# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 11:43:22 2020
#   Inital geometry file: a 111 line input string
#   Ligand name: N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-N~2~-(pyridin-3-ylmethyl)-D-alaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](N(Cc1cccnc1)[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
 30H  30H  N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-N~2~-(pyridin-3-ylmethyl)-D-alaninamide  ligand  43  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_30H
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
 30H  O4   O  O     0  -0.466  -2.3078  -0.7489   2.0325
 30H  C6   C  CH3   0  -0.719  -0.7946  -2.5567  -0.8548
 30H  C11  C  CH2   0  -0.404  -0.5429   0.3987  -0.9592
 30H  C12  C  CR6   0   0.007  -2.0100   0.7360  -1.0342
 30H  C13  C  CR16  0  -0.191  -2.7998   0.2581  -2.0692
 30H  C14  C  CR16  0  -0.317  -4.1534   0.5616  -2.0912
 30H  C15  C  CR16  0  -0.079  -4.6657   1.3451  -1.0709
 30H  C17  C  CR16  0  -0.065  -2.6292   1.5288  -0.0697
 30H  C18  C  CR6   0  -0.184   2.2926   0.5200   0.5626
 30H  C19  C  CR16  0  -0.251   3.0192  -0.5986   0.1674
 30H  C20  C  CR6   0  -0.082   4.2491  -0.4612  -0.4563
 30H  C1   C  C     0   0.550  -2.2061  -1.4642   1.0540
 30H  C2   C  CH1   0  -0.219  -0.8362  -1.7012   0.4040
 30H  N3   N  NH1   0  -0.377  -3.2391  -2.0933   0.4795
 30H  O5   O  OH1   0  -0.536  -4.4712  -2.0468   1.0549
 30H  N7   N  N     0  -0.578  -0.1833  -0.4170   0.1963
 30H  S8   S  S     0   1.393   0.7396   0.2660   1.3772
 30H  O9   O  OS    0  -0.647   0.9261  -0.7363   2.4140
 30H  O10  O  OS    0  -0.641   0.2363   1.5805   1.7466
 30H  N16  N  N     0  -0.401  -3.9193   1.8285  -0.0812
 30H  C21  C  CR6   0   0.541   4.7041   0.8391  -0.6571
 30H  C22  C  CR16  0  -0.396   4.0021   1.9609  -0.2710
 30H  C23  C  CR16  0  -0.243   2.7729   1.8013   0.3530
 30H  F24  F  F     0  -0.299   5.8872   1.0020  -1.2604
 30H  C25  C  CH3   0  -0.713   5.0580  -1.6428  -0.8940
 30H  H1   H  HCH3  0   0.273   0.2350  -2.6433  -1.1998
 30H  H2   H  HCH3  0   0.269  -1.1419  -3.5663  -0.6348
 30H  H3   H  HCH3  0   0.245  -1.3914  -2.1655  -1.6781
 30H  H4   H  HCH2  0   0.287  -0.2424  -0.1252  -1.8689
 30H  H5   H  HCH2  0   0.298   0.0516   1.3136  -0.9436
 30H  H6   H  HCR6  0   0.275  -2.3640  -0.3473  -2.8552
 30H  H7   H  HCR6  0   0.274  -4.7967   0.1982  -2.8805
 30H  H8   H  HCR6  0   0.268  -5.7192   1.6012  -1.0536
 30H  H9   H  HCR6  0   0.266  -2.0485   1.9304   0.7524
 30H  H10  H  HCR6  0   0.284   2.6336  -1.5955   0.3429
 30H  H11  H  HCH1  0   0.317  -0.2679  -2.2418   1.1628
 30H  H12  H  HNH1  0   0.429  -3.1545  -2.7435  -0.2865
 30H  H13  H  HOH1  0   0.473  -4.9364  -1.3088   0.6385
 30H  H14  H  HCR6  0   0.293   4.4058   2.9479  -0.4526
 30H  H15  H  HCR6  0   0.292   2.2131   2.6723   0.6622
 30H  H16  H  HCH3  0   0.259   5.2129  -1.6418  -1.9735
 30H  H17  H  HCH3  0   0.258   6.0418  -1.6497  -0.4241
 30H  H18  H  HCH3  0   0.255   4.5548  -2.5705  -0.6297

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
 30H  C14  C13  aromatic  1.387  0.020  1.387
 30H  C14  C15  aromatic  1.385  0.020  1.385
 30H  C13  C12  aromatic  1.387  0.020  1.387
 30H  C15  N16  aromatic  1.331  0.020  1.331
 30H  O10  S8   double    1.455  0.020  1.455
 30H  C6   C2   single    1.523  0.020  1.523
 30H  O9   S8   double    1.454  0.020  1.454
 30H  N16  C17  aromatic  1.325  0.020  1.325
 30H  C2   N7   single    1.456  0.020  1.456
