# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 10:50:59 2020
#   Inital geometry file: a 138 line input string
#   Ligand name: (1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-5-(2-methoxyethoxy)-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCCO[C@H]1CN(CCOC)C(=O)[C@@H]2CCC[C@H]1N2[S](=O)(=O)c3cc(Cl)cc(Cl)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
 384  384  (1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-5-(2-methoxyethoxy)-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one  ligand  59  31  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_384
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
 384  CBA  C   CH3   0  -0.394  -5.5222   2.9457  -1.5858
 384  OAZ  O   O2    0  -0.481  -4.8439   2.5566  -0.4204
 384  CAY  C   CH2   0  -0.170  -3.5137   3.0069  -0.3946
 384  CAX  C   CH2   0  -0.181  -2.8269   2.5086   0.8489
 384  OAW  O   O2    0  -0.470  -2.7069   1.1073   0.7919
 384  CAF  C   CH1   0   0.095  -2.0783   0.5336   1.9034
 384  CAA  C   CH2   0  -0.359  -2.6197  -0.8783   2.0845
 384  NAB  N   NT    0  -0.447  -2.5754  -1.7946   0.9505
 384  CBB  C   CH2   0  -0.355  -3.8569  -2.2823   0.4588
 384  CBC  C   CH2   0  -0.133  -4.4341  -1.3956  -0.6264
 384  OBD  O   O2    0  -0.471  -3.5976  -1.4534  -1.7508
 384  CBE  C   CH3   0  -0.391  -3.7769  -0.3803  -2.6322
 384  C    C   C     0   0.602  -1.4432  -2.3094   0.4203
 384  O    O   O     0  -0.491  -1.4324  -3.2635  -0.3420
 384  CA   C   CH1   0  -0.227  -0.1114  -1.6725   0.8119
 384  CB   C   CH2   0  -0.478   0.3866  -2.0998   2.2111
 384  CAH  C   CH2   0  -0.433   1.1225  -0.9576   2.8890
 384  CAI  C   CH2   0  -0.473   0.1844   0.2246   3.0842
 384  CAE  C   CH1   0  -0.126  -0.5543   0.6108   1.7839
 384  N    N   N     0  -0.598  -0.1163  -0.2234   0.6734
 384  SAK  S   S     0   1.396   0.3075   0.4000  -0.7768
 384  OAL  O   OS    0  -0.622  -0.2206  -0.4384  -1.8369
 384  OAM  O   OS    0  -0.632   0.0383   1.8264  -0.7691
 384  CAN  C   CR6   0  -0.182   2.0805   0.2012  -0.7952
 384  CAS  C   CR16  0  -0.202   2.6479  -0.8302  -1.5230
 384  CAR  C   CR6   0  -0.033   4.0253  -0.9889  -1.4633
 384  CL1  CL  CL    0  -0.091   4.7643  -2.2671  -2.3543
 384  CAQ  C   CR16  0  -0.154   4.8219  -0.1473  -0.7065
 384  CAP  C   CR6   0  -0.035   4.2134   0.8787   0.0035
 384  CL2  CL  CL    0  -0.091   5.1942   1.9377   0.9479
 384  CAO  C   CR16  0  -0.195   2.8444   1.0713  -0.0289
 384  H1   H   HCH3  0   0.199  -5.0633   2.5254  -2.4890
 384  H2   H   HCH3  0   0.233  -6.5459   2.5788  -1.5200
 384  H3   H   HCH3  0   0.205  -5.5527   4.0360  -1.7024
 384  H4   H   HCH2  0   0.199  -2.9593   2.6668  -1.2810
 384  H5   H   HCH2  0   0.212  -3.4690   4.1056  -0.3930
 384  H6   H   HCH2  0   0.212  -1.8503   3.0023   0.9089
 384  H7   H   HCH2  0   0.210  -3.3944   2.8143   1.7394
 384  H8   H   HCH1  0   0.229  -2.3547   1.0657   2.8272
 384  H9   H   HCH2  0   0.259  -2.1465  -1.3296   2.9595
 384  H10  H   HCH2  0   0.283  -3.6697  -0.7786   2.3528
 384  H11  H   HCH2  0   0.256  -3.7423  -3.3001   0.0901
 384  H12  H   HCH2  0   0.253  -4.5625  -2.3272   1.2898
 384  H13  H   HCH2  0   0.196  -5.4487  -1.7471  -0.8674
 384  H14  H   HCH2  0   0.212  -4.5280  -0.3662  -0.2600
 384  H15  H   HCH3  0   0.210  -3.5741   0.5785  -2.1447
