# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 09:58:58 2020
#   Inital geometry file: a 118 line input string
#   Ligand name: N~2~-(3-aminobenzyl)-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(N)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
 30P  30P  N~2~-(3-aminobenzyl)-N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-D-alaninamide  ligand  46  26  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_30P
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
 30P  C21  C  CR6   0   0.319   5.1894   0.6631  -1.2694
 30P  C20  C  CR16  0  -0.379   3.8400   0.3278  -1.4151
 30P  C22  C  CR16  0  -0.339   5.5981   1.2606  -0.0705
 30P  C23  C  CR16  0  -0.237   4.6756   1.5037   0.9327
 30P  C24  C  CR16  0  -0.322   3.3352   1.1709   0.7783
 30P  C19  C  CR6   0   0.126   2.9173   0.5777  -0.4071
 30P  C18  C  CH2   0  -0.369   1.4744   0.2160  -0.6701
 30P  N6   N  N     0  -0.571   0.6795   0.0490   0.5383
 30P  C1   C  CH1   0  -0.258   0.4546  -1.2769   1.0969
 30P  C28  C  CH3   0  -0.657   1.7364  -2.1053   1.1316
 30P  C2   C  C     0   0.555  -0.6279  -2.0316   0.3155
 30P  N4   N  NH1   0  -0.369  -1.3770  -2.8233   1.1004
 30P  O5   O  OH1   0  -0.535  -2.4273  -3.5076   0.5730
 30P  O3   O  O     0  -0.451  -0.7398  -1.9628  -0.8925
 30P  S7   S  S     0   1.385  -0.3073   1.2651   1.0519
 30P  O8   O  OS    0  -0.650  -0.3315   1.2351   2.5059
 30P  O9   O  OS    0  -0.644   0.1212   2.4745   0.3692
 30P  C10  C  CR6   0  -0.188  -1.9298   0.8430   0.4911
 30P  C15  C  CR16  0  -0.251  -2.8106   0.2052   1.3506
 30P  C14  C  CR16  0  -0.383  -4.0504  -0.1848   0.8704
 30P  C13  C  CR6   0   0.540  -4.3671   0.0810  -0.4452
 30P  F16  F  F     0  -0.301  -5.5686  -0.2953  -0.8996
 30P  C12  C  CR6   0  -0.083  -3.5095   0.7276  -1.3288
 30P  C11  C  CR16  0  -0.249  -2.2722   1.1056  -0.8307
 30P  C17  C  CH3   0  -0.714  -3.9151   1.0024  -2.7441
 30P  N1   N  NH2   0  -0.862   6.1031   0.3561  -2.2565
 30P  H1   H  HCR6  0   0.246   3.5087  -0.1412  -2.3364
 30P  H2   H  HCR6  0   0.253   6.6391   1.5256   0.0723
 30P  H3   H  HCR6  0   0.249   5.0099   1.9637   1.8542
 30P  H4   H  HCR6  0   0.228   2.6367   1.3568   1.5823
 30P  H5   H  HCH2  0   0.287   1.0243   0.9778  -1.3080
 30P  H6   H  HCH2  0   0.278   1.4210  -0.7024  -1.2520
 30P  H7   H  HCH1  0   0.293   0.1396  -1.1498   2.1349
 30P  H8   H  HCH3  0   0.263   2.5082  -1.5817   1.6922
 30P  H9   H  HCH3  0   0.260   1.5381  -3.0545   1.6279
 30P  H10  H  HCH3  0   0.245   2.1171  -2.3239   0.1350
 30P  H11  H  HNH1  0   0.416  -1.3878  -2.7393   2.1069
 30P  H12  H  HOH1  0   0.478  -2.1121  -4.4087   0.4239
 30P  H13  H  HCR6  0   0.294  -2.5520   0.0110   2.3819
 30P  H14  H  HCR6  0   0.291  -4.7613  -0.6868   1.5127
 30P  H15  H  HCR6  0   0.282  -1.5830   1.6191  -1.4887
 30P  H16  H  HCH3  0   0.258  -4.7806   1.6645  -2.7903
 30P  H17  H  HCH3  0   0.255  -3.1022   1.4767  -3.2899
 30P  H18  H  HCH3  0   0.257  -4.1798   0.0842  -3.2694
 30P  H19  H  HNH2  0   0.377   6.9448   0.9095  -2.2557
 30P  H20  H  HNH2  0   0.377   5.7242   0.2621  -3.1852

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
 30P  N1   C21  single    1.380  0.020  1.380
 30P  C21  C22  aromatic  1.400  0.020  1.400
 30P  C21  C20  aromatic  1.398  0.020  1.398
 30P  C22  C23  aromatic  1.384  0.020  1.384
 30P  C20  C19  aromatic  1.389  0.020  1.389
 30P  C23  C24  aromatic  1.390  0.020  1.390
