# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 07:34:30 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: (3S)-3-(methylsulfanyl)-1-azabicyclo[2.2.2]octane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CS[C@@H]1CN2CCC1CC2
#
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
 MHT  MHT  (3S)-3-(methylsulfanyl)-1-azabicyclo[2.2.2]octane  ligand  25  10  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_MHT
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
 MHT  N1   N  NT    0  -0.393  -1.4315  -1.0131  -0.6877
 MHT  C2   C  CH2   0  -0.302  -0.1023  -1.3301  -0.1922
 MHT  C3   C  CH1   0  -0.379   0.4977  -0.1597   0.6293
 MHT  S3   S  S2    0  -0.039   2.0015   0.5541  -0.1105
 MHT  C4   C  CH1   0  -0.254  -0.5797   0.9236   0.7506
 MHT  C5   C  CH2   0  -0.460  -0.9818   1.4294  -0.6364
 MHT  C6   C  CH2   0  -0.325  -1.3743   0.2030  -1.4922
 MHT  C7   C  CH2   0  -0.327  -2.3364  -0.8149   0.4385
 MHT  C8   C  CH2   0  -0.454  -1.8090   0.2797   1.3979
 MHT  CM   C  CH3   0  -0.767   3.1444  -0.8279   0.1051
 MHT  H2   H  HCH2  0   0.246  -0.1672  -2.2293   0.4258
 MHT  H2A  H  HCH2  0   0.242   0.5365  -1.5782  -1.0441
 MHT  H3   H  HCH1  0   0.276   0.7708  -0.4994   1.6322
 MHT  H4   H  HCH1  0   0.247  -0.2140   1.7443   1.3709
 MHT  H5   H  HCH2  0   0.237  -1.8206   2.1216  -0.5320
 MHT  H5A  H  HCH2  0   0.240  -0.1724   1.9918  -1.1066
 MHT  H6   H  HCH2  0   0.234  -0.6471   0.0436  -2.2917
 MHT  H6A  H  HCH2  0   0.237  -2.3468   0.3530  -1.9667
 MHT  H7   H  HCH2  0   0.236  -3.3184  -0.5475   0.0414
 MHT  H7A  H  HCH2  0   0.238  -2.4550  -1.7673   0.9598
 MHT  H8   H  HCH2  0   0.234  -1.5441  -0.1412   2.3710
 MHT  H8A  H  HCH2  0   0.239  -2.5693   1.0431   1.5785
 MHT  HM   H  HCH3  0   0.273   4.1041  -0.5284  -0.3124
 MHT  HMA  H  HCH3  0   0.259   3.2831  -1.0667   1.1587
 MHT  HMB  H  HCH3  0   0.261   2.8041  -1.7170  -0.4247

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
 MHT  C6  N1   single  1.459  0.020  1.459
 MHT  N1  C7   single  1.458  0.020  1.458
 MHT  N1  C2   single  1.454  0.020  1.454
 MHT  C2  C3   single  1.551  0.020  1.551
 MHT  C2  H2   single  0.970  0.020  1.090
 MHT  C2  H2A  single  0.970  0.020  1.090
 MHT  C4  C3   single  1.533  0.020  1.533
 MHT  C3  S3   single  1.822  0.020  1.822
 MHT  C3  H3   single  0.970  0.020  1.090
 MHT  S3  CM   single  1.806  0.020  1.806
 MHT  C5  C4   single  1.530  0.020  1.530
 MHT  C4  C8   single  1.531  0.020  1.531
 MHT  C4  H4   single  0.970  0.020  1.090
 MHT  C6  C5   single  1.546  0.020  1.546
 MHT  C5  H5   single  0.970  0.020  1.090
 MHT  C5  H5A  single  0.970  0.020  1.090
