# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 16:41:12 2022
#   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  43  24  .  2022-03-29  2022-03-29
;
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  -10.7575  19.5444  16.0980
 V8Y  C1   C   CR6    0  -0.233  -13.0375  23.5578  18.4153
 V8Y  N1   N   NC1    0  -0.737  -14.6208  25.6261  19.3186
 V8Y  O1   O   OS     0  -0.655  -12.5413  26.1188  18.0710
 V8Y  S1   S   S      0   1.383  -13.0615  25.2178  19.0884
 V8Y  C2   C   CR16   0  -0.242  -14.1754  22.8061  18.5193
 V8Y  O2   O   OS     0  -0.651  -12.4275  25.1610  20.3940
 V8Y  C3   C   CR16   0  -0.242  -14.2075  21.4921  18.0238
 V8Y  O3   O   O      0  -0.605  -18.8501  31.1953  22.4784
 V8Y  C4   C   CR16   0  -0.287  -13.1025  20.9529  17.4346
 V8Y  O4   O   OC    -1  -0.626  -17.7803  30.1724  24.1458
 V8Y  C5   C   CR6    0  -0.119  -10.7324  21.1551  16.7341
 V8Y  C6   C   CR16   0  -0.211   -9.5712  21.8674  16.6507
 V8Y  C7   C   CR16   0  -0.253   -9.5271  23.1701  17.1723
 V8Y  C8   C   CR16   0  -0.326  -10.6276  23.7389  17.7488
 V8Y  C9   C   CR66   0   0.149  -11.8481  23.0268  17.8335
 V8Y  C10  C   CR66   0   0.193  -11.9035  21.6943  17.3271
 V8Y  C11  C   CH2    0  -0.284  -15.5025  25.9031  18.1822
 V8Y  C12  C   CH2    0  -0.467  -16.9114  26.1830  18.6771
 V8Y  C13  C   CH2    0  -0.414  -17.0352  27.4255  19.5500
 V8Y  C14  C   CH2    0  -0.419  -18.4799  27.7079  19.9465
 V8Y  C15  C   CH2    0  -0.410  -18.6726  28.9971  20.7405
 V8Y  C16  C   CH2    0  -0.581  -18.0080  28.9853  22.1092
 V8Y  C17  C   C      0   0.409  -18.2405  30.2329  22.9861
 V8Y  H17  H   HNC1   0   0.423  -15.0512  25.1951  20.1290
 V8Y  H21  H   HCR6   0   0.285  -15.0701  23.2032  18.9787
 V8Y  H3   H   HCR6   0   0.278  -15.1179  20.9154  18.1084
 V8Y  H4   H   HCR6   0   0.268  -13.1448  19.9440  17.0498
 V8Y  H6   H   HCR6   0   0.287   -8.6915  21.4350  16.1941
 V8Y  H7   H   HCR6   0   0.277   -8.6019  23.7274  17.1148
 V8Y  H8   H   HCR6   0   0.263  -10.5419  24.7421  18.1355
 V8Y  H11  H   HCH2   0   0.259  -15.1187  26.7725  17.6484
 V8Y  H8L  H   HCH2   0   0.248  -15.5253  25.0652  17.4788
 V8Y  H12  H   HCH2   0   0.243  -17.5445  26.2912  17.7925
 V8Y  H8M  H   HCH2   0   0.232  -17.2901  25.3059  19.2131
 V8Y  H13  H   HCH2   0   0.223  -16.4187  27.3152  20.4456
 V8Y  H8O  H   HCH2   0   0.211  -16.6325  28.2878  19.0071
 V8Y  H14  H   HCH2   0   0.213  -19.0877  27.7545  19.0367
 V8Y  H8N  H   HCH2   0   0.203  -18.8684  26.8604  20.5228
 V8Y  H15  H   HCH2   0   0.198  -18.2957  29.8388  20.1515
 V8Y  H8P  H   HCH2   0   0.207  -19.7442  29.1751  20.8633
 V8Y  H16  H   HCH2   0   0.207  -18.3411  28.1032  22.6689
 V8Y  H8Q  H   HCH2   0   0.218  -16.9252  28.8562  22.0031

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  1.416  0.020  1.416
 V8Y  C10  C9   aromatic  1.427  0.020  1.427
 V8Y  C10  C4   aromatic  1.414  0.020  1.414
 V8Y  C9   C1   aromatic  1.427  0.020  1.427
 V8Y  C4   C3   aromatic  1.363  0.020  1.363
 V8Y  C1   S1   single    1.791  0.020  1.791
 V8Y  C1   C2   aromatic  1.368  0.020  1.368
 V8Y  C3   C2   aromatic  1.405  0.020  1.405
 V8Y  S1   O2   double    1.453  0.020  1.453
 V8Y  S1   N1   single    1.628  0.020  1.628
 V8Y  C11  N1   single    1.465  0.020  1.465
 V8Y  C11  C12  single    1.519  0.020  1.519
 V8Y  C12  C13  single    1.524  0.020  1.524
 V8Y  C14  C13  single    1.525  0.020  1.525
 V8Y  C14  C15  single    1.526  0.020  1.526
 V8Y  C15  C16  single    1.522  0.020  1.522
