# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 20:15:26 2020
#   Inital geometry file: a 122 line input string
#   Ligand name: N-{[4-(4-phenylpiperidin-1-yl)phenyl]sulfonyl}glycine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CN[S](=O)(=O)c1ccc(cc1)N2CCC(CC2)c3ccccc3
#
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
 IN7  IN7  N-{[4-(4-phenylpiperidin-1-yl)phenyl]sulfonyl}glycine  ligand  47  26  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_IN7
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
 IN7  C1    C  CR6    0   0.411  -0.4656   0.0753  -0.0569
 IN7  C2    C  CR16   0  -0.338  -0.7708  -1.1289   0.6148
 IN7  C3    C  CR16   0  -0.222  -1.1337  -1.1437   1.9425
 IN7  C7    C  CH2    0  -0.416   0.3823  -1.1933  -3.4395
 IN7  C6    C  CR16   0  -0.363  -0.5488   1.2601   0.6985
 IN7  O2    O  OS     0  -0.674  -2.5004  -1.1267   4.6151
 IN7  C4    C  CR6    0  -0.252  -1.2144   0.0447   2.6644
 IN7  C5    C  CR16   0  -0.216  -0.9233   1.2438   2.0297
 IN7  O3    O  OC    -1  -0.600   3.2504   0.4643   5.3166
 IN7  S     S  S      0   1.370  -1.6104   0.0024   4.3784
 IN7  C11   C  CH1    0  -0.355   0.6823   0.0986  -4.1961
 IN7  C13   C  CH2    0  -0.413  -0.1380   1.2250  -3.5711
 IN7  C15   C  CH2    0  -0.309   0.0956   1.3426  -2.0715
 IN7  N1    N  NT     0  -0.514  -0.1385   0.0797  -1.3921
 IN7  C18   C  CH2    0  -0.306   0.6334  -1.0241  -1.9513
 IN7  C10   C  C1     0  -0.276   0.0135  -0.2599  -8.4400
 IN7  C12   C  C1     0  -0.237   1.2714   0.0662  -7.9530
 IN7  C14   C  C1     0  -0.341   1.4807   0.1792  -6.5839
 IN7  C16   C  C      0   0.199   0.4438  -0.0297  -5.6784
 IN7  C17   C  C1     0  -0.322  -0.8157  -0.3577  -6.1812
 IN7  C19   C  C1     0  -0.238  -1.0304  -0.4719  -7.5472
 IN7  O1    O  OS     0  -0.671  -2.0269   1.3427   4.7689
 IN7  N2    N  NC1    0  -0.730  -0.2327  -0.3265   5.1992
 IN7  C8    C  CH2    0  -0.425   0.9059   0.5701   5.0833
 IN7  C9    C  C      0   0.413   2.2222  -0.2247   5.2512
 IN7  O4    O  O      0  -0.595   2.1253  -1.4664   5.2798
 IN7  H2    H  HCR6   0   0.274  -0.7545  -2.0734   0.0912
 IN7  H3    H  HCR6   0   0.276  -1.3713  -2.0927   2.4053
 IN7  H71   H  HCH2   0   0.230  -0.6582  -1.4915  -3.5990
 IN7  H72   H  HCH2   0   0.246   1.0092  -2.0082  -3.8081
 IN7  H6    H  HCR6   0   0.276  -0.3065   2.2182   0.2644
 IN7  H5    H  HCR6   0   0.279  -0.9773   2.1813   2.5669
 IN7  H11   H  HCH1   0   0.242   1.7433   0.3343  -4.0475
 IN7  H131  H  HCH2   0   0.229  -1.2028   1.0532  -3.7529
 IN7  H132  H  HCH2   0   0.246   0.1150   2.1825  -4.0313
 IN7  H151  H  HCH2   0   0.259  -0.5914   2.0953  -1.6894
 IN7  H152  H  HCH2   0   0.224   1.1155   1.7061  -1.8781
 IN7  H181  H  HCH2   0   0.228   1.7047  -0.8476  -1.7787
 IN7  H182  H  HCH2   0   0.263   0.3839  -1.9540  -1.4497
 IN7  H10   H  H      0   0.253  -0.1537  -0.3480  -9.5058
 IN7  H12   H  H      0   0.253   2.0925   0.2337  -8.6384