 384  H16  H   HCH3  0   0.223  -3.0788  -0.5024  -3.4599
 384  H17  H   HCH3  0   0.190  -4.7925  -0.3407  -3.0469
 384  H18  H   HCH1  0   0.295   0.6075  -2.0745   0.0962
 384  H19  H   HCH2  0   0.249  -0.4372  -2.4278   2.8483
 384  H20  H   HCH2  0   0.277   1.0357  -2.9660   2.0887
 384  H21  H   HCH2  0   0.256   1.5085  -1.2860   3.8549
 384  H22  H   HCH2  0   0.229   1.9910  -0.6621   2.2929
 384  H23  H   HCH2  0   0.245  -0.5417  -0.0181   3.8648
 384  H24  H   HCH2  0   0.262   0.7391   1.0875   3.4533
 384  H25  H   HCH1  0   0.292  -0.2927   1.6407   1.5453
 384  H26  H   HCR6  0   0.309   2.0438  -1.4942  -2.1251
 384  H27  H   HCR6  0   0.314   5.8934  -0.2844  -0.6695
 384  H28  H   HCR6  0   0.310   2.3937   1.8822   0.5271

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
 384  CL2  CAP  single    1.725  0.020  1.725
 384  CAQ  CAP  aromatic  1.388  0.020  1.388
 384  CAQ  CAR  aromatic  1.384  0.020  1.384
 384  CBA  OAZ  single    1.403  0.020  1.403
 384  CAP  CAO  aromatic  1.383  0.020  1.383
 384  CL1  CAR  single    1.724  0.020  1.724
 384  CAR  CAS  aromatic  1.388  0.020  1.388
 384  OAZ  CAY  single    1.405  0.020  1.405
 384  CAO  CAN  aromatic  1.388  0.020  1.388
 384  CBC  OBD  single    1.403  0.020  1.403
 384  CBC  CBB  single    1.516  0.020  1.516
 384  OBD  CBE  single    1.400  0.020  1.400
 384  CAS  CAN  aromatic  1.384  0.020  1.384
 384  CAY  CAX  single    1.505  0.020  1.505
 384  CAN  SAK  single    1.784  0.020  1.784
 384  OAW  CAX  single    1.408  0.020  1.408
 384  OAW  CAF  single    1.400  0.020  1.400
 384  CAA  NAB  single    1.459  0.020  1.459
 384  CAA  CAF  single    1.523  0.020  1.523
 384  CBB  NAB  single    1.457  0.020  1.457
 384  NAB  C    single    1.352  0.020  1.352
 384  CAF  CAE  single    1.531  0.020  1.531
 384  SAK  N    single    1.634  0.020  1.634
 384  SAK  OAL  double    1.451  0.020  1.451
 384  SAK  OAM  double    1.452  0.020  1.452
 384  N    CAE  single    1.456  0.020  1.456
 384  N    CA   single    1.456  0.020  1.456
 384  C    O    double    1.221  0.020  1.221
 384  C    CA   single    1.527  0.020  1.527
 384  CAE  CAI  single    1.545  0.020  1.545
 384  CA   CB   single    1.545  0.020  1.545
 384  CAI  CAH  single    1.522  0.020  1.522
 384  CB   CAH  single    1.518  0.020  1.518
 384  CBA  H1   single    0.970  0.020  1.090
 384  CBA  H2   single    0.970  0.020  1.090
 384  CBA  H3   single    0.970  0.020  1.090
 384  CAY  H4   single    0.970  0.020  1.090
 384  CAY  H5   single    0.970  0.020  1.090
 384  CAX  H6   single    0.970  0.020  1.090
 384  CAX  H7   single    0.970  0.020  1.090
 384  CAF  H8   single    0.970  0.020  1.090
 384  CAA  H9   single    0.970  0.020  1.090
 384  CAA  H10  single    0.970  0.020  1.090
 384  CBB  H11  single    0.970  0.020  1.090
 384  CBB  H12  single    0.970  0.020  1.090
 384  CBC  H13  single    0.970  0.020  1.090
 384  CBC  H14  single    0.970  0.020  1.090
 384  CBE  H15  single    0.970  0.020  1.090
 384  CBE  H16  single    0.970  0.020  1.090
 384  CBE  H17  single    0.970  0.020  1.090
 384  CA   H18  single    0.970  0.020  1.090
 384  CB   H19  single    0.970  0.020  1.090
 384  CB   H20  single    0.970  0.020  1.090
 384  CAH  H21  single    0.970  0.020  1.090
 384  CAH  H22  single    0.970  0.020  1.090
