# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 06:27:12 2020
#   Inital geometry file: a 124 line input string
#   Ligand name: N~2~-[3-(aminomethyl)benzyl]-N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-D-alaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](N(Cc1cccc(CN)c1)[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
 56R  56R  N~2~-[3-(aminomethyl)benzyl]-N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-D-alaninamide  ligand  49  27  .  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_56R
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
 56R  C1   C  CH1   0  -0.221   2.8662   0.3336  -0.6298
 56R  C2   C  C     0   0.534   4.0021   0.0686   0.3591
 56R  C3   C  CH2   0  -0.337  -3.7006  -2.2868   0.5593
 56R  O5   O  OH1   0  -0.541   6.2005   0.6939   0.8817
 56R  N6   N  N     0  -0.582   1.5992  -0.1791  -0.1154
 56R  C10  C  CR6   0  -0.165  -0.6707   1.0774   0.6653
 56R  C11  C  CR16  0  -0.223  -0.8997   1.4518  -0.6507
 56R  C12  C  CR6   0  -0.068  -2.1679   1.8251  -1.0697
 56R  C13  C  CR6   0   0.534  -3.1664   1.8347  -0.1036
 56R  C14  C  CR16  0  -0.397  -2.9559   1.4876   1.2151
 56R  C15  C  CR16  0  -0.248  -1.6870   1.0936   1.6075
 56R  C19  C  CR6   0   0.147  -0.1831  -1.7378  -0.7869
 56R  C20  C  CR16  0  -0.306  -0.4463  -1.5135  -2.1359
 56R  C21  C  CR16  0  -0.217  -1.7466  -1.5583  -2.6100
 56R  C22  C  CR16  0  -0.314  -2.7951  -1.8233  -1.7387
 56R  C24  C  CR16  0  -0.330  -1.2385  -2.0209   0.0695
 56R  C23  C  CR6   0   0.113  -2.5529  -2.0572  -0.3899
 56R  C18  C  CH2   0  -0.414   1.2201  -1.5936  -0.2571
 56R  C28  C  CH3   0  -0.695   3.2198  -0.2423  -1.9998
 56R  N4   N  NH1   0  -0.372   5.0310   0.9181   0.2231
 56R  O3   O  O     0  -0.460   3.9615  -0.8326   1.1746
 56R  S7   S  S     0   1.383   0.9575   0.6188   1.1857
 56R  O8   O  OS    0  -0.643   0.8034  -0.2753   2.3246
 56R  O9   O  OS    0  -0.655   1.7432   1.8334   1.3667
 56R  F16  F  F     0  -0.304  -4.4023   2.1905  -0.4803
 56R  C17  C  CH3   0  -0.716  -2.4617   2.1777  -2.4941
 56R  N5   N  NH2   0  -0.792  -3.3569  -3.2002   1.6344
 56R  H1   H  HCH1  0   0.301   2.7519   1.4090  -0.7699
 56R  H2   H  HCH2  0   0.240  -3.9625  -1.3249   1.0110
 56R  H3   H  HCH2  0   0.212  -4.5811  -2.5940  -0.0214
 56R  H4   H  HOH1  0   0.480   6.1655   1.2310   1.6842
 56R  H5   H  HCR6  0   0.278  -0.0993   1.4139  -1.3773
 56R  H6   H  HCR6  0   0.289  -3.7724   1.5092   1.9241
 56R  H7   H  HCR6  0   0.286  -1.5141   0.7929   2.6310
 56R  H8   H  HCR6  0   0.244   0.3673  -1.3010  -2.8194
 56R  H9   H  HCR6  0   0.248  -1.9456  -1.3870  -3.6603
 56R  H10  H  HCR6  0   0.242  -3.8117  -1.8541  -2.1143
 56R  H11  H  HCR6  0   0.243  -1.0478  -2.2048   1.1198
 56R  H12  H  HCH2  0   0.286   1.9209  -2.0484  -0.9524
 56R  H13  H  HCH2  0   0.280   1.3397  -2.1269   0.6860
 56R  H14  H  HCH3  0   0.265   2.3670  -0.1751  -2.6740