 MHT  C6  H6   single  0.970  0.020  1.090
 MHT  C6  H6A  single  0.970  0.020  1.090
 MHT  C7  C8   single  1.548  0.020  1.548
 MHT  C7  H7   single  0.970  0.020  1.090
 MHT  C7  H7A  single  0.970  0.020  1.090
 MHT  C8  H8   single  0.970  0.020  1.090
 MHT  C8  H8A  single  0.970  0.020  1.090
 MHT  CM  HM   single  0.970  0.020  1.090
 MHT  CM  HMA  single  0.970  0.020  1.090
 MHT  CM  HMB  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
 MHT  C7   N1  C6   109.68  3.000
 MHT  C7   N1  C2   109.50  3.000
 MHT  C6   N1  C2   109.50  3.000
 MHT  H2A  C2  H2   106.77  3.000
 MHT  H2A  C2  C3   110.98  3.000
 MHT  H2   C2  C3   110.14  3.000
 MHT  H2A  C2  N1   108.55  3.000
 MHT  H2   C2  N1   108.53  3.000
 MHT  C3   C2  N1   111.70  3.000
 MHT  H3   C3  C4   108.82  3.000
 MHT  H3   C3  S3   106.74  3.000
 MHT  C4   C3  S3   109.60  3.000
 MHT  H3   C3  C2   110.37  3.000
 MHT  S3   C3  C2   113.58  3.000
 MHT  C4   C3  C2   107.66  3.000
 MHT  CM   S3  C3   100.03  3.000
 MHT  H4   C4  C8   110.17  3.000
 MHT  H4   C4  C5   110.77  3.000
 MHT  C8   C4  C5   108.13  3.000
 MHT  H4   C4  C3   109.93  3.000
 MHT  C8   C4  C3   107.49  3.000
 MHT  C5   C4  C3   110.29  3.000
 MHT  H5A  C5  H5   106.49  3.000
 MHT  H5A  C5  C6   111.00  3.000
 MHT  H5   C5  C6   111.13  3.000
 MHT  H5A  C5  C4   111.46  3.000
 MHT  H5   C5  C4   108.94  3.000
 MHT  C6   C5  C4   107.83  3.000
 MHT  H6A  C6  H6   107.14  3.000
 MHT  H6A  C6  C5   110.95  3.000
 MHT  H6   C6  C5   110.60  3.000
 MHT  H6A  C6  N1   108.60  3.000
 MHT  H6   C6  N1   107.94  3.000
 MHT  C5   C6  N1   111.46  3.000
 MHT  H7A  C7  H7   106.82  3.000
 MHT  H7A  C7  C8   110.97  3.000
 MHT  H7   C7  C8   111.00  3.000
 MHT  H7A  C7  N1   108.51  3.000
 MHT  H7   C7  N1   108.08  3.000
 MHT  C8   C7  N1   111.30  3.000
 MHT  H8A  C8  H8   106.89  3.000
 MHT  H8A  C8  C7   111.07  3.000
 MHT  H8   C8  C7   111.23  3.000
 MHT  H8A  C8  C4   109.56  3.000
 MHT  H8   C8  C4   110.11  3.000
 MHT  C7   C8  C4   107.99  3.000
 MHT  HMB  CM  HMA  109.34  3.000
 MHT  HMB  CM  HM   108.26  3.000
 MHT  HMA  CM  HM   108.61  3.000
 MHT  HMB  CM  S3   111.63  3.000
 MHT  HMA  CM  S3   111.33  3.000
 MHT  HM   CM  S3   107.55  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
 MHT  Var_01  C4  C5  C6  N1    8.18  30.0  3
 MHT  Var_02  C4  C8  C7  N1    6.91  30.0  1
 MHT  Var_03  C5  C6  N1  C2  -65.06  30.0  3
 MHT  Var_04  C8  C7  N1  C2   56.10  30.0  1
 MHT  Var_05  C6  N1  C2  C3   57.12  30.0  1
 MHT  Var_06  HM  CM  S3  C3  179.58  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
 MHT  chir_01  C3  C2  C4  S3  positiv
 MHT  chir_02  C4  C8  C5  C3  positiv

