# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 06:18:56 2020
#   Inital geometry file: a 130 line input string
#   Ligand name: (2R)-N-hydroxy-3-naphthalen-2-yl-2-[(naphthalen-2-ylsulfonyl)amino]propanamide (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ONC(=O)[C@@H](Cc1ccc2ccccc2c1)N[S](=O)(=O)c3ccc4ccccc4c3
#
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
 GVR  GVR  '(2R)-N-hydroxy-3-naphthalen-2-yl-2-[(naphthalen-2-ylsulfonyl)amino]propanamide (non-preferred name)'  ligand  50  30  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GVR
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
 GVR  O28   O  O     0  -0.479  11.1275  10.6920  -19.8374
 GVR  C27   C  C     0   0.533  11.9233  10.5934  -18.9196
 GVR  N29   N  NH1   0  -0.362  12.8819   9.6649  -18.8456
 GVR  O30   O  OH1   0  -0.540  12.9194   8.6538  -19.7543
 GVR  C26   C  CH1   0  -0.172  11.8706  11.5620  -17.7416
 GVR  C25   C  CH2   0  -0.561  10.5323  11.4201  -17.0077
 GVR  C15   C  CR6   0   0.132  10.3798  12.4695  -15.9414
 GVR  C16   C  CR16  0  -0.331  10.5132  12.1350  -14.5751
 GVR  C17   C  CR16  0  -0.292  10.3801  13.0865  -13.6000
 GVR  C20   C  CR66  0   0.110  10.1069  14.4298  -13.9355
 GVR  C21   C  CR16  0  -0.309   9.9537  15.4375  -12.9539
 GVR  C19   C  CR66  0   0.149   9.9826  14.7782  -15.3049
 GVR  C24   C  CR16  0  -0.296   9.6997  16.1208  -15.6504
 GVR  C23   C  CR16  0  -0.238   9.5466  17.0705  -14.6805
 GVR  C22   C  CR16  0  -0.257   9.6781  16.7267  -13.3177
 GVR  C18   C  CR16  0  -0.362  10.1317  13.7743  -16.2841
 GVR  N1    N  NC1   0  -0.761  12.9748  11.3801  -16.8122
 GVR  S2    S  S     0   1.367  14.2664  12.4018  -16.8649
 GVR  O13   O  OS    0  -0.644  14.5871  12.5706  -18.2722
 GVR  O14   O  OS    0  -0.648  15.2456  11.8546  -15.9430
 GVR  C3    C  CR6   0  -0.194  13.7329  13.9601  -16.2227
 GVR  C4    C  CR16  0  -0.232  13.6251  14.1073  -14.8227
 GVR  C5    C  CR16  0  -0.284  13.2937  15.3259  -14.3079
 GVR  C8    C  CR66  0   0.136  13.0599  16.4366  -15.1520
 GVR  C9    C  CR16  0  -0.283  12.7646  17.7167  -14.6352
 GVR  C7    C  CR66  0   0.134  13.1304  16.2623  -16.5570
 GVR  C6    C  CR16  0  -0.300  13.4818  14.9972  -17.0780
 GVR  C12   C  CR16  0  -0.306  12.8794  17.3649  -17.4051
 GVR  C11   C  CR16  0  -0.255  12.5911  18.5929  -16.8754
 GVR  C10   C  CR16  0  -0.246  12.5410  18.7710  -15.4777
 GVR  H29   H  HNH1  0   0.420  13.4685   9.5529  -18.0315
 GVR  H26   H  HCH1  0   0.297  11.9012  12.5665  -18.1768
 GVR  H30   H  HOH1  0   0.480  13.5386   8.9299  -20.4430
 GVR  H251  H  HCH2  0   0.289   9.7334  11.5097  -17.7436
 GVR  H252  H  HCH2  0   0.278  10.4573  10.4184  -16.5767
 GVR  H1    H  HNC1  0   0.425  12.7335  11.0773  -15.8751
