# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 12:23:28 2020
#   Inital geometry file: a 121 line input string
#   Ligand name: N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-N~2~-(4-nitrobenzyl)-D-alaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](N(Cc1ccc(cc1)[N+]([O-])=O)[S](=O)(=O)c2ccc(F)c(C)c2)C(=O)NO
#
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
 30O  30O  N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-N~2~-(4-nitrobenzyl)-D-alaninamide  ligand  46  28  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_30O
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
 30O  C21  C  CR16   0  -0.251  -4.2659  -0.8392   0.7304
 30O  C20  C  CR16   0  -0.275  -2.8988  -0.6743   0.5950
 30O  C22  C  CR6    0   0.238  -5.0832  -0.6111  -0.3666
 30O  C23  C  CR16   0  -0.252  -4.5577  -0.2209  -1.5906
 30O  C24  C  CR16   0  -0.294  -3.1896  -0.0596  -1.7046
 30O  C19  C  CR6    0   0.133  -2.3455  -0.2831  -0.6193
 30O  C18  C  CH2    0  -0.374  -0.8591  -0.1191  -0.8101
 30O  N6   N  N      0  -0.575  -0.1466   0.1539   0.4269
 30O  C1   C  CH1    0  -0.257   0.1499   1.5295   0.8128
 30O  C28  C  CH3    0  -0.666  -1.0383   2.4586   0.5837
 30O  C2   C  C      0   0.551   1.3732   2.0543   0.0549
 30O  N4   N  NH1    0  -0.369   2.1905   2.7874   0.8239
 30O  O5   O  OH1    0  -0.534   3.2658   3.4159   0.2821
 30O  O3   O  O      0  -0.450   1.5655   1.8281  -1.1240
 30O  S7   S  S      0   1.385   0.7236  -1.0473   1.1560
 30O  O8   O  OS     0  -0.645   0.6939  -0.8012   2.5880
 30O  O9   O  OS     0  -0.640   0.2160  -2.3042   0.6330
 30O  C10  C  CR6    0  -0.190   2.3936  -0.8363   0.6153
 30O  C15  C  CR16   0  -0.245   3.2959  -0.1646   1.4251
 30O  C14  C  CR16   0  -0.420   4.5750   0.0752   0.9463
 30O  C13  C  CR6    0   0.544   4.9069  -0.3698  -0.3176
 30O  F16  F  F      0  -0.297   6.1429  -0.1347  -0.7703
 30O  C12  C  CR6    0  -0.083   4.0281  -1.0590  -1.1468
 30O  C11  C  CR16   0  -0.245   2.7535  -1.2846  -0.6511
 30O  C17  C  CH3    0  -0.714   4.4534  -1.5375  -2.5006
 30O  N1   N  N      1   0.330  -6.5195  -0.7785  -0.2301
 30O  O1   O  O      0  -0.381  -7.2113  -0.5729  -1.2001
 30O  O4   O  O     -1  -0.381  -6.9540  -1.1161   0.8464
 30O  H1   H  HCR6   0   0.297  -4.6768  -1.1415   1.6823
 30O  H2   H  HCR6   0   0.259  -2.2673  -0.8354   1.4575
 30O  H3   H  HCR6   0   0.297  -5.1952  -0.0350  -2.4424
 30O  H4   H  HCR6   0   0.273  -2.7754   0.2550  -2.6543
 30O  H5   H  HCH2   0   0.304  -0.4714  -1.0247  -1.2792
 30O  H6   H  HCH2   0   0.291  -0.6602   0.6749  -1.5276
 30O  H7   H  HCH1   0   0.299   0.3453   1.5362   1.8873
 30O  H8   H  HCH3   0   0.265  -1.9098   2.1040   1.1311
 30O  H9   H  HCH3   0   0.267  -0.7897   3.4512   0.9576
 30O  H10  H  HCH3   0   0.248  -1.2984   2.5580  -0.4693
 30O  H11  H  HNH1   0   0.422   2.0107   2.9918   1.7965
