# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 19:19:11 2020
#   Inital geometry file: a 77 line input string
#   Ligand name: 4-[2-(phenylsulfanyl)ethyl]morpholine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C1CN(CCO1)CCSc2ccccc2
#
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
 JJG  JJG  4-[2-(phenylsulfanyl)ethyl]morpholine  ligand  32  15  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_JJG
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
 JJG  C15   C  CH2   0  -0.305  -3.6581   1.0613  -0.4666
 JJG  C01   C  CR16  0  -0.272   5.1303  -1.1950  -0.2394
 JJG  C02   C  CR16  0  -0.242   5.1765   0.1357   0.1608
 JJG  C03   C  CR16  0  -0.270   4.0121   0.8775   0.2705
 JJG  C04   C  CR6   0  -0.095   2.7761   0.2963  -0.0248
 JJG  C05   C  CR16  0  -0.263   2.7290  -1.0359  -0.4281
 JJG  C06   C  CR16  0  -0.236   3.9035  -1.7721  -0.5300
 JJG  S07   S  S2    0   0.037   1.3623   1.3335   0.1315
 JJG  C08   C  CH2   0  -0.593  -0.0369   0.2171  -0.1514
 JJG  C09   C  CH2   0  -0.256  -1.3164   1.0235   0.0421
 JJG  N10   N  NT    0  -0.427  -2.4959   0.2246  -0.2191
 JJG  C11   C  CH2   0  -0.311  -2.7882  -0.7134   0.8519
 JJG  C12   C  CH2   0  -0.185  -4.0225  -1.5280   0.5146
 JJG  O13   O  O2    0  -0.485  -5.1408  -0.7074   0.2612
 JJG  C14   C  CH2   0  -0.189  -4.8653   0.2010  -0.7822
 JJG  H151  H  HCH2  0   0.200  -3.8842   1.7137   0.3941
 JJG  H152  H  HCH2  0   0.244  -3.4584   1.7144  -1.3198
 JJG  H021  H  HCR6  0   0.260   6.1253   0.6019   0.3931
 JJG  H031  H  HCR6  0   0.263   4.0644   1.9119   0.5891
 JJG  H051  H  HCR6  0   0.267   1.7891  -1.5130  -0.6689
 JJG  H061  H  HCR6  0   0.260   3.8507  -2.8066  -0.8440
 JJG  H081  H  HCH2  0   0.276  -0.0052  -0.1811  -1.1661
 JJG  H082  H  HCH2  0   0.280   0.0270  -0.6137   0.5525
 JJG  H091  H  HCH2  0   0.213  -1.3326   1.4641   1.0523
 JJG  H092  H  HCH2  0   0.250  -1.3108   1.8573  -0.6646
 JJG  H112  H  HCH2  0   0.245  -1.9549  -1.4061   0.9872
 JJG  H111  H  HCH2  0   0.201  -2.9360  -0.1933   1.8141
 JJG  H121  H  HCH2  0   0.201  -3.8109  -2.1664  -0.3551
 JJG  H122  H  HCH2  0   0.237  -4.2767  -2.1792   1.3524
 JJG  H142  H  HCH2  0   0.237  -5.7481   0.8287  -0.9120
 JJG  H141  H  HCH2  0   0.201  -4.6919  -0.3375  -1.7250
 JJG  H011  H  HCR6  0   0.256   6.0408  -1.7731  -0.3240

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
 JJG  C06  C05   aromatic  1.390  0.020  1.390
 JJG  C06  C01   aromatic  1.387  0.020  1.387
 JJG  C05  C04   aromatic  1.393  0.020  1.393
 JJG  C01  C02   aromatic  1.390  0.020  1.390
 JJG  C04  S07   single    1.760  0.020  1.760
 JJG  C04  C03   aromatic  1.397  0.020  1.397
 JJG  C02  C03   aromatic  1.385  0.020  1.385
 JJG  S07  C08   single    1.812  0.020  1.812
 JJG  C08  C09   single    1.525  0.020  1.525
 JJG  C09  N10   single    1.448  0.020  1.448
 JJG  N10  C15   single    1.453  0.020  1.453
 JJG  N10  C11   single    1.453  0.020  1.453
 JJG  C15  C14   single    1.516  0.020  1.516
 JJG  C11  C12   single    1.517  0.020  1.517
 JJG  C14  O13   single    1.411  0.020  1.411
 JJG  C12  O13   single    1.410  0.020  1.410
 JJG  C15  H151  single    0.970  0.020  1.090
 JJG  C15  H152  single    0.970  0.020  1.090
 JJG  C01  H011  single    0.930  0.020  1.080
 JJG  C02  H021  single    0.930  0.020  1.080
 JJG  C03  H031  single    0.930  0.020  1.080
 JJG  C05  H051  single    0.930  0.020  1.080
 JJG  C06  H061  single    0.930  0.020  1.080
 JJG  C08  H081  single    0.970  0.020  1.090
 JJG  C08  H082  single    0.970  0.020  1.090
 JJG  C09  H091  single    0.970  0.020  1.090
 JJG  C09  H092  single    0.970  0.020  1.090
 JJG  C11  H112  single    0.970  0.020  1.090
 JJG  C11  H111  single    0.970  0.020  1.090
 JJG  C12  H121  single    0.970  0.020  1.090
