# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 10:04:49 2021
#   Inital geometry file: a 110 line input string
#   Ligand name: 7-{[(5-chloronaphthalen-1-yl)sulfonyl]amino}heptanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCCCCCN[S](=O)(=O)c1cccc2c(Cl)cccc12
#
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
 V8Y  V8Y  '7-{[(5-chloronaphthalen-1-yl)sulfonyl]amino}heptanoic acid'  ligand  44  24  .  2022-03-29  2022-11-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_V8Y
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
 V8Y  CL1  CL  CL    0  -0.116  -10.0407  19.8767  16.3596
 V8Y  C1   C   CR6   0  -0.226  -13.2872  23.4140  18.2592
 V8Y  N1   N   NC1   0  -0.739  -15.2531  25.1411  19.1312
 V8Y  O1   O   OS    0  -0.660  -13.1715  26.0230  18.1031
 V8Y  S1   S   S     0   1.392  -13.6421  24.9922  19.0162
 V8Y  C2   C   CR16  0  -0.246  -14.3250  22.5704  17.9779
 V8Y  O2   O   OS    0  -0.661  -13.1146  24.9410  20.3705
 V8Y  C3   C   CR16  0  -0.241  -14.0793  21.3209  17.3820
 V8Y  O3   O   O     0  -0.452  -18.7285  30.5216  23.6435
 V8Y  C4   C   CR16  0  -0.289  -12.8042  20.9394  17.0849
 V8Y  O4   O   OH1   0  -0.590  -16.5753  30.5593  23.0687
 V8Y  C5   C   CR6   0  -0.121  -10.3665  21.4102  17.0959
 V8Y  C6   C   CR16  0  -0.212   -9.3123  22.2252  17.3921
 V8Y  C7   C   CR16  0  -0.255   -9.5548  23.4722  17.9902
 V8Y  C8   C   CR16  0  -0.328  -10.8264  23.8816  18.2775
 V8Y  C9   C   CR66  0   0.149  -11.9355  23.0544  17.9786
 V8Y  C10  C   CR66  0   0.196  -11.7067  21.7831  17.3761
 V8Y  C11  C   CH2   0  -0.279  -16.1114  25.5546  18.0240
 V8Y  C12  C   CH2   0  -0.455  -17.4113  26.1353  18.5571
 V8Y  C13  C   CH2   0  -0.416  -17.2257  27.3608  19.4428
 V8Y  C14  C   CH2   0  -0.428  -18.5568  27.9617  19.8781
 V8Y  C15  C   CH2   0  -0.442  -18.4231  29.1742  20.7949
 V8Y  C16  C   CH2   0  -0.544  -17.8851  28.8098  22.1849
 V8Y  C17  C   C     0   0.529  -17.7961  30.0331  23.0523
 V8Y  H17  H   HNC1  0   0.424  -15.6782  24.5964  19.8720
 V8Y  H21  H   HCR6  0   0.282  -15.3451  22.8427  18.2077
 V8Y  H3   H   HCR6  0   0.279  -14.9109  20.6665  17.1614
 V8Y  H4   H   HCR6  0   0.269  -12.6326  19.9770  16.6242
 V8Y  H1   H   HOH1  0   0.478  -16.5711  31.3681  23.6026
 V8Y  H6   H   HCR6  0   0.290   -8.2998  21.9168  17.1727
 V8Y  H7   H   HCR6  0   0.279   -8.7163  24.1134  18.2255
 V8Y  H8   H   HCR6  0   0.264  -10.9589  24.8488  18.7373
 V8Y  H11  H   HCH2  0   0.259  -15.5826  26.3105  17.4450
 V8Y  H8L  H   HCH2  0   0.247  -16.3273  24.7195  17.3517
 V8Y  H12  H   HCH2  0   0.243  -18.0264  26.3924  17.6904
 V8Y  H8M  H   HCH2  0   0.232  -17.9644  25.3635  19.1018
 V8Y  H13  H   HCH2  0   0.225  -16.6293  27.0854  20.3166