 56R  H15  H  HCH3  0   0.268   4.0280   0.3436  -2.4349
 56R  H16  H  HCH3  0   0.251   3.5538  -1.2778  -1.9564
 56R  H17  H  HNH1  0   0.418   5.0791   1.6142  -0.5069
 56R  H18  H  HCH3  0   0.253  -3.2280   1.5245  -2.9126
 56R  H19  H  HCH3  0   0.256  -2.8182   3.2039  -2.5912
 56R  H20  H  HCH3  0   0.252  -1.5687   2.0753  -3.1072
 56R  H21  H  HNH2  0   0.353  -4.1106  -3.2197   2.3086
 56R  H22  H  HNH2  0   0.342  -3.2847  -4.1414   1.2686

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
 56R  N5   C3   single    1.452  0.020  1.452
 56R  C3   C23  single    1.507  0.020  1.507
 56R  C23  C22  aromatic  1.390  0.020  1.390
 56R  C23  C24  aromatic  1.393  0.020  1.393
 56R  C22  C21  aromatic  1.389  0.020  1.389
 56R  C24  C19  aromatic  1.388  0.020  1.388
 56R  C21  C20  aromatic  1.385  0.020  1.385
 56R  O9   S7   double    1.458  0.020  1.458
 56R  C19  C20  aromatic  1.393  0.020  1.393
 56R  C19  C18  single    1.507  0.020  1.507
 56R  O8   S7   double    1.456  0.020  1.456
 56R  C28  C1   single    1.528  0.020  1.528
 56R  S7   N6   single    1.656  0.020  1.656
 56R  S7   C10  single    1.770  0.020  1.770
 56R  C1   N6   single    1.460  0.020  1.460
 56R  C1   C2   single    1.529  0.020  1.529
 56R  N6   C18  single    1.471  0.020  1.471
 56R  N4   C2   single    1.341  0.020  1.341
 56R  N4   O5   single    1.361  0.020  1.361
 56R  C2   O3   double    1.216  0.020  1.216
 56R  C10  C15  aromatic  1.386  0.020  1.386
 56R  C10  C11  aromatic  1.387  0.020  1.387
 56R  C15  C14  aromatic  1.385  0.020  1.385
 56R  C11  C12  aromatic  1.387  0.020  1.387
 56R  C14  C13  aromatic  1.380  0.020  1.380
 56R  C12  C13  aromatic  1.389  0.020  1.389
 56R  C12  C17  single    1.496  0.020  1.496
 56R  C13  F16  single    1.340  0.020  1.340
 56R  C1   H1   single    0.970  0.020  1.090
 56R  C3   H2   single    0.970  0.020  1.090
 56R  C3   H3   single    0.970  0.020  1.090
 56R  O5   H4   single    0.850  0.020  0.980
 56R  C11  H5   single    0.930  0.020  1.080
 56R  C14  H6   single    0.930  0.020  1.080
 56R  C15  H7   single    0.930  0.020  1.080
 56R  C20  H8   single    0.930  0.020  1.080
 56R  C21  H9   single    0.930  0.020  1.080
 56R  C22  H10  single    0.930  0.020  1.080
 56R  C24  H11  single    0.930  0.020  1.080
 56R  C18  H12  single    0.970  0.020  1.090
 56R  C18  H13  single    0.970  0.020  1.090
 56R  C28  H14  single    0.970  0.020  1.090
 56R  C28  H15  single    0.970  0.020  1.090
 56R  C28  H16  single    0.970  0.020  1.090
 56R  N4   H17  single    0.860  0.020  1.020
 56R  C17  H18  single    0.970  0.020  1.090
 56R  C17  H19  single    0.970  0.020  1.090
 56R  C17  H20  single    0.970  0.020  1.090
 56R  N5   H21  single    0.890  0.020  1.040
 56R  N5   H22  single    0.890  0.020  1.040

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
 56R  H1   C1   C28  106.31  3.000
 56R  H1   C1   N6   107.49  3.000