 30O  H12  H  HOH1   0   0.472   4.0075   2.7998   0.3656
 30O  H13  H  HCR6   0   0.300   3.0248   0.1723   2.4154
 30O  H14  H  HCR6   0   0.302   5.3083   0.5878   1.5552
 30O  H15  H  HCR6   0   0.284   2.0462  -1.8235  -1.2686
 30O  H16  H  HCH3   0   0.260   5.2525  -2.2758  -2.4268
 30O  H17  H  HCH3   0   0.256   3.6193  -2.0002  -3.0238
 30O  H18  H  HCH3   0   0.258   4.8229  -0.7180  -3.1176

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
 30O  O1   N1   double    1.209  0.020  1.209
 30O  C23  C24  aromatic  1.382  0.020  1.382
 30O  C23  C22  aromatic  1.388  0.020  1.388
 30O  N1   C22  single    1.452  0.020  1.452
 30O  N1   O4   single    1.209  0.020  1.209
 30O  C24  C19  aromatic  1.393  0.020  1.393
 30O  O9   S7   double    1.453  0.020  1.453
 30O  C22  C21  aromatic  1.387  0.020  1.387
 30O  O8   S7   double    1.453  0.020  1.453
 30O  C28  C1   single    1.526  0.020  1.526
 30O  S7   N6   single    1.653  0.020  1.653
 30O  S7   C10  single    1.768  0.020  1.768
 30O  C1   N6   single    1.459  0.020  1.459
 30O  C1   C2   single    1.532  0.020  1.532
 30O  N6   C18  single    1.453  0.020  1.453
 30O  C19  C18  single    1.508  0.020  1.508
 30O  C19  C20  aromatic  1.391  0.020  1.391
 30O  C21  C20  aromatic  1.384  0.020  1.384
 30O  C2   N4   single    1.340  0.020  1.340
 30O  C2   O3   double    1.216  0.020  1.216
 30O  N4   O5   single    1.358  0.020  1.358
 30O  C10  C15  aromatic  1.386  0.020  1.386
 30O  C10  C11  aromatic  1.391  0.020  1.391
 30O  C15  C14  aromatic  1.387  0.020  1.387
 30O  C11  C12  aromatic  1.386  0.020  1.386
 30O  C14  C13  aromatic  1.380  0.020  1.380
 30O  C12  C13  aromatic  1.391  0.020  1.391
 30O  C12  C17  single    1.498  0.020  1.498
 30O  C13  F16  single    1.337  0.020  1.337
 30O  C21  H1   single    0.930  0.020  1.080
 30O  C20  H2   single    0.930  0.020  1.080
 30O  C23  H3   single    0.930  0.020  1.080
 30O  C24  H4   single    0.930  0.020  1.080
 30O  C18  H5   single    0.970  0.020  1.090
 30O  C18  H6   single    0.970  0.020  1.090
 30O  C1   H7   single    0.970  0.020  1.090
 30O  C28  H8   single    0.970  0.020  1.090
 30O  C28  H9   single    0.970  0.020  1.090
 30O  C28  H10  single    0.970  0.020  1.090
 30O  N4   H11  single    0.860  0.020  1.020
 30O  O5   H12  single    0.850  0.020  0.980
 30O  C15  H13  single    0.930  0.020  1.080
 30O  C14  H14  single    0.930  0.020  1.080
 30O  C11  H15  single    0.930  0.020  1.080
 30O  C17  H16  single    0.970  0.020  1.090
 30O  C17  H17  single    0.970  0.020  1.090
 30O  C17  H18  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
 30O  H1   C21  C22  121.26  3.000
 30O  H1   C21  C20  119.71  3.000
 30O  C22  C21  C20  119.03  3.000
 30O  H2   C20  C19  120.41  3.000
 30O  H2   C20  C21  118.77  3.000
 30O  C19  C20  C21  120.80  3.000