 V8Y  H8O  H   HCH2  0   0.217  -16.6445  28.1161  18.9029
 V8Y  H14  H   HCH2  0   0.231  -19.1193  28.2620  18.9890
 V8Y  H8N  H   HCH2  0   0.218  -19.1610  27.1962  20.3765
 V8Y  H15  H   HCH2  0   0.233  -17.7692  29.9158  20.3266
 V8Y  H8P  H   HCH2  0   0.242  -19.4015  29.6464  20.9092
 V8Y  H16  H   HCH2  0   0.263  -18.5654  28.1003  22.6592
 V8Y  H8Q  H   HCH2  0   0.258  -16.9075  28.3338  22.1055

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
 V8Y  C6   C7   aromatic  1.404  0.020  1.404
 V8Y  C6   C5   aromatic  1.365  0.020  1.365
 V8Y  CL1  C5   single    1.732  0.020  1.732
 V8Y  C7   C8   aromatic  1.366  0.020  1.366
 V8Y  C5   C10  aromatic  1.419  0.020  1.419
 V8Y  O1   S1   double    1.455  0.020  1.455
 V8Y  C8   C9   aromatic  1.415  0.020  1.415
 V8Y  C10  C9   aromatic  1.425  0.020  1.425
 V8Y  C10  C4   aromatic  1.415  0.020  1.415
 V8Y  C9   C1   aromatic  1.427  0.020  1.427
 V8Y  C4   C3   aromatic  1.364  0.020  1.364
 V8Y  C1   S1   single    1.786  0.020  1.786
 V8Y  C1   C2   aromatic  1.367  0.020  1.367
 V8Y  C3   C2   aromatic  1.406  0.020  1.406
 V8Y  S1   O2   double    1.454  0.020  1.454
 V8Y  S1   N1   single    1.622  0.020  1.622
 V8Y  C11  N1   single    1.461  0.020  1.461
 V8Y  C11  C12  single    1.520  0.020  1.520
 V8Y  C12  C13  single    1.523  0.020  1.523
 V8Y  C14  C13  single    1.524  0.020  1.524
 V8Y  C14  C15  single    1.526  0.020  1.526
 V8Y  C15  C16  single    1.534  0.020  1.534
 V8Y  C16  C17  single    1.502  0.020  1.502
 V8Y  O3   C17  double    1.207  0.020  1.207
 V8Y  C17  O4   single    1.329  0.020  1.329
 V8Y  N1   H17  single    0.890  0.020  1.040
 V8Y  C2   H21  single    0.930  0.020  1.080
 V8Y  C3   H3   single    0.930  0.020  1.080
 V8Y  C4   H4   single    0.930  0.020  1.080
 V8Y  O4   H1   single    0.850  0.020  0.980
 V8Y  C6   H6   single    0.930  0.020  1.080
 V8Y  C7   H7   single    0.930  0.020  1.080
 V8Y  C8   H8   single    0.930  0.020  1.080
 V8Y  C11  H11  single    0.970  0.020  1.090
 V8Y  C11  H8L  single    0.970  0.020  1.090
 V8Y  C12  H12  single    0.970  0.020  1.090
 V8Y  C12  H8M  single    0.970  0.020  1.090
 V8Y  C13  H13  single    0.970  0.020  1.090
 V8Y  C13  H8O  single    0.970  0.020  1.090
 V8Y  C14  H14  single    0.970  0.020  1.090
 V8Y  C14  H8N  single    0.970  0.020  1.090
 V8Y  C15  H15  single    0.970  0.020  1.090
 V8Y  C15  H8P  single    0.970  0.020  1.090
 V8Y  C16  H16  single    0.970  0.020  1.090
 V8Y  C16  H8Q  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
 V8Y  C9   C1   C2   121.57  3.000
 V8Y  C2   C1   S1   118.80  3.000
 V8Y  C9   C1   S1   119.63  3.000
 V8Y  H17  N1   C11  117.39  3.000