 IN7  H14   H  H      0   0.247   2.4661   0.4371  -6.2131
 IN7  H17   H  H      0   0.247  -1.6427  -0.5263  -5.5012
 IN7  H19   H  H      0   0.253  -2.0153  -0.7281  -7.9162
 IN7  HN2   H  HNC1   0   0.396   0.0763  -1.2949   5.1165
 IN7  H81   H  HCH2   0   0.256   0.8514   1.3580   5.8356
 IN7  H82   H  HCH2   0   0.245   0.9497   1.0641   4.1039

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
 IN7  C1   C2    aromatic  1.412  0.020  1.412
 IN7  C1   C6    aromatic  1.408  0.020  1.408
 IN7  C1   N1    single    1.375  0.020  1.375
 IN7  C2   C3    aromatic  1.377  0.020  1.377
 IN7  C2   H2    single    0.930  0.020  1.080
 IN7  C3   C4    aromatic  1.393  0.020  1.393
 IN7  C3   H3    single    0.930  0.020  1.080
 IN7  C7   C11   single    1.527  0.020  1.527
 IN7  C7   C18   single    1.519  0.020  1.519
 IN7  C7   H71   single    0.970  0.020  1.090
 IN7  C7   H72   single    0.970  0.020  1.090
 IN7  C6   C5    aromatic  1.383  0.020  1.383
 IN7  C6   H6    single    0.930  0.020  1.080
 IN7  O2   S     double    1.457  0.020  1.457
 IN7  C4   C5    aromatic  1.388  0.020  1.388
 IN7  C4   S     single    1.760  0.020  1.760
 IN7  C5   H5    single    0.930  0.020  1.080
 IN7  O3   C9    deloc     1.239  0.020  1.239
 IN7  S    O1    double    1.457  0.020  1.457
 IN7  S    N2    single    1.637  0.020  1.637
 IN7  C11  C13   single    1.527  0.020  1.527
 IN7  C11  C16   single    1.507  0.020  1.507
 IN7  C11  H11   single    0.970  0.020  1.090
 IN7  C13  C15   single    1.522  0.020  1.522
 IN7  C13  H131  single    0.970  0.020  1.090
 IN7  C13  H132  single    0.970  0.020  1.090
 IN7  C15  N1    single    1.453  0.020  1.453
 IN7  C15  H151  single    0.970  0.020  1.090
 IN7  C15  H152  single    0.970  0.020  1.090
 IN7  N1   C18   single    1.458  0.020  1.458
 IN7  C18  H181  single    0.970  0.020  1.090
 IN7  C18  H182  single    0.970  0.020  1.090
 IN7  C10  C12   aromatic  1.388  0.020  1.388
 IN7  C10  C19   aromatic  1.390  0.020  1.390
 IN7  C10  H10   single    0.930  0.020  1.080
 IN7  C12  C14   aromatic  1.390  0.020  1.390
 IN7  C12  H12   single    0.930  0.020  1.080
 IN7  C14  C16   aromatic  1.392  0.020  1.392
 IN7  C14  H14   single    0.930  0.020  1.080
 IN7  C16  C17   aromatic  1.395  0.020  1.395
 IN7  C17  C19   aromatic  1.388  0.020  1.388
 IN7  C17  H17   single    0.930  0.020  1.080
 IN7  C19  H19   single    0.930  0.020  1.080
 IN7  N2   C8    single    1.454  0.020  1.454
 IN7  N2   HN2   single    0.890  0.020  1.040
 IN7  C8   C9    single    1.547  0.020  1.547
 IN7  C8   H81   single    0.970  0.020  1.090
 IN7  C8   H82   single    0.970  0.020  1.090
 IN7  C9   O4    deloc     1.246  0.020  1.246

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
 IN7  N1    C1   C6    122.18  3.000
 IN7  N1    C1   C2    121.07  3.000
 IN7  C6    C1   C2    116.73  3.000
 IN7  H2    C2   C3    117.52  3.000
