# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 22:26:16 2020
#   Inital geometry file: a 114 line input string
#   Ligand name: N~2~-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(Cc1ccccc1)[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
 2ZL  2ZL  N~2~-benzyl-N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-D-alaninamide  ligand  44  25  .  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_2ZL
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
 2ZL  C1   C  C     0   0.460   0.6822   2.2887  -0.8354
 2ZL  C6   C  CH3   0  -0.661  -0.4390   1.6047   1.2280
 2ZL  C13  C  CR16  0  -0.281   3.4964  -1.0744   0.4054
 2ZL  C14  C  CR16  0  -0.281   4.7600  -0.9734   0.9675
 2ZL  C2   C  CH1   0  -0.186   0.7068   1.2434   0.2841
 2ZL  N3   N  NH1   0  -0.339   1.6571   3.2004  -0.7172
 2ZL  O4   O  O     0  -0.356  -0.1765   2.3036  -1.6949
 2ZL  O5   O  OH1   0  -0.534   1.7854   4.1977  -1.6301
 2ZL  N7   N  N     0  -0.547   0.6523  -0.0719  -0.3593
 2ZL  S8   S  S     0   1.361  -0.1039  -1.3486   0.3684
 2ZL  O9   O  OS    0  -0.570   0.1919  -2.5256  -0.4371
 2ZL  O10  O  OS    0  -0.637   0.1919  -1.4249   1.7936
 2ZL  C11  C  CH2   0  -0.437   1.7570  -0.3490  -1.2827
 2ZL  C12  C  CR6   0   0.102   3.1254  -0.2497  -0.6550
 2ZL  C15  C  CR16  0  -0.138   5.6733  -0.0471   0.4771
 2ZL  C16  C  CR16  0  -0.306   5.3138   0.7760  -0.5796
 2ZL  C17  C  CR16  0  -0.243   4.0450   0.6752  -1.1376
 2ZL  C18  C  CR6   0  -0.095  -1.8217  -0.9774   0.1775
 2ZL  C19  C  CR16  0  -0.337  -2.6864  -1.2254   1.2337
 2ZL  C20  C  CR6   0   0.047  -4.0524  -1.0112   1.0936
 2ZL  C21  C  CR6   0   0.416  -4.4879  -0.5479  -0.1410
 2ZL  C22  C  CR16  0  -0.265  -3.6413  -0.3022  -1.2062
 2ZL  C23  C  CR16  0  -0.315  -2.2851  -0.5234  -1.0487
 2ZL  F24  F  F     0  -0.315  -5.7916  -0.3201  -0.3055
 2ZL  C25  C  CH3   0  -0.753  -5.0127  -1.2560   2.2166
 2ZL  H1   H  HCH3  0   0.224  -0.4959   0.9426   2.0872
 2ZL  H2   H  HCH3  0   0.268  -0.2454   2.6061   1.6119
 2ZL  H3   H  HCH3  0   0.232  -1.4007   1.6216   0.7213
 2ZL  H5   H  HCR6  0   0.247   5.0340  -1.6210   1.7903
 2ZL  H6   H  HCH1  0   0.288   1.6389   1.3179   0.8566
 2ZL  H7   H  HNH1  0   0.387   2.4112   3.1214  -0.0505
 2ZL  H8   H  HOH1  0   0.429   1.2916   4.9524  -1.2821
 2ZL  H9   H  HCH2  0   0.275   1.6092  -1.3339  -1.7197
 2ZL  H10  H  HCH2  0   0.256   1.6827   0.3545  -2.1145
 2ZL  H11  H  HCR6  0   0.252   6.6594   0.0294   0.9162
 2ZL  H12  H  HCR6  0   0.213   6.0165   1.5005  -0.9703
 2ZL  H13  H  HCR6  0   0.270   3.7732   1.3194  -1.9656
 2ZL  H14  H  HCR6  0   0.271  -2.3073  -1.5759   2.1845
