# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 20:47:33 2020
#   Inital geometry file: a 88 line input string
#   Ligand name: N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-N~2~-methyl-D-alaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](N(C)[S](=O)(=O)c1ccc(F)c(C)c1)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
 56Q  56Q  N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-N~2~-methyl-D-alaninamide  ligand  34  19  .  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_56Q
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
 56Q  C1   C  CH1   0  -0.268  -1.7838  -0.5093  -0.1481
 56Q  C2   C  C     0   0.551  -3.3188  -0.5295  -0.0873
 56Q  O5   O  OH1   0  -0.540  -5.1478  -1.9261   0.3192
 56Q  N6   N  N     0  -0.548  -1.3451   0.8743  -0.2488
 56Q  C10  C  CR6   0  -0.191   1.3251   0.6664   0.3161
 56Q  C11  C  CR16  0  -0.269   1.7059  -0.5558   0.8599
 56Q  C12  C  CR6   0  -0.083   2.8622  -1.1935   0.4312
 56Q  C13  C  CR6   0   0.542   3.6033  -0.5485  -0.5522
 56Q  C14  C  CR16  0  -0.394   3.2512   0.6699  -1.0968
 56Q  C15  C  CR16  0  -0.239   2.0941   1.2907  -0.6564
 56Q  C18  C  CH3   0  -0.541  -1.3987   1.5144  -1.5581
 56Q  C28  C  CH3   0  -0.659  -1.2296  -1.4000  -1.2615
 56Q  N4   N  NH1   0  -0.377  -3.8190  -1.7750   0.0499
 56Q  O3   O  O     0  -0.448  -4.0056   0.4649  -0.1830
 56Q  S7   S  S     0   1.374  -0.2049   1.4059   0.8128
 56Q  O8   O  OS    0  -0.647  -0.0879   2.8410   0.6204
 56Q  O9   O  OS    0  -0.647  -0.5513   0.8798   2.1230
 56Q  F16  F  F     0  -0.299   4.7217  -1.1410  -0.9861
 56Q  C17  C  CH3   0  -0.714   3.3022  -2.5093   0.9947
 56Q  H1   H  HCH1  0   0.310  -1.4388  -0.9114   0.8075
 56Q  H2   H  HOH1  0   0.479  -5.5575  -2.1889  -0.5146
 56Q  H3   H  HCR6  0   0.288   1.1074  -1.0253   1.6302
 56Q  H4   H  HCR6  0   0.294   3.8749   1.1321  -1.8500
 56Q  H5   H  HCR6  0   0.295   1.8159   2.2511  -1.0669
 56Q  H6   H  HCH3  0   0.274  -1.5056   2.5893  -1.4496
 56Q  H7   H  HCH3  0   0.241  -0.5246   1.3021  -2.1793
 56Q  H8   H  HCH3  0   0.270  -2.2801   1.1538  -2.0803
 56Q  H9   H  HCH3  0   0.255  -1.4542  -2.4483  -1.0721
 56Q  H10  H  HCH3  0   0.249  -1.6420  -1.1407  -2.2353
 56Q  H11  H  HCH3  0   0.254  -0.1453  -1.3058  -1.3119
 56Q  H12  H  HNH1  0   0.415  -3.2483  -2.5459   0.3681
 56Q  H13  H  HCH3  0   0.259   3.3121  -3.2857   0.2290
 56Q  H14  H  HCH3  0   0.258   4.3077  -2.4507   1.4124
 56Q  H15  H  HCH3  0   0.256   2.6307  -2.8326   1.7874

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
 56Q  O9   S7   double    1.454  0.020  1.454
 56Q  O8   S7   double    1.453  0.020  1.453
 56Q  C28  C1   single    1.530  0.020  1.530
 56Q  S7   N6   single    1.646  0.020  1.646
 56Q  S7   C10  single    1.770  0.020  1.770
 56Q  N6   C1   single    1.455  0.020  1.455
 56Q  N6   C18  single    1.458  0.020  1.458
 56Q  C1   C2   single    1.536  0.020  1.536
 56Q  C10  C15  aromatic  1.388  0.020  1.388
 56Q  C10  C11  aromatic  1.391  0.020  1.391
 56Q  C2   N4   single    1.349  0.020  1.349
 56Q  C2   O3   double    1.212  0.020  1.212
 56Q  N4   O5   single    1.364  0.020  1.364
 56Q  C15  C14  aromatic  1.385  0.020  1.385
 56Q  C11  C12  aromatic  1.388  0.020  1.388
 56Q  C14  C13  aromatic  1.380  0.020  1.380
 56Q  C12  C13  aromatic  1.390  0.020  1.390
 56Q  C12  C17  single    1.498  0.020  1.498
 56Q  C13  F16  single    1.338  0.020  1.338
 56Q  C1   H1   single    0.970  0.020  1.090
 56Q  O5   H2   single    0.850  0.020  0.980
 56Q  C11  H3   single    0.930  0.020  1.080
 56Q  C14  H4   single    0.930  0.020  1.080
 56Q  C15  H5   single    0.930  0.020  1.080
 56Q  C18  H6   single    0.970  0.020  1.090
 56Q  C18  H7   single    0.970  0.020  1.090
 56Q  C18  H8   single    0.970  0.020  1.090
 56Q  C28  H9   single    0.970  0.020  1.090
 56Q  C28  H10  single    0.970  0.020  1.090
 56Q  C28  H11  single    0.970  0.020  1.090
