# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 09:53:29 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: tricyclo[3.3.1.1~3,7~]decane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C1C2CC3CC1CC(C2)C3
#
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
 ADM  ADM  tricyclo[3.3.1.1~3,7~]decane  ligand  26  10  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_ADM
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
 ADM  C1    C  CR16  0  -0.244  -1.5164   0.1799   0.2520
 ADM  C2    C  C     0  -0.418  -0.7086   1.0120   1.2523
 ADM  C3    C  CR16  0  -0.245   0.7889   0.8362   0.9810
 ADM  C4    C  CH2   0  -0.418   1.1066   1.2960  -0.4443
 ADM  C5    C  CH1   0  -0.245   0.3049   0.4588  -1.4453
 ADM  C6    C  CH2   0  -0.418   0.6754  -1.0187  -1.2873
 ADM  C7    C  CR16  0  -0.245   0.3542  -1.4811   0.1362
 ADM  C8    C  C     0  -0.419  -1.1425  -1.2967   0.4058
 ADM  C9    C  CH2   0  -0.418  -1.1915   0.6395  -1.1720
 ADM  C10   C  C     0  -0.418   1.1594  -0.6419   1.1326
 ADM  H1    H  HCR6  0   0.219  -2.5860   0.3088   0.4457
 ADM  H21   H  H     0   0.218  -0.9860   2.0686   1.1754
 ADM  H22   H  H     0   0.218  -0.9420   0.6977   2.2750
 ADM  H3    H  HCR6  0   0.218   1.3631   1.4329   1.6963
 ADM  H41   H  HCH2  0   0.218   0.8623   2.3573  -0.5609
 ADM  H42   H  HCH2  0   0.218   2.1793   1.1981  -0.6418
 ADM  H5    H  HCH1  0   0.219   0.5330   0.7889  -2.4635
 ADM  H61   H  HCH2  0   0.218   1.7398  -1.1641  -1.4999
 ADM  H62   H  HCH2  0   0.218   0.1258  -1.6244  -2.0155
 ADM  H7    H  HCR6  0   0.218   0.6203  -2.5371   0.2471
 ADM  H81   H  H     0   0.218  -1.3873  -1.6457   1.4145
 ADM  H82   H  H     0   0.218  -1.7279  -1.9087  -0.2882
 ADM  H91   H  HCH2  0   0.218  -1.7780   0.0653  -1.8970
 ADM  H92   H  HCH2  0   0.218  -1.4748   1.6894  -1.3018
 ADM  H101  H  H     0   0.218   0.9594  -0.9775   2.1559
 ADM  H102  H  H     0   0.218   2.2322  -0.7813   0.9618

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
 ADM  C1   C2    single  1.531  0.020  1.531
 ADM  C1   C8    single  1.531  0.020  1.531
 ADM  C1   C9    single  1.531  0.020  1.531
 ADM  C1   H1    single  0.970  0.020  1.090
 ADM  C2   C3    single  1.532  0.020  1.532
 ADM  C2   H21   single  0.970  0.020  1.090
 ADM  C2   H22   single  0.970  0.020  1.090
 ADM  C3   C4    single  1.531  0.020  1.531
 ADM  C3   C10   single  1.531  0.020  1.531
 ADM  C3   H3    single  0.970  0.020  1.090
 ADM  C4   C5    single  1.532  0.020  1.532
 ADM  C4   H41   single  0.970  0.020  1.090
 ADM  C4   H42   single  0.970  0.020  1.090
 ADM  C5   C6    single  1.531  0.020  1.531
 ADM  C5   C9    single  1.532  0.020  1.532
 ADM  C5   H5    single  0.970  0.020  1.090
 ADM  C6   C7    single  1.531  0.020  1.531
 ADM  C6   H61   single  0.970  0.020  1.090
 ADM  C6   H62   single  0.970  0.020  1.090