 GVR  H16   H  HCR6  0   0.253  10.7065  11.1053  -14.2956
 GVR  H18   H  HCR6  0   0.246  10.0273  14.0506  -17.3286
 GVR  H17   H  HCR6  0   0.251  10.4831  12.8131  -12.5566
 GVR  H21   H  HCR6  0   0.250  10.0567  15.1730  -11.9080
 GVR  H22   H  HCR6  0   0.253   9.5645  17.4916  -12.5604
 GVR  H24   H  HCR6  0   0.245   9.6115  16.3868  -16.6966
 GVR  H23   H  HCR6  0   0.250   9.3376  18.0959  -14.9546
 GVR  H4    H  HCR6  0   0.275  13.8131  13.2726  -14.1614
 GVR  H6    H  HCR6  0   0.281  13.5716  14.8768  -18.1501
 GVR  H5    H  HCR6  0   0.263  13.2149  15.4541  -13.2361
 GVR  H9    H  HCR6  0   0.255  12.7105  17.8494  -13.5622
 GVR  H10   H  HCR6  0   0.260  12.3149  19.7490  -15.0736
 GVR  H12   H  HCR6  0   0.259  12.9256  17.2255  -18.4783
 GVR  H11   H  HCR6  0   0.261  12.4044  19.4347  -17.5291

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
 GVR  O28  C27   double    1.219  0.020  1.219
 GVR  C27  N29   single    1.337  0.020  1.337
 GVR  C27  C26   single    1.526  0.020  1.526
 GVR  N29  O30   single    1.360  0.020  1.360
 GVR  C26  C25   single    1.533  0.020  1.533
 GVR  C26  N1    single    1.455  0.020  1.455
 GVR  C25  C15   single    1.504  0.020  1.504
 GVR  C15  C16   aromatic  1.413  0.020  1.413
 GVR  C15  C18   aromatic  1.372  0.020  1.372
 GVR  C16  C17   aromatic  1.369  0.020  1.369
 GVR  C17  C20   aromatic  1.411  0.020  1.411
 GVR  C20  C21   aromatic  1.415  0.020  1.415
 GVR  C20  C19   aromatic  1.419  0.020  1.419
 GVR  C21  C22   aromatic  1.368  0.020  1.368
 GVR  C19  C24   aromatic  1.415  0.020  1.415
 GVR  C19  C18   aromatic  1.410  0.020  1.410
 GVR  C24  C23   aromatic  1.366  0.020  1.366
 GVR  C23  C22   aromatic  1.412  0.020  1.412
 GVR  N1   S2    single    1.648  0.020  1.648
 GVR  S2   O13   double    1.453  0.020  1.453
 GVR  S2   O14   double    1.452  0.020  1.452
 GVR  S2   C3    single    1.768  0.020  1.768
 GVR  C3   C4    aromatic  1.412  0.020  1.412
 GVR  C3   C6    aromatic  1.368  0.020  1.368
 GVR  C4   C5    aromatic  1.364  0.020  1.364
 GVR  C5   C8    aromatic  1.414  0.020  1.414
 GVR  C8   C9    aromatic  1.412  0.020  1.412
 GVR  C8   C7    aromatic  1.417  0.020  1.417
 GVR  C9   C10   aromatic  1.368  0.020  1.368
 GVR  C7   C6    aromatic  1.413  0.020  1.413
 GVR  C7   C12   aromatic  1.413  0.020  1.413
 GVR  C12  C11   aromatic  1.368  0.020  1.368
 GVR  C11  C10   aromatic  1.410  0.020  1.410
 GVR  N29  H29   single    0.860  0.020  1.020
 GVR  C26  H26   single    0.970  0.020  1.090
 GVR  O30  H30   single    0.850  0.020  0.980
 GVR  C25  H251  single    0.970  0.020  1.090
 GVR  C25  H252  single    0.970  0.020  1.090
 GVR  N1   H1    single    0.890  0.020  1.040
 GVR  C16  H16   single    0.930  0.020  1.080