 30O  N1   C22  C23  119.32  3.000
 30O  N1   C22  C21  119.31  3.000
 30O  C23  C22  C21  121.37  3.000
 30O  H3   C23  C24  119.93  3.000
 30O  H3   C23  C22  121.36  3.000
 30O  C24  C23  C22  118.70  3.000
 30O  H4   C24  C19  119.88  3.000
 30O  H4   C24  C23  119.01  3.000
 30O  C19  C24  C23  121.11  3.000
 30O  C18  C19  C24  118.78  3.000
 30O  C18  C19  C20  122.23  3.000
 30O  C24  C19  C20  118.97  3.000
 30O  H6   C18  H5   104.90  3.000
 30O  H6   C18  N6   109.54  3.000
 30O  H5   C18  N6   110.34  3.000
 30O  H6   C18  C19  110.06  3.000
 30O  H5   C18  C19  108.32  3.000
 30O  N6   C18  C19  113.33  3.000
 30O  S7   N6   C1   117.48  3.000
 30O  C1   N6   C18  120.12  3.000
 30O  S7   N6   C18  119.81  3.000
 30O  H7   C1   C2   109.99  3.000
 30O  H7   C1   C28  106.45  3.000
 30O  C2   C1   C28  109.82  3.000
 30O  H7   C1   N6   107.60  3.000
 30O  C2   C1   N6   110.76  3.000
 30O  C28  C1   N6   112.10  3.000
 30O  H10  C28  H9   107.65  3.000
 30O  H10  C28  H8   108.95  3.000
 30O  H9   C28  H8   107.87  3.000
 30O  H10  C28  C1   112.75  3.000
 30O  H9   C28  C1   109.00  3.000
 30O  H8   C28  C1   110.46  3.000
 30O  O3   C2   N4   124.17  3.000
 30O  O3   C2   C1   122.84  3.000
 30O  N4   C2   C1   112.98  3.000
 30O  H11  N4   O5   115.56  3.000
 30O  H11  N4   C2   123.69  3.000
 30O  O5   N4   C2   120.46  3.000
 30O  H12  O5   N4   106.13  3.000
 30O  C10  S7   O9   108.85  3.000
 30O  C10  S7   O8   107.48  3.000
 30O  O9   S7   O8   119.61  3.000
 30O  C10  S7   N6   106.00  3.000
 30O  O8   S7   N6   107.51  3.000
 30O  O9   S7   N6   106.62  3.000
 30O  C11  C10  C15  121.31  3.000
 30O  C11  C10  S7   118.98  3.000
 30O  C15  C10  S7   119.61  3.000
 30O  H13  C15  C14  119.60  3.000
 30O  H13  C15  C10  121.54  3.000
 30O  C14  C15  C10  118.85  3.000
 30O  H14  C14  C13  120.32  3.000
 30O  H14  C14  C15  120.84  3.000
 30O  C13  C14  C15  118.83  3.000
 30O  C12  C13  F16  117.98  3.000
 30O  F16  C13  C14  118.40  3.000
 30O  C12  C13  C14  123.61  3.000
 30O  C17  C12  C11  122.17  3.000
 30O  C17  C12  C13  121.18  3.000
 30O  C11  C12  C13  116.64  3.000
 30O  H15  C11  C12  118.55  3.000
 30O  H15  C11  C10  120.71  3.000
 30O  C12  C11  C10  120.74  3.000
 30O  H18  C17  H17  107.90  3.000
 30O  H18  C17  H16  107.39  3.000
 30O  H17  C17  H16  107.85  3.000
 30O  H18  C17  C12  111.57  3.000
 30O  H17  C17  C12  110.66  3.000
 30O  H16  C17  C12  111.30  3.000
 30O  O4   N1   O1   123.80  3.000
 30O  O4   N1   C22  118.12  3.000
 30O  O1   N1   C22  118.09  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
 30O  CONST_01  C24  C23  C22  C21    0.00   0.0  0
 30O  CONST_02  C24  C19  C20  C21    0.00   0.0  0
 30O  CONST_03  C23  C24  C19  C20    0.00   0.0  0
 30O  CONST_04  C23  C22  C21  C20    0.00   0.0  0
 30O  CONST_05  C19  C24  C23  C22    0.00   0.0  0