 30H  C2   C1   single    1.535  0.020  1.535
 30H  S8   N7   single    1.647  0.020  1.647
 30H  S8   C18  single    1.772  0.020  1.772
 30H  C12  C17  aromatic  1.394  0.020  1.394
 30H  C12  C11  single    1.507  0.020  1.507
 30H  N7   C11  single    1.460  0.020  1.460
 30H  C1   N3   single    1.339  0.020  1.339
 30H  C1   O4   double    1.216  0.020  1.216
 30H  N3   O5   single    1.361  0.020  1.361
 30H  C18  C23  aromatic  1.384  0.020  1.384
 30H  C18  C19  aromatic  1.391  0.020  1.391
 30H  C23  C22  aromatic  1.388  0.020  1.388
 30H  C19  C20  aromatic  1.386  0.020  1.386
 30H  C22  C21  aromatic  1.379  0.020  1.379
 30H  C20  C21  aromatic  1.392  0.020  1.392
 30H  C20  C25  single    1.497  0.020  1.497
 30H  C21  F24  single    1.338  0.020  1.338
 30H  C6   H1   single    0.970  0.020  1.090
 30H  C6   H2   single    0.970  0.020  1.090
 30H  C6   H3   single    0.970  0.020  1.090
 30H  C11  H4   single    0.970  0.020  1.090
 30H  C11  H5   single    0.970  0.020  1.090
 30H  C13  H6   single    0.930  0.020  1.080
 30H  C14  H7   single    0.930  0.020  1.080
 30H  C15  H8   single    0.930  0.020  1.080
 30H  C17  H9   single    0.930  0.020  1.080
 30H  C19  H10  single    0.930  0.020  1.080
 30H  C2   H11  single    0.970  0.020  1.090
 30H  N3   H12  single    0.860  0.020  1.020
 30H  O5   H13  single    0.850  0.020  0.980
 30H  C22  H14  single    0.930  0.020  1.080
 30H  C23  H15  single    0.930  0.020  1.080
 30H  C25  H16  single    0.970  0.020  1.090
 30H  C25  H17  single    0.970  0.020  1.090
 30H  C25  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
 30H  H3   C6   H2   108.09  3.000
 30H  H3   C6   H1   107.88  3.000
 30H  H2   C6   H1   106.94  3.000
 30H  H3   C6   C2   114.08  3.000
 30H  H2   C6   C2   110.17  3.000
 30H  H1   C6   C2   109.41  3.000
 30H  H5   C11  H4   105.32  3.000
 30H  H5   C11  N7   108.85  3.000
 30H  H4   C11  N7   108.88  3.000
 30H  H5   C11  C12  110.09  3.000
 30H  H4   C11  C12  109.50  3.000
 30H  N7   C11  C12  113.85  3.000
 30H  C17  C12  C13  117.36  3.000
 30H  C17  C12  C11  121.69  3.000
 30H  C13  C12  C11  120.95  3.000
 30H  H6   C13  C14  120.21  3.000
 30H  H6   C13  C12  120.32  3.000
 30H  C14  C13  C12  119.48  3.000
 30H  H7   C14  C15  120.53  3.000
 30H  H7   C14  C13  121.23  3.000
 30H  C15  C14  C13  118.24  3.000
 30H  H8   C15  N16  116.57  3.000
 30H  H8   C15  C14  120.33  3.000
 30H  N16  C15  C14  123.10  3.000
 30H  H9   C17  N16  116.41  3.000
 30H  H9   C17  C12  119.85  3.000
 30H  N16  C17  C12  123.74  3.000
 30H  C23  C18  S8   120.43  3.000
 30H  C23  C18  C19  121.33  3.000
 30H  S8   C18  C19  118.23  3.000
 30H  H10  C19  C20  118.69  3.000
 30H  H10  C19  C18  120.54  3.000
 30H  C20  C19  C18  120.78  3.000
 30H  C25  C20  C21  121.22  3.000
 30H  C25  C20  C19  122.19  3.000
 30H  C21  C20  C19  116.59  3.000
 30H  N3   C1   C2   115.75  3.000
 30H  N3   C1   O4   123.85  3.000
 30H  C2   C1   O4   120.41  3.000
 30H  H11  C2   N7   107.62  3.000
 30H  H11  C2   C1   104.29  3.000
 30H  N7   C2   C1   108.94  3.000
 30H  H11  C2   C6   106.40  3.000
 30H  C1   C2   C6   117.47  3.000
 30H  N7   C2   C6   111.44  3.000
 30H  H12  N3   O5   114.79  3.000
 30H  H12  N3   C1   124.34  3.000
 30H  O5   N3   C1   120.08  3.000
 30H  H13  O5   N3   106.24  3.000
 30H  S8   N7   C2   120.99  3.000
 30H  S8   N7   C11  118.29  3.000
 30H  C2   N7   C11  119.71  3.000
 30H  O10  S8   O9   119.07  3.000