 56R  C28  C1   N6   112.60  3.000
 56R  H1   C1   C2   109.39  3.000
 56R  N6   C1   C2   110.84  3.000
 56R  C28  C1   C2   110.04  3.000
 56R  O3   C2   N4   124.26  3.000
 56R  O3   C2   C1   122.50  3.000
 56R  N4   C2   C1   113.23  3.000
 56R  H3   C3   H2   105.79  3.000
 56R  H3   C3   N5   113.90  3.000
 56R  H2   C3   N5   107.70  3.000
 56R  H3   C3   C23  108.67  3.000
 56R  H2   C3   C23  107.96  3.000
 56R  N5   C3   C23  112.45  3.000
 56R  H4   O5   N4   106.21  3.000
 56R  S7   N6   C18  116.05  3.000
 56R  C18  N6   C1   121.81  3.000
 56R  S7   N6   C1   116.35  3.000
 56R  S7   C10  C15  118.54  3.000
 56R  C15  C10  C11  121.38  3.000
 56R  S7   C10  C11  120.05  3.000
 56R  H5   C11  C12  118.89  3.000
 56R  H5   C11  C10  120.37  3.000
 56R  C12  C11  C10  120.68  3.000
 56R  C17  C12  C13  121.27  3.000
 56R  C17  C12  C11  122.04  3.000
 56R  C13  C12  C11  116.68  3.000
 56R  F16  C13  C14  118.44  3.000
 56R  F16  C13  C12  117.98  3.000
 56R  C14  C13  C12  123.58  3.000
 56R  H6   C14  C15  120.77  3.000
 56R  H6   C14  C13  120.41  3.000
 56R  C15  C14  C13  118.81  3.000
 56R  H7   C15  C14  119.60  3.000
 56R  H7   C15  C10  121.55  3.000
 56R  C14  C15  C10  118.85  3.000
 56R  C18  C19  C24  120.70  3.000
 56R  C18  C19  C20  120.07  3.000
 56R  C24  C19  C20  119.13  3.000
 56R  H8   C20  C21  119.70  3.000
 56R  H8   C20  C19  120.05  3.000
 56R  C21  C20  C19  120.26  3.000
 56R  H9   C21  C22  120.01  3.000
 56R  H9   C21  C20  119.98  3.000
 56R  C22  C21  C20  120.02  3.000
 56R  H10  C22  C23  119.65  3.000
 56R  H10  C22  C21  119.73  3.000
 56R  C23  C22  C21  120.62  3.000
 56R  H11  C24  C23  118.78  3.000
 56R  H11  C24  C19  119.93  3.000
 56R  C23  C24  C19  121.28  3.000
 56R  C24  C23  C22  118.68  3.000
 56R  C24  C23  C3   120.99  3.000
 56R  C22  C23  C3   120.27  3.000
 56R  H13  C18  H12  106.14  3.000
 56R  H13  C18  C19  111.07  3.000
 56R  H12  C18  C19  109.60  3.000
 56R  H13  C18  N6   111.02  3.000
 56R  H12  C18  N6   107.32  3.000
 56R  C19  C18  N6   111.46  3.000
 56R  H16  C28  H15  107.45  3.000
 56R  H16  C28  H14  108.87  3.000
 56R  H15  C28  H14  107.50  3.000
 56R  H16  C28  C1   113.19  3.000
 56R  H15  C28  C1   109.10  3.000
 56R  H14  C28  C1   110.53  3.000
 56R  H17  N4   O5   114.99  3.000
 56R  H17  N4   C2   123.13  3.000
 56R  O5   N4   C2   120.39  3.000
 56R  O9   S7   O8   118.14  3.000
 56R  O8   S7   C10  106.96  3.000
 56R  O9   S7   C10  108.45  3.000
 56R  C10  S7   N6   104.50  3.000
 56R  O8   S7   N6   111.09  3.000
 56R  O9   S7   N6   106.87  3.000
 56R  H20  C17  H19  107.86  3.000
 56R  H20  C17  H18  107.71  3.000
 56R  H19  C17  H18  107.44  3.000
 56R  H20  C17  C12  110.68  3.000
 56R  H19  C17  C12  111.75  3.000
 56R  H18  C17  C12  111.23  3.000
 56R  H22  N5   H21  106.03  3.000
 56R  H22  N5   C3   109.53  3.000
 56R  H21  N5   C3   109.23  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