 IN7  H2    C2   C1    120.79  3.000
 IN7  C3    C2   C1    121.66  3.000
 IN7  H3    C3   C4    120.92  3.000
 IN7  H3    C3   C2    118.67  3.000
 IN7  C4    C3   C2    120.40  3.000
 IN7  H72   C7   H71   107.05  3.000
 IN7  H72   C7   C18   108.60  3.000
 IN7  H71   C7   C18   109.30  3.000
 IN7  H72   C7   C11   110.56  3.000
 IN7  H71   C7   C11   110.20  3.000
 IN7  C18   C7   C11   111.03  3.000
 IN7  H6    C6   C5    117.28  3.000
 IN7  H6    C6   C1    121.20  3.000
 IN7  C5    C6   C1    121.51  3.000
 IN7  S     C4   C5    120.90  3.000
 IN7  S     C4   C3    119.82  3.000
 IN7  C5    C4   C3    119.22  3.000
 IN7  H5    C5   C4    120.75  3.000
 IN7  H5    C5   C6    118.77  3.000
 IN7  C4    C5   C6    120.48  3.000
 IN7  N2    S    O1    106.92  3.000
 IN7  N2    S    C4    107.69  3.000
 IN7  O1    S    C4    107.66  3.000
 IN7  N2    S    O2    106.08  3.000
 IN7  O1    S    O2    119.65  3.000
 IN7  C4    S    O2    108.32  3.000
 IN7  H11   C11  C16   107.74  3.000
 IN7  H11   C11  C13   107.80  3.000
 IN7  C16   C11  C13   112.35  3.000
 IN7  H11   C11  C7    107.74  3.000
 IN7  C16   C11  C7    112.60  3.000
 IN7  C13   C11  C7    108.40  3.000
 IN7  H132  C13  H131  107.04  3.000
 IN7  H132  C13  C15   108.17  3.000
 IN7  H131  C13  C15   108.98  3.000
 IN7  H132  C13  C11   110.48  3.000
 IN7  H131  C13  C11   109.82  3.000
 IN7  C15   C13  C11   112.19  3.000
 IN7  H152  C15  H151  107.16  3.000
 IN7  H152  C15  N1    110.76  3.000
 IN7  H151  C15  N1    109.59  3.000
 IN7  H152  C15  C13   109.94  3.000
 IN7  H151  C15  C13   107.60  3.000
 IN7  N1    C15  C13   111.64  3.000
 IN7  C18   N1   C15   113.16  3.000
 IN7  C18   N1   C1    119.73  3.000
 IN7  C15   N1   C1    119.68  3.000
 IN7  H182  C18  H181  106.80  3.000
 IN7  H182  C18  N1    110.46  3.000
 IN7  H181  C18  N1    109.52  3.000
 IN7  H182  C18  C7    108.62  3.000
 IN7  H181  C18  C7    109.44  3.000
 IN7  N1    C18  C7    111.87  3.000
 IN7  H10   C10  C19   120.27  3.000
 IN7  H10   C10  C12   120.31  3.000
 IN7  C19   C10  C12   119.42  3.000
 IN7  H12   C12  C14   119.80  3.000
 IN7  H12   C12  C10   120.11  3.000
 IN7  C14   C12  C10   120.09  3.000
 IN7  H14   C14  C16   119.36  3.000
 IN7  H14   C14  C12   119.55  3.000
 IN7  C16   C14  C12   121.09  3.000
 IN7  C17   C16  C14   118.24  3.000
 IN7  C17   C16  C11   121.16  3.000
 IN7  C14   C16  C11   120.60  3.000
 IN7  H17   C17  C19   119.13  3.000
 IN7  H17   C17  C16   119.95  3.000
 IN7  C19   C17  C16   120.92  3.000
 IN7  H19   C19  C17   119.72  3.000
 IN7  H19   C19  C10   120.04  3.000
 IN7  C17   C19  C10   120.24  3.000
 IN7  HN2   N2   C8    109.98  3.000
 IN7  HN2   N2   S     113.90  3.000
 IN7  C8    N2   S     119.69  3.000
 IN7  H82   C8   H81   106.99  3.000
 IN7  H82   C8   C9    107.10  3.000
 IN7  H81   C8   C9    109.81  3.000
 IN7  H82   C8   N2    112.32  3.000
 IN7  H81   C8   N2    110.57  3.000
 IN7  C9    C8   N2    109.94  3.000