 GVR  C18  H18   single    0.930  0.020  1.080
 GVR  C17  H17   single    0.930  0.020  1.080
 GVR  C21  H21   single    0.930  0.020  1.080
 GVR  C22  H22   single    0.930  0.020  1.080
 GVR  C24  H24   single    0.930  0.020  1.080
 GVR  C23  H23   single    0.930  0.020  1.080
 GVR  C4   H4    single    0.930  0.020  1.080
 GVR  C6   H6    single    0.930  0.020  1.080
 GVR  C5   H5    single    0.930  0.020  1.080
 GVR  C9   H9    single    0.930  0.020  1.080
 GVR  C10  H10   single    0.930  0.020  1.080
 GVR  C12  H12   single    0.930  0.020  1.080
 GVR  C11  H11   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
 GVR  C26   C27  N29   115.02  3.000
 GVR  C26   C27  O28   120.49  3.000
 GVR  N29   C27  O28   124.49  3.000
 GVR  H29   N29  O30   116.12  3.000
 GVR  H29   N29  C27   122.58  3.000
 GVR  O30   N29  C27   119.95  3.000
 GVR  H30   O30  N29   106.34  3.000
 GVR  H26   C26  N1    110.33  3.000
 GVR  H26   C26  C25   107.43  3.000
 GVR  N1    C26  C25   110.20  3.000
 GVR  H26   C26  C27   105.93  3.000
 GVR  N1    C26  C27   112.80  3.000
 GVR  C25   C26  C27   109.94  3.000
 GVR  H252  C25  H251  106.93  3.000
 GVR  H252  C25  C15   110.67  3.000
 GVR  H251  C25  C15   110.31  3.000
 GVR  H252  C25  C26   109.48  3.000
 GVR  H251  C25  C26   108.01  3.000
 GVR  C15   C25  C26   111.31  3.000
 GVR  C18   C15  C16   118.94  3.000
 GVR  C18   C15  C25   120.33  3.000
 GVR  C16   C15  C25   120.72  3.000
 GVR  H16   C16  C17   119.59  3.000
 GVR  H16   C16  C15   119.40  3.000
 GVR  C17   C16  C15   121.00  3.000
 GVR  H17   C17  C20   119.17  3.000
 GVR  H17   C17  C16   120.09  3.000
 GVR  C20   C17  C16   120.73  3.000
 GVR  C19   C20  C21   119.03  3.000
 GVR  C19   C20  C17   118.70  3.000
 GVR  C21   C20  C17   122.27  3.000
 GVR  H21   C21  C22   120.40  3.000
 GVR  H21   C21  C20   119.03  3.000
 GVR  C22   C21  C20   120.57  3.000
 GVR  C18   C19  C24   121.81  3.000
 GVR  C18   C19  C20   119.09  3.000
 GVR  C24   C19  C20   119.10  3.000
 GVR  H24   C24  C23   120.40  3.000
 GVR  H24   C24  C19   119.02  3.000
 GVR  C23   C24  C19   120.58  3.000
 GVR  H23   C23  C22   119.57  3.000
 GVR  H23   C23  C24   120.05  3.000
 GVR  C22   C23  C24   120.38  3.000
 GVR  H22   C22  C23   119.57  3.000
 GVR  H22   C22  C21   120.08  3.000
 GVR  C23   C22  C21   120.34  3.000
 GVR  H18   C18  C19   118.47  3.000
 GVR  H18   C18  C15   120.00  3.000
 GVR  C19   C18  C15   121.52  3.000
 GVR  H1    N1   S2    113.66  3.000
 GVR  H1    N1   C26   116.56  3.000
 GVR  S2    N1   C26   119.80  3.000
 GVR  C3    S2   O14   107.76  3.000
 GVR  C3    S2   O13   108.42  3.000
 GVR  O14   S2   O13   120.65  3.000
 GVR  C3    S2   N1    107.36  3.000
 GVR  O14   S2   N1    105.94  3.000
 GVR  O13   S2   N1    106.02  3.000
