# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 17:57:45 2020
#   Inital geometry file: a 56 line input string
#   Ligand name: (1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1[C@H]2CC[C@@H]1CC(=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
 TNE  TNE  (1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-one  ligand  23  10  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TNE
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
 TNE  C1   C  CR15  0  -0.139  38.0103  30.9866  153.5855
 TNE  C2   C  CH2   0  -0.534  36.5628  31.3152  153.2137
 TNE  C3   C  C     0   0.387  35.7969  31.8713  154.3898
 TNE  O3   O  O     0  -0.406  34.9345  32.7130  154.2617
 TNE  C4   C  CH2   0  -0.533  36.1561  31.2838  155.7328
 TNE  C5   C  CR15  0  -0.139  37.6495  30.9680  155.8255
 TNE  C6   C  CH2   0  -0.470  38.5000  32.2400  155.6044
 TNE  C7   C  CH2   0  -0.469  38.7571  32.2457  154.0831
 TNE  N8   N  NR5   0  -0.398  37.9901  30.0725  154.7237
 TNE  C9   C  CH3   0  -0.529  39.2529  29.3863  154.9186
 TNE  H1   H  HCR5  0   0.251  38.5032  30.5199  152.7311
 TNE  H21  H  HCH2  0   0.275  36.0562  30.3944  152.9035
 TNE  H22  H  HCH2  0   0.261  36.5137  32.0129  152.3757
 TNE  H41  H  HCH2  0   0.274  35.5883  30.3534  155.8449
 TNE  H42  H  HCH2  0   0.261  35.8386  31.9594  156.5289
 TNE  H5   H  HCR5  0   0.252  37.8565  30.4894  156.7840
 TNE  H61  H  HCH2  0   0.248  39.4354  32.1820  156.1621
 TNE  H62  H  HCH2  0   0.244  37.9860  33.1382  155.9503
 TNE  H71  H  HCH2  0   0.244  38.3991  33.1538  153.5949
 TNE  H72  H  HCH2  0   0.248  39.8232  32.1731  153.8665
 TNE  H91  H  HCH3  0   0.236  39.1936  28.7628  155.8111
 TNE  H92  H  HCH3  0   0.202  40.1239  30.0467  155.0318
 TNE  H93  H  HCH3  0   0.236  39.4458  28.7301  154.0689

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
 TNE  C1  C2   single  1.530  0.020  1.530
 TNE  C1  C7   single  1.546  0.020  1.546
 TNE  C1  N8   single  1.460  0.020  1.460
 TNE  C1  H1   single  0.970  0.020  1.090
 TNE  C2  C3   single  1.510  0.020  1.510
 TNE  C2  H21  single  0.970  0.020  1.090
 TNE  C2  H22  single  0.970  0.020  1.090
 TNE  C3  O3   double  1.212  0.020  1.212
 TNE  C3  C4   single  1.509  0.020  1.509
 TNE  C4  C5   single  1.529  0.020  1.529
 TNE  C4  H41  single  0.970  0.020  1.090
 TNE  C4  H42  single  0.970  0.020  1.090
 TNE  C5  C6   single  1.546  0.020  1.546
 TNE  C5  N8   single  1.460  0.020  1.460
 TNE  C5  H5   single  0.970  0.020  1.090
 TNE  C6  C7   single  1.543  0.020  1.543
 TNE  C6  H61  single  0.970  0.020  1.090
 TNE  C6  H62  single  0.970  0.020  1.090
 TNE  C7  H71  single  0.970  0.020  1.090
 TNE  C7  H72  single  0.970  0.020  1.090
 TNE  N8  C9   single  1.450  0.020  1.450
 TNE  C9  H91  single  0.970  0.020  1.090
 TNE  C9  H92  single  0.970  0.020  1.090
 TNE  C9  H93  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
 TNE  H1   C1  N8   110.42  3.000
 TNE  H1   C1  C7   112.46  3.000
 TNE  N8   C1  C7   105.40  3.000
 TNE  H1   C1  C2   109.20  3.000
 TNE  N8   C1  C2   108.11  3.000
 TNE  C7   C1  C2   111.11  3.000
 TNE  H22  C2  H21  107.40  3.000
 TNE  H22  C2  C3   109.87  3.000
 TNE  H21  C2  C3   107.19  3.000
 TNE  H22  C2  C1   111.49  3.000
 TNE  H21  C2  C1   109.00  3.000
 TNE  C3   C2  C1   111.70  3.000
 TNE  C4   C3  O3   122.26  3.000
 TNE  C4   C3  C2   115.41  3.000
 TNE  O3   C3  C2   122.31  3.000
 TNE  H42  C4  H41  107.48  3.000
 TNE  H42  C4  C5   111.57  3.000
 TNE  H41  C4  C5   108.94  3.000
 TNE  H42  C4  C3   109.81  3.000
 TNE  H41  C4  C3   107.35  3.000
 TNE  C5   C4  C3   111.51  3.000
 TNE  H5   C5  N8   110.46  3.000
 TNE  H5   C5  C6   112.46  3.000
 TNE  N8   C5  C6   105.57  3.000
 TNE  H5   C5  C4   109.21  3.000
 TNE  N8   C5  C4   107.98  3.000
 TNE  C6   C5  C4   111.02  3.000
 TNE  H62  C6  H61  106.60  3.000
 TNE  H62  C6  C7   112.83  3.000
 TNE  H61  C6  C7   111.19  3.000
 TNE  H62  C6  C5   111.89  3.000
 TNE  H61  C6  C5   110.79  3.000
 TNE  C7   C6  C5   103.63  3.000
 TNE  H72  C7  H71  106.69  3.000
 TNE  H72  C7  C6   111.01  3.000
 TNE  H71  C7  C6   112.92  3.000
 TNE  H72  C7  C1   110.74  3.000
 TNE  H71  C7  C1   112.04  3.000
 TNE  C6   C7  C1   103.53  3.000
 TNE  C9   N8  C5   113.07  3.000
 TNE  C9   N8  C1   112.89  3.000
 TNE  C5   N8  C1   101.98  3.000
 TNE  H93  C9  H92  107.56  3.000
 TNE  H93  C9  H91  107.66  3.000
 TNE  H92  C9  H91  107.61  3.000
 TNE  H93  C9  N8   109.50  3.000
 TNE  H92  C9  N8   114.81  3.000
 TNE  H91  C9  N8   109.46  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
 TNE  Var_01  C4   C3  C2  C1  -35.46  30.0  1
 TNE  Var_02  C5   C6  C7  C1    0.77  30.0  3
 TNE  Var_03  C5   C4  C3  C2   35.79  30.0  1
 TNE  Var_04  H91  C9  N8  C1  176.90  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
 TNE  chir_01  C1  C2  C7  N8  negativ
 TNE  chir_02  C5  N8  C6  C4  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
 TNE  plan-1  C2  0.020
 TNE  plan-1  C3  0.020
 TNE  plan-1  O3  0.020
 TNE  plan-1  C4  0.020