 56R  CONST_01  C13  C14  C15  C10     0.00   0.0  0
 56R  CONST_02  C13  C12  C11  C10     0.00   0.0  0
 56R  CONST_03  C14  C15  C10  C11     0.00   0.0  0
 56R  CONST_04  C14  C13  C12  C11     0.00   0.0  0
 56R  CONST_05  C15  C10  C11  C12     0.00   0.0  0
 56R  CONST_06  C15  C14  C13  C12     0.00   0.0  0
 56R  CONST_07  C22  C23  C24  C19     0.00   0.0  0
 56R  CONST_08  C22  C21  C20  C19     0.00   0.0  0
 56R  CONST_09  C23  C22  C21  C20     0.00   0.0  0
 56R  CONST_10  C23  C24  C19  C20     0.00   0.0  0
 56R  CONST_11  C24  C23  C22  C21     0.00   0.0  0
 56R  CONST_12  C24  C19  C20  C21     0.00   0.0  0
 56R  CONST_13  C21  C22  C23  C3    180.00   0.0  0
 56R  CONST_14  C19  C24  C23  C3    180.00   0.0  0
 56R  CONST_15  C17  C12  C11  C10   180.00   0.0  0
 56R  CONST_16  F16  C13  C12  C11   180.00   0.0  0
 56R  CONST_17  S7   C10  C11  C12   180.00   0.0  0
 56R  CONST_18  S7   C10  C15  C14   180.00   0.0  0
 56R  CONST_19  C17  C12  C13  C14   180.00   0.0  0
 56R  CONST_20  F16  C13  C14  C15   180.00   0.0  0
 56R  CONST_21  C18  C19  C20  C21   180.00   0.0  0
 56R  CONST_22  C18  C19  C24  C23   180.00   0.0  0
 56R  CONST_23  H6   C14  C15  C10   180.00   0.0  0
 56R  CONST_24  H7   C15  C10  C11   180.00   0.0  0
 56R  CONST_25  H5   C11  C12  C13   180.00   0.0  0
 56R  CONST_26  H9   C21  C20  C19   180.00   0.0  0
 56R  CONST_27  H10  C22  C21  C20   180.00   0.0  0
 56R  CONST_28  H11  C24  C19  C20   180.00   0.0  0
 56R  CONST_29  H8   C20  C21  C22   180.00   0.0  0
 56R  CONST_30  O5   N4   C2   C1    180.00   0.0  0
 56R  CONST_31  O3   C2   N4   O5      0.00   0.0  0
 56R  CONST_32  H17  N4   C2   C1      0.00   0.0  0
 56R  Var_01    C15  C10  S7   N6    145.92  30.0  2
 56R  Var_02    C24  C19  C18  N6   -100.49  30.0  3
 56R  Var_03    N5   C3   C23  C22   147.47  30.0  2
 56R  Var_04    H18  C17  C12  C11   120.86  30.0  2
 56R  Var_05    C10  S7   N6   C1    124.59  30.0  2
 56R  Var_06    C19  C18  N6   C1   -131.58  30.0  3
 56R  Var_07    H21  N5   C3   C23   172.20  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
 56R  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
 56R  plan-1  C10  0.020
 56R  plan-1  C11  0.020
 56R  plan-1  C12  0.020
 56R  plan-1  C13  0.020
 56R  plan-1  C14  0.020
 56R  plan-1  C15  0.020
 56R  plan-1  S7   0.020
 56R  plan-1  F16  0.020
 56R  plan-1  C17  0.020
 56R  plan-1  H5   0.020
 56R  plan-1  H6   0.020
 56R  plan-1  H7   0.020
 56R  plan-2  C3   0.020
 56R  plan-2  C19  0.020
 56R  plan-2  C20  0.020
 56R  plan-2  C21  0.020
 56R  plan-2  C22  0.020
 56R  plan-2  C24  0.020
 56R  plan-2  C23  0.020
 56R  plan-2  C18  0.020
 56R  plan-2  H8   0.020
 56R  plan-2  H9   0.020
 56R  plan-2  H10  0.020
 56R  plan-2  H11  0.020
 56R  plan-3  C1   0.020
 56R  plan-3  C2   0.020
 56R  plan-3  O5   0.020
 56R  plan-3  N4   0.020
 56R  plan-3  O3   0.020
 56R  plan-3  H17  0.020