 ADM  C7   C8    single  1.532  0.020  1.532
 ADM  C7   C10   single  1.531  0.020  1.531
 ADM  C7   H7    single  0.970  0.020  1.090
 ADM  C8   H81   single  0.970  0.020  1.090
 ADM  C8   H82   single  0.970  0.020  1.090
 ADM  C9   H91   single  0.970  0.020  1.090
 ADM  C9   H92   single  0.970  0.020  1.090
 ADM  C10  H101  single  0.970  0.020  1.090
 ADM  C10  H102  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
 ADM  H1    C1   C9    109.66  3.000
 ADM  H1    C1   C8    109.54  3.000
 ADM  C9    C1   C8    109.33  3.000
 ADM  H1    C1   C2    109.62  3.000
 ADM  C9    C1   C2    109.42  3.000
 ADM  C8    C1   C2    109.25  3.000
 ADM  H22   C2   H21   106.77  3.000
 ADM  H22   C2   C3    109.92  3.000
 ADM  H21   C2   C3    110.24  3.000
 ADM  H22   C2   C1    109.98  3.000
 ADM  H21   C2   C1    110.17  3.000
 ADM  C3    C2   C1    109.72  3.000
 ADM  H3    C3   C10   109.55  3.000
 ADM  H3    C3   C4    109.62  3.000
 ADM  C10   C3   C4    109.38  3.000
 ADM  H3    C3   C2    109.55  3.000
 ADM  C10   C3   C2    109.26  3.000
 ADM  C4    C3   C2    109.47  3.000
 ADM  H42   C4   H41   106.62  3.000
 ADM  H42   C4   C5    110.24  3.000
 ADM  H41   C4   C5    110.08  3.000
 ADM  H42   C4   C3    110.14  3.000
 ADM  H41   C4   C3    110.11  3.000
 ADM  C5    C4   C3    109.61  3.000
 ADM  H5    C5   C9    109.52  3.000
 ADM  H5    C5   C6    109.66  3.000
 ADM  C9    C5   C6    109.37  3.000
 ADM  H5    C5   C4    109.52  3.000
 ADM  C9    C5   C4    109.29  3.000
 ADM  C6    C5   C4    109.47  3.000
 ADM  H62   C6   H61   106.58  3.000
 ADM  H62   C6   C7    110.24  3.000
 ADM  H61   C6   C7    110.14  3.000
 ADM  H62   C6   C5    110.09  3.000
 ADM  H61   C6   C5    110.07  3.000
 ADM  C7    C6   C5    109.67  3.000
 ADM  H7    C7   C10   109.57  3.000
 ADM  H7    C7   C8    109.62  3.000
 ADM  C10   C7   C8    109.46  3.000
 ADM  H7    C7   C6    109.55  3.000
 ADM  C10   C7   C6    109.22  3.000
 ADM  C8    C7   C6    109.41  3.000
 ADM  H82   C8   H81   106.62  3.000
 ADM  H82   C8   C7    110.09  3.000
 ADM  H81   C8   C7    110.01  3.000
 ADM  H82   C8   C1    110.18  3.000
 ADM  H81   C8   C1    110.20  3.000
 ADM  C7    C8   C1    109.70  3.000
 ADM  H92   C9   H91   106.60  3.000
 ADM  H92   C9   C5    110.16  3.000
 ADM  H91   C9   C5    110.07  3.000
 ADM  H92   C9   C1    110.07  3.000
 ADM  H91   C9   C1    110.16  3.000
 ADM  C5    C9   C1    109.74  3.000
 ADM  H102  C10  H101  106.59  3.000
 ADM  H102  C10  C7    110.11  3.000
 ADM  H101  C10  C7    110.12  3.000
 ADM  H102  C10  C3    110.15  3.000
 ADM  H101  C10  C3    110.12  3.000
 ADM  C7    C10  C3    109.71  3.000

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
 ADM  chir_01  C1  C2  C8  C9   positiv
 ADM  chir_02  C3  C2  C4  C10  positiv
 ADM  chir_03  C5  C4  C6  C9   negativ
 ADM  chir_04  C7  C6  C8  C10  positiv