 V8Y  C16  C17  single    1.543  0.020  1.543
 V8Y  O3   C17  deloc     1.247  0.020  1.247
 V8Y  C17  O4   deloc     1.249  0.020  1.249
 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  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   121.33  3.000
 V8Y  C2   C1   S1   118.01  3.000
 V8Y  C9   C1   S1   120.62  3.000
 V8Y  H17  N1   C11  116.43  3.000
 V8Y  H17  N1   S1   114.39  3.000
 V8Y  C11  N1   S1   120.94  3.000
 V8Y  O2   S1   O1   119.77  3.000
 V8Y  O2   S1   N1   107.50  3.000
 V8Y  O1   S1   N1   106.62  3.000
 V8Y  N1   S1   C1   107.36  3.000
 V8Y  O2   S1   C1   107.19  3.000
 V8Y  O1   S1   C1   107.84  3.000
 V8Y  H21  C2   C3   118.33  3.000
 V8Y  H21  C2   C1   121.25  3.000
 V8Y  C3   C2   C1   120.42  3.000
 V8Y  H3   C3   C4   120.35  3.000
 V8Y  H3   C3   C2   119.38  3.000
 V8Y  C4   C3   C2   120.26  3.000
 V8Y  H4   C4   C10  119.72  3.000
 V8Y  H4   C4   C3   119.43  3.000
 V8Y  C10  C4   C3   120.85  3.000
 V8Y  C10  C5   C6   121.97  3.000
 V8Y  C10  C5   CL1  119.66  3.000
 V8Y  C6   C5   CL1  118.38  3.000
 V8Y  H6   C6   C7   120.15  3.000
 V8Y  H6   C6   C5   120.62  3.000
 V8Y  C7   C6   C5   119.23  3.000
 V8Y  H7   C7   C8   119.80  3.000
 V8Y  H7   C7   C6   119.03  3.000
 V8Y  C8   C7   C6   121.18  3.000
 V8Y  H8   C8   C9   120.99  3.000
 V8Y  H8   C8   C7   118.33  3.000
 V8Y  C9   C8   C7   120.68  3.000
 V8Y  C10  C9   C8   118.83  3.000
 V8Y  C10  C9   C1   117.39  3.000
 V8Y  C8   C9   C1   123.78  3.000
 V8Y  C9   C10  C5   118.11  3.000
 V8Y  C9   C10  C4   119.72  3.000
 V8Y  C5   C10  C4   122.17  3.000
 V8Y  H8L  C11  H11  107.65  3.000
 V8Y  H8L  C11  C12  109.34  3.000
 V8Y  H11  C11  C12  109.82  3.000
 V8Y  H8L  C11  N1   111.50  3.000
 V8Y  H11  C11  N1   108.60  3.000
 V8Y  C12  C11  N1   109.90  3.000
 V8Y  H8M  C12  H12  105.96  3.000
 V8Y  H8M  C12  C13  110.15  3.000
 V8Y  H12  C12  C13  109.62  3.000
 V8Y  H8M  C12  C11  109.42  3.000
 V8Y  H12  C12  C11  106.96  3.000
 V8Y  C13  C12  C11  114.34  3.000
 V8Y  H8O  C13  H13  106.15  3.000
 V8Y  H8O  C13  C14  109.35  3.000
 V8Y  H13  C13  C14  109.88  3.000
 V8Y  H8O  C13  C12  109.15  3.000
 V8Y  H13  C13  C12  109.96  3.000
 V8Y  C14  C13  C12  112.16  3.000
 V8Y  H8N  C14  H14  105.84  3.000
 V8Y  H8N  C14  C15  109.57  3.000
 V8Y  H14  C14  C15  109.04  3.000
 V8Y  H8N  C14  C13  109.23  3.000
 V8Y  H14  C14  C13  108.52  3.000
 V8Y  C15  C14  C13  114.29  3.000
 V8Y  H8P  C15  H15  105.84  3.000
 V8Y  H8P  C15  C16  109.17  3.000
 V8Y  H15  C15  C16  109.86  3.000
 V8Y  H8P  C15  C14  108.65  3.000
 V8Y  H15  C15  C14  109.04  3.000
 V8Y  C16  C15  C14  113.97  3.000
 V8Y  H8Q  C16  H16  104.76  3.000
 V8Y  H8Q  C16  C17  107.42  3.000
 V8Y  H16  C16  C17  108.34  3.000
 V8Y  H8Q  C16  C15  110.21  3.000
 V8Y  H16  C16  C15  109.44  3.000
 V8Y  C17  C16  C15  116.06  3.000
 V8Y  C16  C17  O4   115.67  3.000
 V8Y  O4   C17  O3   126.54  3.000
 V8Y  C16  C17  O3   117.79  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  Var_01    C9   C1   S1   N1    166.15  30.0  2
 V8Y  Var_02    C11  N1   S1   C1    -71.37  30.0  3
 V8Y  Var_03    C13  C12  C11  N1     63.54  30.0  3
 V8Y  Var_04    C12  C11  N1   S1    176.96  30.0  1
 V8Y  Var_05    C15  C16  C17  O3     -5.91  30.0  3
 V8Y  Var_06    C14  C13  C12  C11   176.44  30.0  3
 V8Y  Var_07    C15  C14  C13  C12  -175.92  30.0  1
 V8Y  Var_08    C16  C15  C14  C13   -65.26  30.0  3
 V8Y  Var_09    C17  C16  C15  C14  -176.60  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