 384  CAI  H23  single    0.970  0.020  1.090
 384  CAI  H24  single    0.970  0.020  1.090
 384  CAE  H25  single    0.970  0.020  1.090
 384  CAS  H26  single    0.930  0.020  1.080
 384  CAQ  H27  single    0.930  0.020  1.080
 384  CAO  H28  single    0.930  0.020  1.080

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
 384  H3   CBA  H2   108.36  3.000
 384  H3   CBA  H1   107.76  3.000
 384  H2   CBA  H1   108.29  3.000
 384  H3   CBA  OAZ  112.16  3.000
 384  H2   CBA  OAZ  108.09  3.000
 384  H1   CBA  OAZ  112.04  3.000
 384  CAY  OAZ  CBA  112.59  3.000
 384  H5   CAY  H4   106.84  3.000
 384  H5   CAY  CAX  108.12  3.000
 384  H4   CAY  CAX  109.48  3.000
 384  H5   CAY  OAZ  111.03  3.000
 384  H4   CAY  OAZ  111.32  3.000
 384  CAX  CAY  OAZ  109.94  3.000
 384  H7   CAX  H6   106.88  3.000
 384  H7   CAX  OAW  110.71  3.000
 384  H6   CAX  OAW  112.00  3.000
 384  H7   CAX  CAY  109.97  3.000
 384  H6   CAX  CAY  107.62  3.000
 384  OAW  CAX  CAY  109.57  3.000
 384  CAF  OAW  CAX  114.46  3.000
 384  H8   CAF  CAE  106.92  3.000
 384  H8   CAF  CAA  105.01  3.000
 384  CAE  CAF  CAA  114.20  3.000
 384  H8   CAF  OAW  110.81  3.000
 384  CAE  CAF  OAW  111.37  3.000
 384  CAA  CAF  OAW  108.34  3.000
 384  H10  CAA  H9   104.97  3.000
 384  H10  CAA  NAB  106.17  3.000
 384  H9   CAA  NAB  110.49  3.000
 384  H10  CAA  CAF  106.70  3.000
 384  H9   CAA  CAF  108.92  3.000
 384  NAB  CAA  CAF  118.63  3.000
 384  C    NAB  CBB  118.48  3.000
 384  C    NAB  CAA  124.72  3.000
 384  CBB  NAB  CAA  116.49  3.000
 384  H12  CBB  H11  106.71  3.000
 384  H12  CBB  CBC  108.85  3.000
 384  H11  CBB  CBC  110.16  3.000
 384  H12  CBB  NAB  109.00  3.000
 384  H11  CBB  NAB  109.56  3.000
 384  CBC  CBB  NAB  112.39  3.000
 384  H14  CBC  H13  107.10  3.000
 384  H14  CBC  OBD  110.95  3.000
 384  H13  CBC  OBD  111.17  3.000
 384  H14  CBC  CBB  110.03  3.000
 384  H13  CBC  CBB  108.73  3.000
 384  OBD  CBC  CBB  108.83  3.000
 384  CBE  OBD  CBC  113.37  3.000
 384  H17  CBE  H16  108.05  3.000
 384  H17  CBE  H15  107.94  3.000
 384  H16  CBE  H15  108.53  3.000
 384  H17  CBE  OBD  112.58  3.000
 384  H16  CBE  OBD  108.07  3.000
 384  H15  CBE  OBD  111.55  3.000
 384  CA   C    O    118.56  3.000
 384  CA   C    NAB  118.09  3.000
 384  O    C    NAB  123.34  3.000
 384  H18  CA   N    107.85  3.000
 384  H18  CA   CB   106.24  3.000
 384  N    CA   CB   111.25  3.000
 384  H18  CA   C    104.64  3.000
 384  CB   CA   C    113.44  3.000
 384  N    CA   C    112.81  3.000
 384  H20  CB   H19  106.04  3.000
 384  H20  CB   CAH  111.07  3.000
 384  H19  CB   CAH  109.34  3.000
 384  H20  CB   CA   108.06  3.000
 384  H19  CB   CA   111.61  3.000
 384  CAH  CB   CA   110.63  3.000
 384  H22  CAH  H21  106.43  3.000
 384  H22  CAH  CAI  110.45  3.000
 384  H21  CAH  CAI  109.78  3.000
 384  H22  CAH  CB   110.16  3.000
 384  H21  CAH  CB   109.90  3.000
 384  CAI  CAH  CB   110.05  3.000
 384  H24  CAI  H23  105.78  3.000
 384  H24  CAI  CAE  109.30  3.000
 384  H23  CAI  CAE  109.82  3.000
 384  H24  CAI  CAH  110.16  3.000
 384  H23  CAI  CAH  109.17  3.000
 384  CAE  CAI  CAH  112.40  3.000
 384  H25  CAE  N    107.60  3.000
 384  H25  CAE  CAI  107.82  3.000
 384  N    CAE  CAI  110.79  3.000
 384  H25  CAE  CAF  107.69  3.000
