# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 12:21:09 2020
#   Inital geometry file: a 87 line input string
#   Ligand name: (1S,3S,4R)-3-[(1S)-1-hydroxypropyl]-2-(methylsulfonyl)-2-azabicyclo[2.2.2]octan-4-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](O)[C@@H]1N(C2CCC1(O)CC2)[S](C)(=O)=O
#
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
 JQ4  JQ4  (1S,3S,4R)-3-[(1S)-1-hydroxypropyl]-2-(methylsulfonyl)-2-azabicyclo[2.2.2]octan-4-ol  ligand  38  17  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_JQ4
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
 JQ4  C10   C  CT    0   0.213   1.2512  -1.2777  -0.3955
 JQ4  C13   C  CH2   0  -0.458  -0.9311  -2.5184  -0.1494
 JQ4  C17   C  CH3   0  -0.809  -2.3952   0.0486  -1.9608
 JQ4  C01   C  CH3   0  -0.664   3.0218   3.1372  -0.0605
 JQ4  C02   C  CH2   0  -0.463   2.5582   1.7474  -0.4781
 JQ4  C03   C  CH1   0   0.058   1.2946   1.3180   0.2638
 JQ4  O04   O  OH1   0  -0.655   1.5156   1.1993   1.6511
 JQ4  C05   C  CH1   0  -0.096   0.5658   0.1090  -0.3655
 JQ4  N06   N  N     0  -0.591  -0.7470  -0.1020   0.2867
 JQ4  C07   C  CH1   0  -0.145  -0.9364  -1.4259   0.9152
 JQ4  C08   C  CH2   0  -0.429   0.2413  -1.6565   1.8554
 JQ4  C09   C  CH2   0  -0.488   1.5223  -1.8049   1.0173
 JQ4  O11   O  OH1   0  -0.667   2.4227  -1.1389  -1.1593
 JQ4  C12   C  CH2   0  -0.468   0.2739  -2.2569  -1.0682
 JQ4  S14   S  S     0   1.346  -2.0517   0.6873  -0.3311
 JQ4  O15   O  OS    0  -0.664  -1.6801   2.0844  -0.5159
 JQ4  O16   O  OS    0  -0.666  -3.1916   0.3740   0.5191
 JQ4  H131  H  HCH2  0   0.254  -0.8540  -3.4910   0.3408
 JQ4  H132  H  HCH2  0   0.249  -1.8658  -2.5409  -0.7120
 JQ4  H171  H  HCH3  0   0.287  -2.6793  -0.9979  -1.9045
 JQ4  H173  H  HCH3  0   0.313  -3.2222   0.6315  -2.3633
 JQ4  H172  H  HCH3  0   0.287  -1.5260   0.1701  -2.6023
 JQ4  H013  H  HCH3  0   0.218   2.2449   3.8835  -0.2387
 JQ4  H011  H  HCH3  0   0.221   3.2827   3.1758   0.9972
 JQ4  H012  H  HCH3  0   0.229   3.9032   3.4398  -0.6265
 JQ4  H021  H  HCH2  0   0.227   3.3608   1.0253  -0.3133
 JQ4  H031  H  HCH1  0   0.233   0.5811   2.1393   0.1659
 JQ4  H041  H  HOH1  0   0.445   2.3230   0.6963   1.7926
 JQ4  H051  H  HCH1  0   0.257   0.4150   0.3782  -1.4205
 JQ4  H071  H  HCH1  0   0.279  -1.8624  -1.4108   1.4854
 JQ4  H082  H  HCH2  0   0.251   0.3195  -0.8245   2.5524
 JQ4  H081  H  HCH2  0   0.249   0.0505  -2.5562   2.4417
 JQ4  H091  H  HCH2  0   0.245   1.8114  -2.8574   0.9362
 JQ4  H092  H  HCH2  0   0.237   2.3727  -1.3000   1.4772
 JQ4  H111  H  HOH1  0   0.449   2.8547  -1.9992  -1.2068
 JQ4  H122  H  HCH2  0   0.241  -0.0421  -1.8486  -2.0325
