  -1.3111
 TMH  H103  H  HCH3  0   0.233  -2.3434  -2.1464   0.2271

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
 TMH  C3   C2    double  1.333  0.020  1.333
 TMH  C3   C4    single  1.505  0.020  1.505
 TMH  C3   H3    single  0.930  0.020  1.080
 TMH  C2   C1    single  1.511  0.020  1.511
 TMH  C2   C10   single  1.493  0.020  1.493
 TMH  C1   C6    single  1.546  0.020  1.546
 TMH  C1   C7    single  1.562  0.020  1.562
 TMH  C1   H1    single  0.970  0.020  1.090
 TMH  C6   C5    single  1.543  0.020  1.543
 TMH  C6   H61   single  0.970  0.020  1.090
 TMH  C6   H62   single  0.970  0.020  1.090
 TMH  C5   C4    single  1.530  0.020  1.530
 TMH  C5   C7    single  1.557  0.020  1.557
 TMH  C5   H5    single  0.970  0.020  1.090
 TMH  C4   H41   single  0.970  0.020  1.090
 TMH  C4   H42   single  0.970  0.020  1.090
 TMH  C7   C8    single  1.527  0.020  1.527
 TMH  C7   C9    single  1.519  0.020  1.519
 TMH  C8   H81   single  0.970  0.020  1.090
 TMH  C8   H82   single  0.970  0.020  1.090
 TMH  C8   H83   single  0.970  0.020  1.090
 TMH  C9   H91   single  0.970  0.020  1.090
 TMH  C9   H92   single  0.970  0.020  1.090
 TMH  C9   H93   single  0.970  0.020  1.090
 TMH  C10  H101  single  0.970  0.020  1.090
 TMH  C10  H102  single  0.970  0.020  1.090
 TMH  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
 TMH  H3    C3   C4    118.89  3.000
 TMH  H3    C3   C2    121.41  3.000
 TMH  C4    C3   C2    119.69  3.000
 TMH  C10   C2   C1    118.64  3.000
 TMH  C10   C2   C3    124.66  3.000
 TMH  C1    C2   C3    116.70  3.000
 TMH  H1    C1   C7    117.89  3.000
 TMH  H1    C1   C6    119.08  3.000
 TMH  C7    C1   C6     87.11  3.000
 TMH  H1    C1   C2    112.69  3.000
 TMH  C7    C1   C2    110.20  3.000
 TMH  C6    C1   C2    107.07  3.000
 TMH  H62   C6   H61   108.61  3.000
 TMH  H62   C6   C5    117.49  3.000
 TMH  H61   C6   C5    113.02  3.000
 TMH  H62   C6   C1    116.80  3.000
 TMH  H61   C6   C1    113.72  3.000
 TMH  C5    C6   C1     85.90  3.000
 TMH  H5    C5   C7    117.69  3.000
 TMH  H5    C5   C4    111.39  3.000
 TMH  C7    C5   C4    111.07  3.000
 TMH  H5    C5   C6    118.43  3.000
 TMH  C7    C5   C6     87.42  3.000
 TMH  C4    C5   C6    108.61  3.000
 TMH  H42   C4   H41   105.56  3.000
 TMH  H42   C4   C5    110.55  3.000
 TMH  H41   C4   C5    109.76  3.000
 TMH  H42   C4   C3    110.18  3.000
 TMH  H41   C4   C3    110.36  3.000
 TMH  C5    C4   C3    110.33  3.000
 TMH  C9    C7   C8    107.95  3.000
 TMH  C9    C7   C5    119.08  3.000
 TMH  C8    C7   C5    112.22  3.000
 TMH  C9    C7   C1    119.43  3.000
 TMH  C8    C7   C1    111.89  3.000
 TMH  C5    C7   C1     84.88  3.000
 TMH  H83   C8   H82   107.42  3.000
 TMH  H83   C8   H81   107.16  3.000
 TMH  H82   C8   H81   107.39  3.000
 TMH  H83   C8   C7    110.39  3.000
 TMH  H82   C8   C7    110.43  3.000
 TMH  H81   C8   C7    113.79  3.000
 TMH  H93   C9   H92   107.78  3.000
 TMH  H93   C9   H91   107.51  3.000
 TMH  H92   C9   H91   107.24  3.000
 TMH  H93   C9   C7    113.52  3.000
 TMH  H92   C9   C7    110.24  3.000
 TMH  H91   C9   C7    110.31  3.000
 TMH  H103  C10  H102  106.34  3.000
 TMH  H103  C10  H101  108.09  3.000
 TMH  H102  C10  H101  108.11  3.000
 TMH  H103  C10  C2    110.78  3.000
 TMH  H102  C10  C2    111.15  3.000
 TMH  H101  C10  C2    112.13  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
 TMH  Var_01  C5    C4   C3  C2   2.37  30.0  1
 TMH  Var_02  C4    C3   C2  C1  -2.04  30.0  1
 TMH  Var_03  H101  C10  C2  C3  -0.62  30.0  3
 TMH  Var_04  H81   C8   C7  C1  44.41  30.0  3
 TMH  Var_05  H91   C9   C7  C1  70.36  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
 TMH  chir_01  C1  C2  C6  C7  negativ
 TMH  chir_02  C5  C6  C4  C7  negativ