 V8Y  H17  N1   S1   114.79  3.000
 V8Y  C11  N1   S1   123.77  3.000
 V8Y  O2   S1   O1   119.47  3.000
 V8Y  O2   S1   N1   107.31  3.000
 V8Y  O1   S1   N1   107.50  3.000
 V8Y  N1   S1   C1   107.97  3.000
 V8Y  O2   S1   C1   106.95  3.000
 V8Y  O1   S1   C1   107.20  3.000
 V8Y  H21  C2   C3   118.62  3.000
 V8Y  H21  C2   C1   121.17  3.000
 V8Y  C3   C2   C1   120.21  3.000
 V8Y  H3   C3   C4   120.36  3.000
 V8Y  H3   C3   C2   119.35  3.000
 V8Y  C4   C3   C2   120.29  3.000
 V8Y  H4   C4   C10  119.71  3.000
 V8Y  H4   C4   C3   119.38  3.000
 V8Y  C10  C4   C3   120.91  3.000
 V8Y  H1   O4   C17  109.94  3.000
 V8Y  C10  C5   C6   121.98  3.000
 V8Y  C10  C5   CL1  119.62  3.000
 V8Y  C6   C5   CL1  118.40  3.000
 V8Y  H6   C6   C7   120.10  3.000
 V8Y  H6   C6   C5   120.60  3.000
 V8Y  C7   C6   C5   119.29  3.000
 V8Y  H7   C7   C8   119.88  3.000
 V8Y  H7   C7   C6   119.03  3.000
 V8Y  C8   C7   C6   121.09  3.000
 V8Y  H8   C8   C9   121.17  3.000
 V8Y  H8   C8   C7   118.19  3.000
 V8Y  C9   C8   C7   120.64  3.000
 V8Y  C10  C9   C8   119.00  3.000
 V8Y  C10  C9   C1   117.39  3.000
 V8Y  C8   C9   C1   123.61  3.000
 V8Y  C9   C10  C5   117.99  3.000
 V8Y  C9   C10  C4   119.64  3.000
 V8Y  C5   C10  C4   122.37  3.000
 V8Y  H8L  C11  H11  107.40  3.000
 V8Y  H8L  C11  C12  109.78  3.000
 V8Y  H11  C11  C12  109.66  3.000
 V8Y  H8L  C11  N1   111.46  3.000
 V8Y  H11  C11  N1   108.31  3.000
 V8Y  C12  C11  N1   110.17  3.000
 V8Y  H8M  C12  H12  106.02  3.000
 V8Y  H8M  C12  C13  109.85  3.000
 V8Y  H12  C12  C13  109.89  3.000
 V8Y  H8M  C12  C11  109.71  3.000
 V8Y  H12  C12  C11  107.03  3.000
 V8Y  C13  C12  C11  114.01  3.000
 V8Y  H8O  C13  H13  106.16  3.000
 V8Y  H8O  C13  C14  109.41  3.000
 V8Y  H13  C13  C14  110.34  3.000
 V8Y  H8O  C13  C12  109.44  3.000
 V8Y  H13  C13  C12  109.17  3.000
 V8Y  C14  C13  C12  112.14  3.000
 V8Y  H8N  C14  H14  106.14  3.000
 V8Y  H8N  C14  C15  109.29  3.000
 V8Y  H14  C14  C15  108.38  3.000
 V8Y  H8N  C14  C13  109.65  3.000
 V8Y  H14  C14  C13  108.98  3.000
 V8Y  C15  C14  C13  114.10  3.000
 V8Y  H8P  C15  H15  106.68  3.000
 V8Y  H8P  C15  C16  108.78  3.000
 V8Y  H15  C15  C16  109.83  3.000
 V8Y  H8P  C15  C14  109.13  3.000
 V8Y  H15  C15  C14  109.50  3.000
 V8Y  C16  C15  C14  112.73  3.000
 V8Y  H8Q  C16  H16  107.86  3.000
 V8Y  H8Q  C16  C17  110.15  3.000
 V8Y  H16  C16  C17  108.38  3.000
 V8Y  H8Q  C16  C15  110.62  3.000
 V8Y  H16  C16  C15  109.25  3.000
 V8Y  C17  C16  C15  110.52  3.000
 V8Y  C16  C17  O4   112.57  3.000
 V8Y  O4   C17  O3   122.89  3.000
 V8Y  C16  C17  O3   124.50  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
 V8Y  CONST_01  C7   C8   C9   C1    180.00   0.0  0