 JQ4  H121  H  HCH2  0   0.253   0.8023  -3.1892  -1.2850
 JQ4  H022  H  HCH2  0   0.224   2.3592   1.7396  -1.5527

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
 JQ4  C08  C07   single  1.525  0.020  1.525
 JQ4  C08  C09   single  1.538  0.020  1.538
 JQ4  C07  C13   single  1.525  0.020  1.525
 JQ4  C07  N06   single  1.478  0.020  1.478
 JQ4  C13  C12   single  1.538  0.020  1.538
 JQ4  O16  S14   double  1.456  0.020  1.456
 JQ4  C09  C10   single  1.532  0.020  1.532
 JQ4  O15  S14   double  1.457  0.020  1.457
 JQ4  C12  C10   single  1.538  0.020  1.538
 JQ4  N06  S14   single  1.645  0.020  1.645
 JQ4  N06  C05   single  1.481  0.020  1.481
 JQ4  S14  C17   single  1.784  0.020  1.784
 JQ4  C10  C05   single  1.547  0.020  1.547
 JQ4  C10  O11   single  1.405  0.020  1.405
 JQ4  C05  C03   single  1.546  0.020  1.546
 JQ4  O04  C03   single  1.410  0.020  1.410
 JQ4  C03  C02   single  1.527  0.020  1.527
 JQ4  C02  C01   single  1.523  0.020  1.523
 JQ4  C13  H131  single  0.970  0.020  1.090
 JQ4  C13  H132  single  0.970  0.020  1.090
 JQ4  C17  H171  single  0.970  0.020  1.090
 JQ4  C17  H173  single  0.970  0.020  1.090
 JQ4  C17  H172  single  0.970  0.020  1.090
 JQ4  C01  H013  single  0.970  0.020  1.090
 JQ4  C01  H011  single  0.970  0.020  1.090
 JQ4  C01  H012  single  0.970  0.020  1.090
 JQ4  C02  H022  single  0.970  0.020  1.090
 JQ4  C02  H021  single  0.970  0.020  1.090
 JQ4  C03  H031  single  0.970  0.020  1.090
 JQ4  O04  H041  single  0.850  0.020  0.980
 JQ4  C05  H051  single  0.970  0.020  1.090
 JQ4  C07  H071  single  0.970  0.020  1.090
 JQ4  C08  H082  single  0.970  0.020  1.090
 JQ4  C08  H081  single  0.970  0.020  1.090
 JQ4  C09  H091  single  0.970  0.020  1.090
 JQ4  C09  H092  single  0.970  0.020  1.090
 JQ4  O11  H111  single  0.850  0.020  0.980
 JQ4  C12  H122  single  0.970  0.020  1.090
 JQ4  C12  H121  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
 JQ4  C12   C10  O11   110.78  3.000
 JQ4  O11   C10  C09   112.81  3.000
 JQ4  C12   C10  C09   107.26  3.000
 JQ4  O11   C10  C05   106.93  3.000
 JQ4  C12   C10  C05   107.31  3.000
 JQ4  C09   C10  C05   111.65  3.000
 JQ4  H132  C13  H131  105.88  3.000
 JQ4  H132  C13  C12   111.51  3.000
 JQ4  H131  C13  C12   111.37  3.000
 JQ4  H132  C13  C07   111.81  3.000
 JQ4  H131  C13  C07   108.96  3.000
 JQ4  C12   C13  C07   107.33  3.000
 JQ4  H172  C17  H173  109.22  3.000
 JQ4  H172  C17  H171  110.34  3.000
 JQ4  H173  C17  H171  109.65  3.000
 JQ4  H172  C17  S14   110.19  3.000
 JQ4  H173  C17  S14   107.00  3.000
 JQ4  H171  C17  S14   110.37  3.000
 JQ4  H012  C01  H011  107.48  3.000