 JJG  C12  H122  single    0.970  0.020  1.090
 JJG  C14  H142  single    0.970  0.020  1.090
 JJG  C14  H141  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
 JJG  H152  C15  H151  107.04  3.000
 JJG  H152  C15  C14   108.80  3.000
 JJG  H151  C15  C14   109.56  3.000
 JJG  H152  C15  N10   109.33  3.000
 JJG  H151  C15  N10   111.80  3.000
 JJG  C14   C15  N10   110.22  3.000
 JJG  H011  C01  C06   120.38  3.000
 JJG  H011  C01  C02   120.40  3.000
 JJG  C06   C01  C02   119.22  3.000
 JJG  H021  C02  C03   119.30  3.000
 JJG  H021  C02  C01   120.21  3.000
 JJG  C03   C02  C01   120.49  3.000
 JJG  H031  C03  C04   120.12  3.000
 JJG  H031  C03  C02   119.60  3.000
 JJG  C04   C03  C02   120.28  3.000
 JJG  S07   C04  C05   124.20  3.000
 JJG  S07   C04  C03   116.53  3.000
 JJG  C05   C04  C03   119.27  3.000
 JJG  H051  C05  C06   118.98  3.000
 JJG  H051  C05  C04   121.07  3.000
 JJG  C06   C05  C04   119.95  3.000
 JJG  H061  C06  C05   119.10  3.000
 JJG  H061  C06  C01   120.12  3.000
 JJG  C05   C06  C01   120.79  3.000
 JJG  C08   S07  C04   104.08  3.000
 JJG  H082  C08  H081  108.70  3.000
 JJG  H082  C08  C09   111.72  3.000
 JJG  H081  C08  C09   109.61  3.000
 JJG  H082  C08  S07   108.86  3.000
 JJG  H081  C08  S07   110.35  3.000
 JJG  C09   C08  S07   107.60  3.000
 JJG  H092  C09  H091  106.72  3.000
 JJG  H092  C09  N10   107.96  3.000
 JJG  H091  C09  N10   111.95  3.000
 JJG  H092  C09  C08   108.49  3.000
 JJG  H091  C09  C08   109.88  3.000
 JJG  N10   C09  C08   111.65  3.000
 JJG  C11   N10  C09   112.76  3.000
 JJG  C11   N10  C15   109.65  3.000
 JJG  C09   N10  C15   111.37  3.000
 JJG  H111  C11  H112  107.05  3.000
 JJG  H111  C11  C12   109.75  3.000
 JJG  H112  C11  C12   107.93  3.000
 JJG  H111  C11  N10   111.42  3.000
 JJG  H112  C11  N10   110.32  3.000
 JJG  C12   C11  N10   110.27  3.000
 JJG  H122  C12  H121  107.80  3.000
 JJG  H122  C12  O13   107.49  3.000
 JJG  H121  C12  O13   110.39  3.000
 JJG  H122  C12  C11   109.83  3.000
 JJG  H121  C12  C11   109.34  3.000
 JJG  O13   C12  C11   111.89  3.000
 JJG  C14   O13  C12   110.66  3.000
 JJG  H141  C14  H142  107.90  3.000
 JJG  H141  C14  O13   110.47  3.000
 JJG  H142  C14  O13   107.49  3.000
 JJG  H141  C14  C15   109.32  3.000
 JJG  H142  C14  C15   110.04  3.000
 JJG  O13   C14  C15   111.54  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
 JJG  CONST_01  C04   C05  C06  C01     0.00   0.0  0
 JJG  CONST_02  C04   C03  C02  C01     0.00   0.0  0
 JJG  CONST_03  C05   C06  C01  C02     0.00   0.0  0
 JJG  CONST_04  C05   C04  C03  C02     0.00   0.0  0
 JJG  CONST_05  C06   C05  C04  C03     0.00   0.0  0
 JJG  CONST_06  C06   C01  C02  C03     0.00   0.0  0
 JJG  CONST_07  S07   C04  C03  C02   180.00   0.0  0
 JJG  CONST_08  S07   C04  C05  C06   180.00   0.0  0
 JJG  CONST_09  H051  C05  C06  C01   180.00   0.0  0
 JJG  CONST_10  H031  C03  C02  C01   180.00   0.0  0
 JJG  CONST_11  H061  C06  C01  C02   180.00   0.0  0
 JJG  CONST_12  H011  C01  C02  C03   180.00   0.0  0
 JJG  CONST_13  H021  C02  C03  C04   180.00   0.0  0
 JJG  Var_01    C12   C11  N10  C15    55.85  30.0  1
 JJG  Var_02    O13   C14  C15  N10    57.62  30.0  1
 JJG  Var_03    O13   C12  C11  N10   -56.72  30.0  1
 JJG  Var_04    C14   C15  N10  C11   -56.37  30.0  1
 JJG  Var_05    C08   C09  N10  C15  -161.23  30.0  2
 JJG  Var_06    C09   C08  S07  C04   176.95  30.0  3
 JJG  Var_07    N10   C09  C08  S07   177.61  30.0  3

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
 JJG  plan-1  C01   0.020
 JJG  plan-1  C02   0.020
 JJG  plan-1  C03   0.020
 JJG  plan-1  C04   0.020
 JJG  plan-1  C05   0.020
 JJG  plan-1  C06   0.020
 JJG  plan-1  S07   0.020
 JJG  plan-1  H021  0.020
 JJG  plan-1  H031  0.020
 JJG  plan-1  H051  0.020
 JJG  plan-1  H061  0.020
 JJG  plan-1  H011  0.020