 V8Y  CONST_02  C5   C10  C9   C1    180.00   0.0  0
 V8Y  CONST_03  C4   C10  C9   C1      0.00   0.0  0
 V8Y  CONST_04  C4   C3   C2   C1      0.00   0.0  0
 V8Y  CONST_05  C8   C9   C1   C2    180.00   0.0  0
 V8Y  CONST_06  C10  C9   C1   C2      0.00   0.0  0
 V8Y  CONST_07  C10  C4   C3   C2      0.00   0.0  0
 V8Y  CONST_08  C5   C10  C4   C3    180.00   0.0  0
 V8Y  CONST_09  C9   C10  C4   C3      0.00   0.0  0
 V8Y  CONST_10  C9   C1   C2   C3      0.00   0.0  0
 V8Y  CONST_11  C6   C5   C10  C4    180.00   0.0  0
 V8Y  CONST_12  C8   C9   C10  C4    180.00   0.0  0
 V8Y  CONST_13  C8   C7   C6   C5      0.00   0.0  0
 V8Y  CONST_14  C8   C9   C10  C5      0.00   0.0  0
 V8Y  CONST_15  C9   C8   C7   C6      0.00   0.0  0
 V8Y  CONST_16  C9   C10  C5   C6      0.00   0.0  0
 V8Y  CONST_17  C10  C5   C6   C7      0.00   0.0  0
 V8Y  CONST_18  C10  C9   C8   C7      0.00   0.0  0
 V8Y  CONST_19  C7   C6   C5   CL1   180.00   0.0  0
 V8Y  CONST_20  C9   C10  C5   CL1   180.00   0.0  0
 V8Y  CONST_21  C4   C10  C5   CL1     0.00   0.0  0
 V8Y  CONST_22  C8   C9   C1   S1      0.00   0.0  0
 V8Y  CONST_23  C10  C9   C1   S1    180.00   0.0  0
 V8Y  CONST_24  C3   C2   C1   S1    180.00   0.0  0
 V8Y  CONST_25  H8   C8   C9   C1      0.00   0.0  0
 V8Y  CONST_26  H3   C3   C2   C1    180.00   0.0  0
 V8Y  CONST_27  H4   C4   C3   C2    180.00   0.0  0
 V8Y  CONST_28  H21  C2   C3   C4    180.00   0.0  0
 V8Y  CONST_29  H7   C7   C6   C5    180.00   0.0  0
 V8Y  CONST_30  H6   C6   C7   C8    180.00   0.0  0
 V8Y  CONST_31  H1   O4   C17  O3      0.00   0.0  0
 V8Y  Var_01    C9   C1   S1   N1    176.95  30.0  2
 V8Y  Var_02    C11  N1   S1   C1    -80.84  30.0  3
 V8Y  Var_03    C13  C12  C11  N1     60.30  30.0  3
 V8Y  Var_04    C12  C11  N1   S1   -156.87  30.0  2
 V8Y  Var_05    C15  C16  C17  O3     80.92  30.0  2
 V8Y  Var_06    C14  C13  C12  C11   176.24  30.0  3
 V8Y  Var_07    C15  C14  C13  C12   178.65  30.0  1
 V8Y  Var_08    C16  C15  C14  C13   -69.21  30.0  3
 V8Y  Var_09    C17  C16  C15  C14  -179.01  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
 V8Y  plan-1  CL1  0.020
 V8Y  plan-1  C1   0.020
 V8Y  plan-1  S1   0.020
 V8Y  plan-1  C2   0.020
 V8Y  plan-1  C3   0.020
 V8Y  plan-1  C4   0.020
 V8Y  plan-1  C5   0.020
 V8Y  plan-1  C6   0.020
 V8Y  plan-1  C7   0.020
 V8Y  plan-1  C8   0.020
 V8Y  plan-1  C9   0.020
 V8Y  plan-1  C10  0.020
 V8Y  plan-1  H21  0.020
 V8Y  plan-1  H3   0.020
 V8Y  plan-1  H4   0.020
 V8Y  plan-1  H6   0.020
 V8Y  plan-1  H7   0.020
 V8Y  plan-1  H8   0.020
 V8Y  plan-2  O3   0.020
 V8Y  plan-2  O4   0.020
 V8Y  plan-2  C16  0.020
 V8Y  plan-2  C17  0.020
 V8Y  plan-2  H1   0.020