 56Q  N4   H12  single    0.890  0.020  1.040
 56Q  C17  H13  single    0.970  0.020  1.090
 56Q  C17  H14  single    0.970  0.020  1.090
 56Q  C17  H15  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
 56Q  H1   C1   C28  107.93  3.000
 56Q  H1   C1   N6   108.38  3.000
 56Q  C28  C1   N6   113.21  3.000
 56Q  H1   C1   C2   106.02  3.000
 56Q  N6   C1   C2   108.45  3.000
 56Q  C28  C1   C2   112.53  3.000
 56Q  O3   C2   N4   123.72  3.000
 56Q  O3   C2   C1   123.52  3.000
 56Q  N4   C2   C1   112.74  3.000
 56Q  H2   O5   N4   105.85  3.000
 56Q  S7   N6   C18  117.57  3.000
 56Q  C18  N6   C1   117.93  3.000
 56Q  S7   N6   C1   118.12  3.000
 56Q  S7   C10  C15  119.18  3.000
 56Q  C15  C10  C11  121.16  3.000
 56Q  S7   C10  C11  119.60  3.000
 56Q  H3   C11  C12  118.75  3.000
 56Q  H3   C11  C10  120.53  3.000
 56Q  C12  C11  C10  120.72  3.000
 56Q  C17  C12  C13  121.15  3.000
 56Q  C17  C12  C11  122.14  3.000
 56Q  C13  C12  C11  116.71  3.000
 56Q  F16  C13  C14  118.44  3.000
 56Q  F16  C13  C12  118.01  3.000
 56Q  C14  C13  C12  123.55  3.000
 56Q  H4   C14  C15  120.77  3.000
 56Q  H4   C14  C13  120.32  3.000
 56Q  C15  C14  C13  118.90  3.000
 56Q  H5   C15  C14  119.50  3.000
 56Q  H5   C15  C10  121.54  3.000
 56Q  C14  C15  C10  118.95  3.000
 56Q  H8   C18  H7   108.14  3.000
 56Q  H8   C18  H6   107.27  3.000
 56Q  H7   C18  H6   109.13  3.000
 56Q  H8   C18  N6   108.41  3.000
 56Q  H7   C18  N6   113.30  3.000
 56Q  H6   C18  N6   110.39  3.000
 56Q  H11  C28  H10  108.36  3.000
 56Q  H11  C28  H9   107.26  3.000
 56Q  H10  C28  H9   107.86  3.000
 56Q  H11  C28  C1   110.12  3.000
 56Q  H10  C28  C1   112.03  3.000
 56Q  H9   C28  C1   111.06  3.000
 56Q  H12  N4   O5   113.79  3.000
 56Q  H12  N4   C2   121.79  3.000
 56Q  O5   N4   C2   118.91  3.000
 56Q  O9   S7   O8   119.74  3.000
 56Q  O8   S7   C10  107.81  3.000
 56Q  O9   S7   C10  107.92  3.000
 56Q  C10  S7   N6   106.42  3.000
 56Q  O8   S7   N6   106.82  3.000
 56Q  O9   S7   N6   107.41  3.000
 56Q  H15  C17  H14  107.82  3.000
 56Q  H15  C17  H13  107.79  3.000
 56Q  H14  C17  H13  107.39  3.000
 56Q  H15  C17  C12  110.73  3.000
 56Q  H14  C17  C12  111.59  3.000
 56Q  H13  C17  C12  111.35  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
 56Q  CONST_01  C13  C14  C15  C10    0.00   0.0  0
 56Q  CONST_02  C13  C12  C11  C10    0.00   0.0  0
 56Q  CONST_03  C14  C15  C10  C11    0.00   0.0  0
 56Q  CONST_04  C14  C13  C12  C11    0.00   0.0  0
 56Q  CONST_05  C15  C10  C11  C12    0.00   0.0  0
 56Q  CONST_06  C15  C14  C13  C12    0.00   0.0  0
 56Q  CONST_07  C17  C12  C11  C10  180.00   0.0  0
 56Q  CONST_08  F16  C13  C12  C11  180.00   0.0  0
 56Q  CONST_09  S7   C10  C11  C12  180.00   0.0  0
 56Q  CONST_10  S7   C10  C15  C14  180.00   0.0  0
 56Q  CONST_11  C17  C12  C13  C14  180.00   0.0  0
 56Q  CONST_12  F16  C13  C14  C15  180.00   0.0  0
 56Q  CONST_13  H4   C14  C15  C10  180.00   0.0  0
 56Q  CONST_14  H5   C15  C10  C11  180.00   0.0  0
 56Q  CONST_15  H3   C11  C12  C13  180.00   0.0  0
 56Q  CONST_16  O5   N4   C2   C1   180.00   0.0  0
 56Q  CONST_17  O3   C2   N4   O5     0.00   0.0  0
 56Q  Var_01    C15  C10  S7   N6    85.85  30.0  2
 56Q  Var_02    H13  C17  C12  C11  116.98  30.0  2
 56Q  Var_03    C10  S7   N6   C1    72.77  30.0  2
 56Q  Var_04    H6   C18  N6   C1   153.59  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
 56Q  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
 56Q  plan-1  C10  0.020
 56Q  plan-1  C11  0.020
 56Q  plan-1  C12  0.020
 56Q  plan-1  C13  0.020
 56Q  plan-1  C14  0.020
 56Q  plan-1  C15  0.020
 56Q  plan-1  S7   0.020
 56Q  plan-1  F16  0.020
 56Q  plan-1  C17  0.020
 56Q  plan-1  H3   0.020
 56Q  plan-1  H4   0.020
 56Q  plan-1  H5   0.020
 56Q  plan-2  C1   0.020
 56Q  plan-2  C2   0.020
 56Q  plan-2  O5   0.020
 56Q  plan-2  N4   0.020
 56Q  plan-2  O3   0.020
 56Q  plan-2  H12  0.020