 GVR  C6    C3   C4    121.82  3.000
 GVR  C6    C3   S2    119.78  3.000
 GVR  C4    C3   S2    118.37  3.000
 GVR  H4    C4   C5    120.08  3.000
 GVR  H4    C4   C3    120.84  3.000
 GVR  C5    C4   C3    119.08  3.000
 GVR  H5    C5   C8    119.07  3.000
 GVR  H5    C5   C4    119.82  3.000
 GVR  C8    C5   C4    121.10  3.000
 GVR  C7    C8   C9    119.00  3.000
 GVR  C7    C8   C5    119.12  3.000
 GVR  C9    C8   C5    121.88  3.000
 GVR  H9    C9   C10   120.52  3.000
 GVR  H9    C9   C8    118.98  3.000
 GVR  C10   C9   C8    120.50  3.000
 GVR  C12   C7   C6    121.43  3.000
 GVR  C12   C7   C8    119.34  3.000
 GVR  C6    C7   C8    119.22  3.000
 GVR  H6    C6   C7    119.05  3.000
 GVR  H6    C6   C3    121.32  3.000
 GVR  C7    C6   C3    119.61  3.000
 GVR  H12   C12  C11   120.54  3.000
 GVR  H12   C12  C7    119.11  3.000
 GVR  C11   C12  C7    120.35  3.000
 GVR  H11   C11  C10   119.64  3.000
 GVR  H11   C11  C12   120.05  3.000
 GVR  C10   C11  C12   120.31  3.000
 GVR  H10   C10  C11   119.46  3.000
 GVR  H10   C10  C9    120.05  3.000
 GVR  C11   C10  C9    120.49  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
 GVR  CONST_01  C20  C17  C16  C15     0.00   0.0  0
 GVR  CONST_02  C20  C19  C18  C15     0.00   0.0  0
 GVR  CONST_03  C24  C19  C18  C15   180.00   0.0  0
 GVR  CONST_04  C19  C18  C15  C16     0.00   0.0  0
 GVR  CONST_05  C21  C20  C17  C16   180.00   0.0  0
 GVR  CONST_06  C19  C20  C17  C16     0.00   0.0  0
 GVR  CONST_07  C18  C15  C16  C17     0.00   0.0  0
 GVR  CONST_08  C22  C21  C20  C17   180.00   0.0  0
 GVR  CONST_09  C24  C19  C20  C17   180.00   0.0  0
 GVR  CONST_10  C18  C19  C20  C17     0.00   0.0  0
 GVR  CONST_11  C23  C22  C21  C20     0.00   0.0  0
 GVR  CONST_12  C23  C24  C19  C20     0.00   0.0  0
 GVR  CONST_13  C24  C19  C20  C21     0.00   0.0  0
 GVR  CONST_14  C18  C19  C20  C21   180.00   0.0  0
 GVR  CONST_15  C24  C23  C22  C21     0.00   0.0  0
 GVR  CONST_16  C22  C21  C20  C19     0.00   0.0  0
 GVR  CONST_17  C22  C23  C24  C19     0.00   0.0  0
 GVR  CONST_18  C18  C19  C24  C23   180.00   0.0  0
 GVR  CONST_19  C8   C5   C4   C3      0.00   0.0  0
 GVR  CONST_20  C8   C7   C6   C3      0.00   0.0  0
 GVR  CONST_21  C12  C7   C6   C3    180.00   0.0  0
 GVR  CONST_22  C7   C6   C3   C4      0.00   0.0  0
 GVR  CONST_23  C9   C8   C5   C4    180.00   0.0  0
 GVR  CONST_24  C7   C8   C5   C4      0.00   0.0  0
 GVR  CONST_25  C6   C3   C4   C5      0.00   0.0  0
 GVR  CONST_26  C10  C9   C8   C5    180.00   0.0  0
 GVR  CONST_27  C6   C7   C8   C5      0.00   0.0  0
 GVR  CONST_28  C12  C7   C8   C5    180.00   0.0  0
 GVR  CONST_29  C11  C10  C9   C8      0.00   0.0  0
 GVR  CONST_30  C11  C12  C7   C8      0.00   0.0  0