 IN7  O4    C9   C8    116.64  3.000
 IN7  O4    C9   O3    128.13  3.000
 IN7  C8    C9   O3    115.21  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
 IN7  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 IN7  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 IN7  CONST_03  C5   C6   C1   C2      0.00   0.0  0
 IN7  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 IN7  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 IN7  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 IN7  CONST_07  C16  C14  C12  C10     0.00   0.0  0
 IN7  CONST_08  C16  C17  C19  C10     0.00   0.0  0
 IN7  CONST_09  C17  C19  C10  C12     0.00   0.0  0
 IN7  CONST_10  C17  C16  C14  C12     0.00   0.0  0
 IN7  CONST_11  C19  C10  C12  C14     0.00   0.0  0
 IN7  CONST_12  C19  C17  C16  C14     0.00   0.0  0
 IN7  CONST_13  N1   C1   C2   C3    180.00   0.0  0
 IN7  CONST_14  N1   C1   C6   C5    180.00   0.0  0
 IN7  CONST_15  C12  C14  C16  C11   180.00   0.0  0
 IN7  CONST_16  C19  C17  C16  C11   180.00   0.0  0
 IN7  CONST_17  S    C4   C3   C2    180.00   0.0  0
 IN7  CONST_18  S    C4   C5   C6    180.00   0.0  0
 IN7  CONST_19  H3   C3   C2   C1    180.00   0.0  0
 IN7  CONST_20  H5   C5   C6   C1    180.00   0.0  0
 IN7  CONST_21  H6   C6   C1   C2    180.00   0.0  0
 IN7  CONST_22  H2   C2   C1   C6    180.00   0.0  0
 IN7  CONST_23  H14  C14  C16  C11     0.00   0.0  0
 IN7  CONST_24  H17  C17  C16  C11     0.00   0.0  0
 IN7  CONST_25  H19  C19  C10  C12   180.00   0.0  0
 IN7  CONST_26  H10  C10  C12  C14   180.00   0.0  0
 IN7  CONST_27  H12  C12  C14  C16   180.00   0.0  0
 IN7  Var_01    C13  C15  N1   C1   -155.96  30.0  1
 IN7  Var_02    C7   C18  N1   C1    154.50  30.0  1
 IN7  Var_03    C15  N1   C1   C2    176.50  30.0  2
 IN7  Var_04    N1   C18  C7   C11    56.34  30.0  1
 IN7  Var_05    N1   C15  C13  C11   -54.28  30.0  1
 IN7  Var_06    O2   S    C4   C3    -32.06  30.0  2
 IN7  Var_07    C8   N2   S    C4     59.57  30.0  3
 IN7  Var_08    N2   C8   C9   O3   -172.41  30.0  3
 IN7  Var_09    C9   C8   N2   S    -149.68  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
 IN7  chir_01  C11  C7  C13  C16  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
 IN7  plan-1  C1   0.020
 IN7  plan-1  C2   0.020
 IN7  plan-1  C3   0.020
 IN7  plan-1  C6   0.020
 IN7  plan-1  C4   0.020
 IN7  plan-1  C5   0.020
 IN7  plan-1  S    0.020
 IN7  plan-1  N1   0.020
 IN7  plan-1  H2   0.020
 IN7  plan-1  H3   0.020
 IN7  plan-1  H6   0.020
 IN7  plan-1  H5   0.020
 IN7  plan-2  C11  0.020
 IN7  plan-2  C10  0.020
 IN7  plan-2  C12  0.020
 IN7  plan-2  C14  0.020
 IN7  plan-2  C16  0.020
 IN7  plan-2  C17  0.020
 IN7  plan-2  C19  0.020
 IN7  plan-2  H10  0.020
 IN7  plan-2  H12  0.020
 IN7  plan-2  H14  0.020
 IN7  plan-2  H17  0.020
 IN7  plan-2  H19  0.020
 IN7  plan-3  O3   0.020
 IN7  plan-3  C8   0.020
 IN7  plan-3  C9   0.020
 IN7  plan-3  O4   0.020