 30O  CONST_06  C19  C20  C21  C22    0.00   0.0  0
 30O  CONST_07  C13  C14  C15  C10    0.00   0.0  0
 30O  CONST_08  C13  C12  C11  C10    0.00   0.0  0
 30O  CONST_09  C12  C11  C10  C15    0.00   0.0  0
 30O  CONST_10  C12  C13  C14  C15    0.00   0.0  0
 30O  CONST_11  C11  C10  C15  C14    0.00   0.0  0
 30O  CONST_12  C11  C12  C13  C14    0.00   0.0  0
 30O  CONST_13  C18  C19  C20  C21  180.00   0.0  0
 30O  CONST_14  N1   C22  C21  C20  180.00   0.0  0
 30O  CONST_15  C18  C19  C24  C23  180.00   0.0  0
 30O  CONST_16  N1   C22  C23  C24  180.00   0.0  0
 30O  CONST_17  C14  C15  C10  S7   180.00   0.0  0
 30O  CONST_18  C12  C11  C10  S7   180.00   0.0  0
 30O  CONST_19  C17  C12  C11  C10  180.00   0.0  0
 30O  CONST_20  F16  C13  C14  C15  180.00   0.0  0
 30O  CONST_21  C17  C12  C13  C14  180.00   0.0  0
 30O  CONST_22  C11  C12  C13  F16  180.00   0.0  0
 30O  CONST_23  H3   C23  C22  C21  180.00   0.0  0
 30O  CONST_24  H4   C24  C19  C20  180.00   0.0  0
 30O  CONST_25  H2   C20  C21  C22  180.00   0.0  0
 30O  CONST_26  H1   C21  C22  C23  180.00   0.0  0
 30O  CONST_27  H14  C14  C15  C10  180.00   0.0  0
 30O  CONST_28  H15  C11  C10  C15  180.00   0.0  0
 30O  CONST_29  H13  C15  C14  C13  180.00   0.0  0
 30O  CONST_30  O1   N1   C22  C21  180.00   0.0  0
 30O  CONST_31  O4   N1   C22  C21    0.00   0.0  0
 30O  CONST_32  O1   N1   C22  C23    0.00   0.0  0
 30O  CONST_33  O4   N1   C22  C23  180.00   0.0  0
 30O  CONST_34  O5   N4   C2   C1   180.00   0.0  0
 30O  CONST_35  O3   C2   N4   O5     0.00   0.0  0
 30O  CONST_36  H11  N4   C2   C1     0.00   0.0  0
 30O  Var_01    N6   C18  C19  C20  -24.52  30.0  2
 30O  Var_02    C15  C10  S7   N6    97.71  30.0  2
 30O  Var_03    H16  C17  C12  C13   63.47  30.0  2
 30O  Var_04    S7   N6   C18  C19  103.60  30.0  1
 30O  Var_05    C10  S7   N6   C18   96.06  30.0  1

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
 30O  chir_01  C1  C28  N6  C2  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
 30O  plan-1  C21  0.020
 30O  plan-1  C20  0.020
 30O  plan-1  C22  0.020
 30O  plan-1  C23  0.020
 30O  plan-1  C24  0.020
 30O  plan-1  C19  0.020
 30O  plan-1  C18  0.020
 30O  plan-1  N1   0.020
 30O  plan-1  H1   0.020
 30O  plan-1  H2   0.020
 30O  plan-1  H3   0.020
 30O  plan-1  H4   0.020
 30O  plan-2  S7   0.020
 30O  plan-2  C10  0.020
 30O  plan-2  C15  0.020
 30O  plan-2  C14  0.020
 30O  plan-2  C13  0.020
 30O  plan-2  F16  0.020
 30O  plan-2  C12  0.020
 30O  plan-2  C11  0.020
 30O  plan-2  C17  0.020
 30O  plan-2  H13  0.020
 30O  plan-2  H14  0.020
 30O  plan-2  H15  0.020
 30O  plan-3  C1   0.020
 30O  plan-3  C2   0.020
 30O  plan-3  N4   0.020
 30O  plan-3  O5   0.020
 30O  plan-3  O3   0.020
 30O  plan-3  H11  0.020
 30O  plan-4  C22  0.020
 30O  plan-4  N1   0.020
 30O  plan-4  O1   0.020
 30O  plan-4  O4   0.020