 2ZL  H15  H  HCR6  0   0.291  -4.0377   0.0642  -2.1434
 2ZL  H16  H  HCR6  0   0.257  -1.6066  -0.3118  -1.8627
 2ZL  H17  H  HCH3  0   0.222  -5.5040  -0.3336   2.5288
 2ZL  H18  H  HCH3  0   0.305  -5.7943  -1.9604   1.9311
 2ZL  H19  H  HCH3  0   0.251  -4.4941  -1.6658   3.0808
 2ZL  H4   H  HCR6  0   0.273   2.8039  -1.8064   0.8023

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
 2ZL  C16  C15  aromatic  1.387  0.020  1.387
 2ZL  C16  C17  aromatic  1.390  0.020  1.390
 2ZL  C15  C14  aromatic  1.390  0.020  1.390
 2ZL  C17  C12  aromatic  1.391  0.020  1.391
 2ZL  O9   S8   double    1.457  0.020  1.457
 2ZL  C14  C13  aromatic  1.387  0.020  1.387
 2ZL  O10  S8   double    1.458  0.020  1.458
 2ZL  C6   C2   single    1.528  0.020  1.528
 2ZL  C12  C13  aromatic  1.394  0.020  1.394
 2ZL  C12  C11  single    1.509  0.020  1.509
 2ZL  S8   N7   single    1.653  0.020  1.653
 2ZL  S8   C18  single    1.768  0.020  1.768
 2ZL  C2   N7   single    1.465  0.020  1.465
 2ZL  C2   C1   single    1.532  0.020  1.532
 2ZL  N7   C11  single    1.466  0.020  1.466
 2ZL  C1   N3   single    1.340  0.020  1.340
 2ZL  C1   O4   double    1.215  0.020  1.215
 2ZL  C18  C23  aromatic  1.387  0.020  1.387
 2ZL  C18  C19  aromatic  1.387  0.020  1.387
 2ZL  N3   O5   single    1.358  0.020  1.358
 2ZL  C23  C22  aromatic  1.383  0.020  1.383
 2ZL  C19  C20  aromatic  1.390  0.020  1.390
 2ZL  C22  C21  aromatic  1.383  0.020  1.383
 2ZL  C20  C21  aromatic  1.389  0.020  1.389
 2ZL  C20  C25  single    1.498  0.020  1.498
 2ZL  C21  F24  single    1.334  0.020  1.334
 2ZL  C6   H1   single    0.970  0.020  1.090
 2ZL  C6   H2   single    0.970  0.020  1.090
 2ZL  C6   H3   single    0.970  0.020  1.090
 2ZL  C13  H4   single    0.930  0.020  1.080
 2ZL  C14  H5   single    0.930  0.020  1.080
 2ZL  C2   H6   single    0.970  0.020  1.090
 2ZL  N3   H7   single    0.860  0.020  1.020
 2ZL  O5   H8   single    0.850  0.020  0.980
 2ZL  C11  H9   single    0.970  0.020  1.090
 2ZL  C11  H10  single    0.970  0.020  1.090
 2ZL  C15  H11  single    0.930  0.020  1.080
 2ZL  C16  H12  single    0.930  0.020  1.080
 2ZL  C17  H13  single    0.930  0.020  1.080
 2ZL  C19  H14  single    0.930  0.020  1.080
 2ZL  C22  H15  single    0.930  0.020  1.080
 2ZL  C23  H16  single    0.930  0.020  1.080
 2ZL  C25  H17  single    0.970  0.020  1.090
 2ZL  C25  H18  single    0.970  0.020  1.090
 2ZL  C25  H19  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
 2ZL  O4   C1   N3   124.62  3.000
 2ZL  O4   C1   C2   122.46  3.000
 2ZL  N3   C1   C2   112.84  3.000
 2ZL  H3   C6   H2   107.89  3.000
 2ZL  H3   C6   H1   109.38  3.000