 384  CAI  CAE  CAF  113.44  3.000
 384  N    CAE  CAF  109.27  3.000
 384  SAK  N    CAE  122.42  3.000
 384  CAE  N    CA   119.91  3.000
 384  SAK  N    CA   117.59  3.000
 384  CAN  SAK  OAM  107.09  3.000
 384  OAM  SAK  OAL  120.27  3.000
 384  CAN  SAK  OAL  106.84  3.000
 384  OAM  SAK  N    108.78  3.000
 384  OAL  SAK  N    109.48  3.000
 384  CAN  SAK  N    102.97  3.000
 384  CAO  CAN  CAS  122.12  3.000
 384  CAS  CAN  SAK  119.73  3.000
 384  CAO  CAN  SAK  118.11  3.000
 384  H26  CAS  CAR  120.56  3.000
 384  H26  CAS  CAN  121.44  3.000
 384  CAR  CAS  CAN  118.00  3.000
 384  CAQ  CAR  CL1  119.11  3.000
 384  CL1  CAR  CAS  119.20  3.000
 384  CAQ  CAR  CAS  121.69  3.000
 384  H27  CAQ  CAP  120.72  3.000
 384  H27  CAQ  CAR  120.81  3.000
 384  CAP  CAQ  CAR  118.48  3.000
 384  CAO  CAP  CL2  119.36  3.000
 384  CAO  CAP  CAQ  121.66  3.000
 384  CL2  CAP  CAQ  118.98  3.000
 384  H28  CAO  CAP  120.32  3.000
 384  H28  CAO  CAN  121.62  3.000
 384  CAP  CAO  CAN  118.06  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
 384  CONST_01  CAQ  CAP  CAO  CAN     0.00   0.0  0
 384  CONST_02  CAQ  CAR  CAS  CAN     0.00   0.0  0
 384  CONST_03  CAP  CAQ  CAR  CAS     0.00   0.0  0
 384  CONST_04  CAP  CAO  CAN  CAS     0.00   0.0  0
 384  CONST_05  CAO  CAP  CAQ  CAR     0.00   0.0  0
 384  CONST_06  CAO  CAN  CAS  CAR     0.00   0.0  0
 384  CONST_07  CA   C    NAB  CAA     0.00   0.0  0
 384  CONST_08  CAP  CAO  CAN  SAK   180.00   0.0  0
 384  CONST_09  CAR  CAS  CAN  SAK   180.00   0.0  0
 384  CONST_10  CL2  CAP  CAO  CAN   180.00   0.0  0
 384  CONST_11  CL1  CAR  CAS  CAN   180.00   0.0  0
 384  CONST_12  CL2  CAP  CAQ  CAR   180.00   0.0  0
 384  CONST_13  CAP  CAQ  CAR  CL1   180.00   0.0  0
 384  CONST_15  CA   C    NAB  CBB   180.00   0.0  0
 384  CONST_16  H27  CAQ  CAR  CAS   180.00   0.0  0
 384  CONST_17  H28  CAO  CAN  CAS   180.00   0.0  0
 384  CONST_18  H26  CAS  CAR  CAQ   180.00   0.0  0
 384  CONST_19  O    C    NAB  CBB     0.00   0.0  0
 384  Var_01    C    NAB  CAA  CAF    68.52  30.0  3
 384  Var_02    CAI  CAH  CB   CA     61.60  30.0  1
 384  Var_03    CAE  CAI  CAH  CB    -50.69  30.0  1
 384  Var_04    CAN  SAK  N    CA    -75.43  30.0  1
 384  Var_05    CAO  CAN  SAK  N     -75.60  30.0  2
 384  Var_06    CBC  CBB  NAB  CAA    90.53  30.0  1
 384  Var_07    OBD  CBC  CBB  NAB    65.48  30.0  1
 384  Var_08    H6   CAX  OAW  CAF    60.61  30.0  3
 384  Var_09    CAX  CAY  OAZ  CBA  -177.61  30.0  3
 384  Var_10    OAW  CAX  CAY  OAZ    66.48  30.0  3
 384  Var_11    H1   CBA  OAZ  CAY    61.95  30.0  3
 384  Var_12    H15  CBE  OBD  CBC    59.89  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
 384  chir_01  CAF  OAW  CAA  CAE  negativ
 384  chir_02  CA   N    CB   C    negativ
 384  chir_03  CAE  N    CAI  CAF  positiv

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
 384  plan-1  SAK  0.020
 384  plan-1  CAN  0.020
 384  plan-1  CAS  0.020
 384  plan-1  CAR  0.020
 384  plan-1  CL1  0.020
 384  plan-1  CAQ  0.020
 384  plan-1  CAP  0.020
 384  plan-1  CL2  0.020
 384  plan-1  CAO  0.020
 384  plan-1  H26  0.020
 384  plan-1  H27  0.020
 384  plan-1  H28  0.020
 384  plan-2  CAA  0.020
 384  plan-2  NAB  0.020
 384  plan-2  CBB  0.020
 384  plan-2  C    0.020
 384  plan-2  O    0.020
 384  plan-2  CA   0.020