 JQ4  H012  C01  H013  107.51  3.000
 JQ4  H011  C01  H013  107.72  3.000
 JQ4  H012  C01  C02   110.91  3.000
 JQ4  H011  C01  C02   111.78  3.000
 JQ4  H013  C01  C02   111.24  3.000
 JQ4  H021  C02  H022  106.11  3.000
 JQ4  H021  C02  C03   110.42  3.000
 JQ4  H022  C02  C03   108.97  3.000
 JQ4  H021  C02  C01   109.77  3.000
 JQ4  H022  C02  C01   109.35  3.000
 JQ4  C03   C02  C01   112.04  3.000
 JQ4  H031  C03  C05   104.10  3.000
 JQ4  H031  C03  O04   104.71  3.000
 JQ4  C05   C03  O04   114.13  3.000
 JQ4  H031  C03  C02   106.59  3.000
 JQ4  O04   C03  C02   111.84  3.000
 JQ4  C05   C03  C02   114.35  3.000
 JQ4  H041  O04  C03   108.69  3.000
 JQ4  H051  C05  N06   109.63  3.000
 JQ4  H051  C05  C03   105.30  3.000
 JQ4  N06   C05  C03   110.49  3.000
 JQ4  H051  C05  C10   105.18  3.000
 JQ4  C03   C05  C10   120.01  3.000
 JQ4  N06   C05  C10   105.87  3.000
 JQ4  S14   N06  C07   119.20  3.000
 JQ4  S14   N06  C05   117.99  3.000
 JQ4  C07   N06  C05   115.38  3.000
 JQ4  H071  C07  C08   109.67  3.000
 JQ4  H071  C07  N06   108.65  3.000
 JQ4  C08   C07  N06   107.39  3.000
 JQ4  H071  C07  C13   112.26  3.000
 JQ4  N06   C07  C13   110.14  3.000
 JQ4  C08   C07  C13   108.63  3.000
 JQ4  H081  C08  H082  107.40  3.000
 JQ4  H081  C08  C09   111.04  3.000
 JQ4  H082  C08  C09   111.28  3.000
 JQ4  H081  C08  C07   108.73  3.000
 JQ4  H082  C08  C07   109.57  3.000
 JQ4  C09   C08  C07   108.78  3.000
 JQ4  H092  C09  H091  105.70  3.000
 JQ4  H092  C09  C08   112.02  3.000
 JQ4  H091  C09  C08   110.68  3.000
 JQ4  H092  C09  C10   111.56  3.000
 JQ4  H091  C09  C10   108.02  3.000
 JQ4  C08   C09  C10   108.78  3.000
 JQ4  H111  O11  C10   108.19  3.000
 JQ4  H121  C12  H122  106.45  3.000
 JQ4  H121  C12  C13   110.62  3.000
 JQ4  H122  C12  C13   111.33  3.000
 JQ4  H121  C12  C10   108.81  3.000
 JQ4  H122  C12  C10   109.36  3.000
 JQ4  C13   C12  C10   110.17  3.000
 JQ4  O16   S14  O15   118.68  3.000
 JQ4  O15   S14  N06   107.78  3.000
 JQ4  O16   S14  N06   107.36  3.000
 JQ4  N06   S14  C17   108.90  3.000
 JQ4  O15   S14  C17   106.05  3.000
 JQ4  O16   S14  C17   107.80  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
 JQ4  Var_01  C07   C08  C09  C10   16.13  30.0  3
 JQ4  Var_02  C07   C13  C12  C10   15.94  30.0  1
 JQ4  Var_03  C07   N06  S14  C17  -82.00  30.0  1
 JQ4  Var_04  H171  C17  S14  N06   64.13  30.0  3
 JQ4  Var_05  H013  C01  C02  C03  -58.36  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
 JQ4  chir_01  C10  C12  C05  O11  positiv
 JQ4  chir_02  C03  O04  C02  C05  negativ
 JQ4  chir_03  C05  N06  C03  C10  negativ
 JQ4  chir_04  C07  N06  C13  C08  negativ