 2ZL  H2   C6   H1   106.90  3.000
 2ZL  H3   C6   C2   112.29  3.000
 2ZL  H2   C6   C2   107.56  3.000
 2ZL  H1   C6   C2   112.56  3.000
 2ZL  H4   C13  C12  120.57  3.000
 2ZL  H4   C13  C14  118.90  3.000
 2ZL  C12  C13  C14  120.53  3.000
 2ZL  H5   C14  C15  120.04  3.000
 2ZL  H5   C14  C13  119.69  3.000
 2ZL  C15  C14  C13  120.27  3.000
 2ZL  H6   C2   N7   108.78  3.000
 2ZL  H6   C2   C6   107.39  3.000
 2ZL  N7   C2   C6   117.11  3.000
 2ZL  H6   C2   C1   110.42  3.000
 2ZL  N7   C2   C1   106.92  3.000
 2ZL  C6   C2   C1   106.14  3.000
 2ZL  H7   N3   O5   115.51  3.000
 2ZL  H7   N3   C1   123.26  3.000
 2ZL  O5   N3   C1   120.61  3.000
 2ZL  H8   O5   N3   106.45  3.000
 2ZL  C11  N7   S8   118.43  3.000
 2ZL  C11  N7   C2   114.72  3.000
 2ZL  S8   N7   C2   121.14  3.000
 2ZL  C18  S8   O10  108.29  3.000
 2ZL  C18  S8   O9   107.89  3.000
 2ZL  O10  S8   O9   117.21  3.000
 2ZL  C18  S8   N7   103.58  3.000
 2ZL  O10  S8   N7   112.21  3.000
 2ZL  O9   S8   N7   106.73  3.000
 2ZL  H10  C11  H9   105.55  3.000
 2ZL  H10  C11  C12  109.65  3.000
 2ZL  H9   C11  C12  110.49  3.000
 2ZL  H10  C11  N7   107.86  3.000
 2ZL  H9   C11  N7   108.77  3.000
 2ZL  C12  C11  N7   114.13  3.000
 2ZL  C17  C12  C11  119.94  3.000
 2ZL  C11  C12  C13  121.27  3.000
 2ZL  C17  C12  C13  118.79  3.000
 2ZL  H11  C15  C16  120.22  3.000
 2ZL  H11  C15  C14  120.17  3.000
 2ZL  C16  C15  C14  119.61  3.000
 2ZL  H12  C16  C17  119.77  3.000
 2ZL  H12  C16  C15  120.27  3.000
 2ZL  C17  C16  C15  119.96  3.000
 2ZL  H13  C17  C16  119.51  3.000
 2ZL  H13  C17  C12  119.65  3.000
 2ZL  C16  C17  C12  120.84  3.000
 2ZL  C23  C18  C19  121.55  3.000
 2ZL  C19  C18  S8   119.07  3.000
 2ZL  C23  C18  S8   119.26  3.000
 2ZL  H14  C19  C20  118.88  3.000
 2ZL  H14  C19  C18  120.57  3.000
 2ZL  C20  C19  C18  120.55  3.000
 2ZL  C25  C20  C21  121.34  3.000
 2ZL  C25  C20  C19  121.97  3.000
 2ZL  C21  C20  C19  116.69  3.000
 2ZL  F24  C21  C22  118.25  3.000
 2ZL  F24  C21  C20  118.24  3.000
 2ZL  C22  C21  C20  123.52  3.000
 2ZL  H15  C22  C23  120.81  3.000
 2ZL  H15  C22  C21  120.22  3.000
 2ZL  C23  C22  C21  118.96  3.000
 2ZL  H16  C23  C22  119.91  3.000
 2ZL  H16  C23  C18  121.34  3.000
 2ZL  C22  C23  C18  118.72  3.000
 2ZL  H19  C25  H18  107.84  3.000
 2ZL  H19  C25  H17  107.81  3.000
 2ZL  H18  C25  H17  107.36  3.000
 2ZL  H19  C25  C20  110.58  3.000
 2ZL  H18  C25  C20  111.65  3.000
 2ZL  H17  C25  C20  111.42  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
 2ZL  CONST_01  C16  C15  C14  C13    0.00   0.0  0
 2ZL  CONST_02  C16  C17  C12  C13    0.00   0.0  0
