# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 14:49:39 2022
#   Inital geometry file: a 64 line input string
#   Ligand name: (1R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptane-2-thione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)[C@@H]2CC[C@@]1(C)C(=S)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
 TCM  TCM  (1R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptane-2-thione  ligand  27  11  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_TCM
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
 TCM  C1    C  CT    0  -0.089  46.0967  44.2009  13.0411
 TCM  C2    C  C     0   0.042  46.9393  45.4413  13.1427
 TCM  C3    C  CH2   0  -0.471  47.3937  45.5346  14.5765
 TCM  C4    C  CH1   0  -0.247  46.7406  44.3051  15.2147
 TCM  C5    C  CH2   0  -0.440  45.2416  44.6158  15.3050
 TCM  C6    C  CH2   0  -0.435  44.8074  44.5973  13.8222
 TCM  C7    C  CT    0  -0.033  46.8128  43.2709  14.0687
 TCM  C8    C  CH3   0  -0.654  48.2337  42.8947  13.6513
 TCM  C9    C  CH3   0  -0.663  46.0598  41.9739  14.3501
 TCM  C10   C  CH3   0  -0.674  45.8471  43.6717  11.6521
 TCM  S2    S  S1    0  -0.230  47.2855  46.4941  11.9593
 TCM  H31   H  HCH2  0   0.287  48.4850  45.5107  14.6197
 TCM  H32   H  HCH2  0   0.280  47.0901  46.4820  15.0282
 TCM  H4    H  HCH1  0   0.237  47.2014  43.9967  16.1540
 TCM  H51   H  HCH2  0   0.245  44.7041  43.8681  15.8886
 TCM  H52   H  HCH2  0   0.241  45.0598  45.5803  15.7809
 TCM  H61   H  HCH2  0   0.251  44.4060  45.5517  13.4778
 TCM  H62   H  HCH2  0   0.255  44.0372  43.8481  13.6310
 TCM  H81   H  HCH3  0   0.234  48.7373  42.3644  14.4616
 TCM  H82   H  HCH3  0   0.233  48.2119  42.2262  12.7889
 TCM  H83   H  HCH3  0   0.232  48.8595  43.7443  13.3773
 TCM  H91   H  HCH3  0   0.233  46.5306  41.4446  15.1812
 TCM  H92   H  HCH3  0   0.237  45.0107  42.1130  14.6051
 TCM  H93   H  HCH3  0   0.231  46.0999  41.3143  13.4818
 TCM  H101  H  HCH3  0   0.234  45.2377  42.7677  11.6914
 TCM  H102  H  HCH3  0   0.233  45.3179  44.4039  11.0418
 TCM  H103  H  HCH3  0   0.231  46.7805  43.4309  11.1420

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
 TCM  C1   C2    single  1.503  0.020  1.503
 TCM  C1   C6    single  1.559  0.020  1.559
 TCM  C1   C7    single  1.560  0.020  1.560
 TCM  C1   C10   single  1.507  0.020  1.507
 TCM  C2   C3    single  1.507  0.020  1.507
 TCM  C2   S2    double  1.621  0.020  1.621
 TCM  C3   C4    single  1.531  0.020  1.531
 TCM  C3   H31   single  0.970  0.020  1.090
 TCM  C3   H32   single  0.970  0.020  1.090
 TCM  C4   C5    single  1.534  0.020  1.534
 TCM  C4   C7    single  1.545  0.020  1.545
 TCM  C4   H4    single  0.970  0.020  1.090
 TCM  C5   C6    single  1.545  0.020  1.545
 TCM  C5   H51   single  0.970  0.020  1.090
 TCM  C5   H52   single  0.970  0.020  1.090
 TCM  C6   H61   single  0.970  0.020  1.090
 TCM  C6   H62   single  0.970  0.020  1.090
 TCM  C7   C8    single  1.528  0.020  1.528
 TCM  C7   C9    single  1.526  0.020  1.526