 GVR  CONST_31  C6   C7   C8   C9    180.00   0.0  0
 GVR  CONST_32  C12  C7   C8   C9      0.00   0.0  0
 GVR  CONST_33  C12  C11  C10  C9      0.00   0.0  0
 GVR  CONST_34  C10  C9   C8   C7      0.00   0.0  0
 GVR  CONST_35  C10  C11  C12  C7      0.00   0.0  0
 GVR  CONST_36  C11  C12  C7   C6    180.00   0.0  0
 GVR  CONST_37  C17  C16  C15  C25   180.00   0.0  0
 GVR  CONST_38  C19  C18  C15  C25   180.00   0.0  0
 GVR  CONST_39  C5   C4   C3   S2    180.00   0.0  0
 GVR  CONST_40  C7   C6   C3   S2    180.00   0.0  0
 GVR  CONST_41  H17  C17  C16  C15   180.00   0.0  0
 GVR  CONST_42  H18  C18  C15  C16   180.00   0.0  0
 GVR  CONST_43  H21  C21  C20  C17     0.00   0.0  0
 GVR  CONST_44  H16  C16  C17  C20   180.00   0.0  0
 GVR  CONST_45  H22  C22  C21  C20   180.00   0.0  0
 GVR  CONST_46  H24  C24  C19  C20   180.00   0.0  0
 GVR  CONST_47  H23  C23  C22  C21   180.00   0.0  0
 GVR  CONST_48  H5   C5   C4   C3    180.00   0.0  0
 GVR  CONST_49  H6   C6   C3   C4    180.00   0.0  0
 GVR  CONST_50  H9   C9   C8   C5      0.00   0.0  0
 GVR  CONST_51  H4   C4   C5   C8    180.00   0.0  0
 GVR  CONST_52  H10  C10  C9   C8    180.00   0.0  0
 GVR  CONST_53  H12  C12  C7   C8    180.00   0.0  0
 GVR  CONST_54  H11  C11  C10  C9    180.00   0.0  0
 GVR  CONST_55  O30  N29  C27  O28     0.00   0.0  0
 GVR  CONST_56  C26  C27  N29  O30   180.00   0.0  0
 GVR  CONST_57  H29  N29  C27  O28   180.00   0.0  0
 GVR  Var_01    C16  C15  C25  C26  -105.70  30.0  2
 GVR  Var_02    C4   C3   S2   N1     78.41  30.0  2
 GVR  Var_03    C3   S2   N1   C26    72.03  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
 GVR  chir_01  C26  C27  C25  N1  negativ

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
 GVR  plan-1  C25  0.020
 GVR  plan-1  C15  0.020
 GVR  plan-1  C16  0.020
 GVR  plan-1  C17  0.020
 GVR  plan-1  C20  0.020
 GVR  plan-1  C21  0.020
 GVR  plan-1  C19  0.020
 GVR  plan-1  C24  0.020
 GVR  plan-1  C23  0.020
 GVR  plan-1  C22  0.020
 GVR  plan-1  C18  0.020
 GVR  plan-1  H16  0.020
 GVR  plan-1  H18  0.020
 GVR  plan-1  H17  0.020
 GVR  plan-1  H21  0.020
 GVR  plan-1  H22  0.020
 GVR  plan-1  H24  0.020
 GVR  plan-1  H23  0.020
 GVR  plan-2  S2   0.020
 GVR  plan-2  C3   0.020
 GVR  plan-2  C4   0.020
 GVR  plan-2  C5   0.020
 GVR  plan-2  C8   0.020
 GVR  plan-2  C9   0.020
 GVR  plan-2  C7   0.020
 GVR  plan-2  C6   0.020
 GVR  plan-2  C12  0.020
 GVR  plan-2  C11  0.020
 GVR  plan-2  C10  0.020
 GVR  plan-2  H4   0.020
 GVR  plan-2  H6   0.020
 GVR  plan-2  H5   0.020
 GVR  plan-2  H9   0.020
 GVR  plan-2  H10  0.020
 GVR  plan-2  H12  0.020
 GVR  plan-2  H11  0.020
 GVR  plan-3  O28  0.020
 GVR  plan-3  C27  0.020
 GVR  plan-3  N29  0.020
 GVR  plan-3  O30  0.020
 GVR  plan-3  C26  0.020
 GVR  plan-3  H29  0.020