 2ZL  CONST_03  C17  C16  C15  C14    0.00   0.0  0
 2ZL  CONST_04  C17  C12  C13  C14    0.00   0.0  0
 2ZL  CONST_05  C15  C16  C17  C12    0.00   0.0  0
 2ZL  CONST_06  C15  C14  C13  C12    0.00   0.0  0
 2ZL  CONST_07  C21  C22  C23  C18    0.00   0.0  0
 2ZL  CONST_08  C21  C20  C19  C18    0.00   0.0  0
 2ZL  CONST_09  C22  C23  C18  C19    0.00   0.0  0
 2ZL  CONST_10  C22  C21  C20  C19    0.00   0.0  0
 2ZL  CONST_11  C23  C18  C19  C20    0.00   0.0  0
 2ZL  CONST_12  C23  C22  C21  C20    0.00   0.0  0
 2ZL  CONST_13  C11  C12  C13  C14  180.00   0.0  0
 2ZL  CONST_14  C22  C23  C18  S8   180.00   0.0  0
 2ZL  CONST_15  C20  C19  C18  S8   180.00   0.0  0
 2ZL  CONST_16  C16  C17  C12  C11  180.00   0.0  0
 2ZL  CONST_17  C25  C20  C19  C18  180.00   0.0  0
 2ZL  CONST_18  F24  C21  C20  C19  180.00   0.0  0
 2ZL  CONST_19  C25  C20  C21  C22  180.00   0.0  0
 2ZL  CONST_20  F24  C21  C22  C23  180.00   0.0  0
 2ZL  CONST_21  H11  C15  C14  C13  180.00   0.0  0
 2ZL  CONST_22  H13  C17  C12  C13  180.00   0.0  0
 2ZL  CONST_23  H12  C16  C15  C14  180.00   0.0  0
 2ZL  CONST_24  H5   C14  C13  C12  180.00   0.0  0
 2ZL  CONST_25  H4   C13  C14  C15  180.00   0.0  0
 2ZL  CONST_26  H15  C22  C23  C18  180.00   0.0  0
 2ZL  CONST_27  H16  C23  C18  C19  180.00   0.0  0
 2ZL  CONST_28  H14  C19  C20  C21  180.00   0.0  0
 2ZL  CONST_29  O5   N3   C1   C2   180.00   0.0  0
 2ZL  CONST_30  O5   N3   C1   O4     0.00   0.0  0
 2ZL  CONST_31  H7   N3   C1   C2     0.00   0.0  0
 2ZL  Var_01    N7   C11  C12  C13   60.93  30.0  2
 2ZL  Var_02    C23  C18  S8   N7    44.58  30.0  2
 2ZL  Var_03    H17  C25  C20  C19  116.37  30.0  2
 2ZL  Var_04    C18  S8   N7   C2    74.21  30.0  2
 2ZL  Var_05    C12  C11  N7   C2    57.41  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
 2ZL  chir_01  C2  C6  N7  C1  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
 2ZL  plan-1  C13  0.020
 2ZL  plan-1  C14  0.020
 2ZL  plan-1  C11  0.020
 2ZL  plan-1  C12  0.020
 2ZL  plan-1  C15  0.020
 2ZL  plan-1  C16  0.020
 2ZL  plan-1  C17  0.020
 2ZL  plan-1  H5   0.020
 2ZL  plan-1  H11  0.020
 2ZL  plan-1  H12  0.020
 2ZL  plan-1  H13  0.020
 2ZL  plan-1  H4   0.020
 2ZL  plan-2  S8   0.020
 2ZL  plan-2  C18  0.020
 2ZL  plan-2  C19  0.020
 2ZL  plan-2  C20  0.020
 2ZL  plan-2  C21  0.020
 2ZL  plan-2  C22  0.020
 2ZL  plan-2  C23  0.020
 2ZL  plan-2  F24  0.020
 2ZL  plan-2  C25  0.020
 2ZL  plan-2  H14  0.020
 2ZL  plan-2  H15  0.020
 2ZL  plan-2  H16  0.020
 2ZL  plan-3  C1   0.020
 2ZL  plan-3  C2   0.020
 2ZL  plan-3  N3   0.020
 2ZL  plan-3  O4   0.020
 2ZL  plan-3  O5   0.020
 2ZL  plan-3  H7   0.020