 TCM  C8   H81   single  0.970  0.020  1.090
 TCM  C8   H82   single  0.970  0.020  1.090
 TCM  C8   H83   single  0.970  0.020  1.090
 TCM  C9   H91   single  0.970  0.020  1.090
 TCM  C9   H92   single  0.970  0.020  1.090
 TCM  C9   H93   single  0.970  0.020  1.090
 TCM  C10  H101  single  0.970  0.020  1.090
 TCM  C10  H102  single  0.970  0.020  1.090
 TCM  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
 TCM  C10   C1   C7    118.27  3.000
 TCM  C10   C1   C6    114.47  3.000
 TCM  C7    C1   C6    101.61  3.000
 TCM  C10   C1   C2    116.42  3.000
 TCM  C7    C1   C2    100.96  3.000
 TCM  C6    C1   C2    102.71  3.000
 TCM  S2    C2   C3    126.15  3.000
 TCM  S2    C2   C1    127.32  3.000
 TCM  C3    C2   C1    106.52  3.000
 TCM  H32   C3   H31   106.27  3.000
 TCM  H32   C3   C4    113.92  3.000
 TCM  H31   C3   C4    113.08  3.000
 TCM  H32   C3   C2    111.30  3.000
 TCM  H31   C3   C2    109.72  3.000
 TCM  C4    C3   C2    102.60  3.000
 TCM  H4    C4   C7    115.45  3.000
 TCM  H4    C4   C5    114.80  3.000
 TCM  C7    C4   C5    103.00  3.000
 TCM  H4    C4   C3    113.94  3.000
 TCM  C7    C4   C3    102.02  3.000
 TCM  C5    C4   C3    106.18  3.000
 TCM  H52   C5   H51   106.90  3.000
 TCM  H52   C5   C6    112.48  3.000
 TCM  H51   C5   C6    111.53  3.000
 TCM  H52   C5   C4    111.58  3.000
 TCM  H51   C5   C4    111.99  3.000
 TCM  C6    C5   C4    102.46  3.000
 TCM  H62   C6   H61   106.59  3.000
 TCM  H62   C6   C5    112.00  3.000
 TCM  H61   C6   C5    113.32  3.000
 TCM  H62   C6   C1    108.75  3.000
 TCM  H61   C6   C1    111.62  3.000
 TCM  C5    C6   C1    104.57  3.000
 TCM  C9    C7   C8    107.46  3.000
 TCM  C9    C7   C4    114.14  3.000
 TCM  C8    C7   C4    114.25  3.000
 TCM  C9    C7   C1    113.68  3.000
 TCM  C8    C7   C1    113.19  3.000
 TCM  C4    C7   C1     93.90  3.000
 TCM  H83   C8   H82   106.87  3.000
 TCM  H83   C8   H81   107.48  3.000
 TCM  H82   C8   H81   107.35  3.000
 TCM  H83   C8   C7    114.24  3.000
 TCM  H82   C8   C7    110.37  3.000
 TCM  H81   C8   C7    110.24  3.000
 TCM  H93   C9   H92   107.39  3.000
 TCM  H93   C9   H91   107.26  3.000
 TCM  H92   C9   H91   107.40  3.000
 TCM  H93   C9   C7    110.43  3.000
 TCM  H92   C9   C7    114.22  3.000
 TCM  H91   C9   C7    109.85  3.000
 TCM  H103  C10  H102  107.57  3.000
 TCM  H103  C10  H101  108.18  3.000
 TCM  H102  C10  H101  107.79  3.000
 TCM  H103  C10  C1    111.52  3.000
 TCM  H102  C10  C1    111.12  3.000
 TCM  H101  C10  C1    110.50  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
 TCM  Var_01  C4   C3  C2  C1    -0.64  30.0  1
 TCM  Var_02  C4   C5  C6  C1     2.92  30.0  1
 TCM  Var_03  H81  C8  C7  C1   172.06  30.0  3
 TCM  Var_04  H91  C9  C7  C1  -171.43  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
 TCM  chir_01  C1  C6  C2  C10  positiv
 TCM  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
 TCM  plan-1  C1  0.020
 TCM  plan-1  C2  0.020
 TCM  plan-1  C3  0.020
 TCM  plan-1  S2  0.020