 30H  O9   S8   N7   107.29  3.000
 30H  O10  S8   N7   111.28  3.000
 30H  N7   S8   C18  102.77  3.000
 30H  O9   S8   C18  108.31  3.000
 30H  O10  S8   C18  106.88  3.000
 30H  C17  N16  C15  118.08  3.000
 30H  F24  C21  C22  118.52  3.000
 30H  F24  C21  C20  117.89  3.000
 30H  C22  C21  C20  123.59  3.000
 30H  H14  C22  C23  120.73  3.000
 30H  H14  C22  C21  120.36  3.000
 30H  C23  C22  C21  118.91  3.000
 30H  H15  C23  C22  119.66  3.000
 30H  H15  C23  C18  121.53  3.000
 30H  C22  C23  C18  118.81  3.000
 30H  H18  C25  H17  107.89  3.000
 30H  H18  C25  H16  107.88  3.000
 30H  H17  C25  H16  107.37  3.000
 30H  H18  C25  C20  110.61  3.000
 30H  H17  C25  C20  111.50  3.000
 30H  H16  C25  C20  111.43  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
 30H  CONST_01  C15  C14  C13  C12     0.00   0.0  0
 30H  CONST_02  C15  N16  C17  C12     0.00   0.0  0
 30H  CONST_03  N16  C15  C14  C13     0.00   0.0  0
 30H  CONST_04  N16  C17  C12  C13     0.00   0.0  0
 30H  CONST_05  C17  C12  C13  C14     0.00   0.0  0
 30H  CONST_06  C17  N16  C15  C14     0.00   0.0  0
 30H  CONST_07  C21  C22  C23  C18     0.00   0.0  0
 30H  CONST_08  C21  C20  C19  C18     0.00   0.0  0
 30H  CONST_09  C22  C23  C18  C19     0.00   0.0  0
 30H  CONST_10  C22  C21  C20  C19     0.00   0.0  0
 30H  CONST_11  C23  C18  C19  C20     0.00   0.0  0
 30H  CONST_12  C23  C22  C21  C20     0.00   0.0  0
 30H  CONST_13  C14  C13  C12  C11   180.00   0.0  0
 30H  CONST_14  N16  C17  C12  C11   180.00   0.0  0
 30H  CONST_15  C25  C20  C19  C18   180.00   0.0  0
 30H  CONST_16  F24  C21  C20  C19   180.00   0.0  0
 30H  CONST_17  S8   C18  C19  C20   180.00   0.0  0
 30H  CONST_18  C22  C23  C18  S8    180.00   0.0  0
 30H  CONST_19  C25  C20  C21  C22   180.00   0.0  0
 30H  CONST_20  F24  C21  C22  C23   180.00   0.0  0
 30H  CONST_21  H7   C14  C13  C12   180.00   0.0  0
 30H  CONST_22  H8   C15  C14  C13   180.00   0.0  0
 30H  CONST_23  H9   C17  C12  C13   180.00   0.0  0
 30H  CONST_24  H6   C13  C14  C15   180.00   0.0  0
 30H  CONST_25  H14  C22  C23  C18   180.00   0.0  0
 30H  CONST_26  H15  C23  C18  C19   180.00   0.0  0
 30H  CONST_27  H10  C19  C20  C21   180.00   0.0  0
 30H  CONST_28  O5   N3   C1   O4      0.00   0.0  0
 30H  CONST_29  O5   N3   C1   C2    180.00   0.0  0
 30H  CONST_30  H12  N3   C1   O4    180.00   0.0  0
 30H  Var_01    N7   C11  C12  C13  -114.93  30.0  2
 30H  Var_02    O10  S8   C18  C19   176.74  30.0  3
 30H  Var_03    H16  C25  C20  C19   118.59  30.0  2
 30H  Var_04    C18  S8   N7   C11   -67.19  30.0  1
 30H  Var_05    C2   N7   C11  C12    57.02  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
 30H  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
 30H  plan-1  C11  0.020
 30H  plan-1  C12  0.020
 30H  plan-1  C13  0.020
 30H  plan-1  C14  0.020
 30H  plan-1  C15  0.020
 30H  plan-1  C17  0.020
 30H  plan-1  N16  0.020
 30H  plan-1  H6   0.020
 30H  plan-1  H7   0.020
 30H  plan-1  H8   0.020
 30H  plan-1  H9   0.020
 30H  plan-2  C18  0.020
 30H  plan-2  C19  0.020
 30H  plan-2  C20  0.020
 30H  plan-2  S8   0.020
 30H  plan-2  C21  0.020
 30H  plan-2  C22  0.020
 30H  plan-2  C23  0.020
 30H  plan-2  F24  0.020
 30H  plan-2  C25  0.020
 30H  plan-2  H10  0.020
 30H  plan-2  H14  0.020
 30H  plan-2  H15  0.020
 30H  plan-3  O4   0.020
 30H  plan-3  C1   0.020
 30H  plan-3  C2   0.020
 30H  plan-3  N3   0.020
 30H  plan-3  O5   0.020
 30H  plan-3  H12  0.020