 30P  O9   S7   double    1.453  0.020  1.453
 30P  C28  C1   single    1.527  0.020  1.527
 30P  O8   S7   double    1.455  0.020  1.455
 30P  C19  C24  aromatic  1.390  0.020  1.390
 30P  C19  C18  single    1.511  0.020  1.511
 30P  C1   N6   single    1.456  0.020  1.456
 30P  C1   C2   single    1.534  0.020  1.534
 30P  S7   N6   single    1.648  0.020  1.648
 30P  S7   C10  single    1.768  0.020  1.768
 30P  N6   C18  single    1.456  0.020  1.456
 30P  C2   N4   single    1.343  0.020  1.343
 30P  C2   O3   double    1.215  0.020  1.215
 30P  N4   O5   single    1.360  0.020  1.360
 30P  C10  C15  aromatic  1.386  0.020  1.386
 30P  C10  C11  aromatic  1.390  0.020  1.390
 30P  C15  C14  aromatic  1.386  0.020  1.386
 30P  C11  C12  aromatic  1.386  0.020  1.386
 30P  C14  C13  aromatic  1.379  0.020  1.379
 30P  C12  C13  aromatic  1.391  0.020  1.391
 30P  C12  C17  single    1.498  0.020  1.498
 30P  C13  F16  single    1.339  0.020  1.339
 30P  C20  H1   single    0.930  0.020  1.080
 30P  C22  H2   single    0.930  0.020  1.080
 30P  C23  H3   single    0.930  0.020  1.080
 30P  C24  H4   single    0.930  0.020  1.080
 30P  C18  H5   single    0.970  0.020  1.090
 30P  C18  H6   single    0.970  0.020  1.090
 30P  C1   H7   single    0.970  0.020  1.090
 30P  C28  H8   single    0.970  0.020  1.090
 30P  C28  H9   single    0.970  0.020  1.090
 30P  C28  H10  single    0.970  0.020  1.090
 30P  N4   H11  single    0.860  0.020  1.020
 30P  O5   H12  single    0.850  0.020  0.980
 30P  C15  H13  single    0.930  0.020  1.080
 30P  C14  H14  single    0.930  0.020  1.080
 30P  C11  H15  single    0.930  0.020  1.080
 30P  C17  H16  single    0.970  0.020  1.090
 30P  C17  H17  single    0.970  0.020  1.090
 30P  C17  H18  single    0.970  0.020  1.090
 30P  N1   H19  single    0.890  0.020  1.040
 30P  N1   H20  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
 30P  N1   C21  C22  120.94  3.000
 30P  C22  C21  C20  118.24  3.000
 30P  N1   C21  C20  120.75  3.000
 30P  H1   C20  C19  119.39  3.000
 30P  H1   C20  C21  119.12  3.000
 30P  C19  C20  C21  121.49  3.000
 30P  H2   C22  C23  120.11  3.000
 30P  H2   C22  C21  119.83  3.000
 30P  C23  C22  C21  120.05  3.000
 30P  H3   C23  C24  119.61  3.000
 30P  H3   C23  C22  119.05  3.000
 30P  C24  C23  C22  121.34  3.000
 30P  H4   C24  C19  120.89  3.000
 30P  H4   C24  C23  119.96  3.000
 30P  C19  C24  C23  119.14  3.000
 30P  C18  C19  C24  122.54  3.000
 30P  C18  C19  C20  117.71  3.000
 30P  C24  C19  C20  119.73  3.000
 30P  H6   C18  H5   104.85  3.000
 30P  H6   C18  N6   108.67  3.000
 30P  H5   C18  N6   109.88  3.000
 30P  H6   C18  C19  110.00  3.000
 30P  H5   C18  C19  109.19  3.000
 30P  N6   C18  C19  113.86  3.000
 30P  S7   N6   C1   117.38  3.000
 30P  S7   N6   C18  120.06  3.000
 30P  C1   N6   C18  120.47  3.000
 30P  H7   C1   C2   109.75  3.000
 30P  H7   C1   C28  106.48  3.000
 30P  C2   C1   C28  109.71  3.000
 30P  H7   C1   N6   107.65  3.000
 30P  C2   C1   N6   111.20  3.000
 30P  C28  C1   N6   111.91  3.000
 30P  H10  C28  H9   107.80  3.000
 30P  H10  C28  H8   108.67  3.000
 30P  H9   C28  H8   108.28  3.000
 30P  H10  C28  C1   112.43  3.000
 30P  H9   C28  C1   109.29  3.000
 30P  H8   C28  C1   110.25  3.000
 30P  O3   C2   N4   124.26  3.000
 30P  O3   C2   C1   122.93  3.000
 30P  N4   C2   C1   112.71  3.000
 30P  H11  N4   O5   114.83  3.000
 30P  H11  N4   C2   122.64  3.000
 30P  O5   N4   C2   120.05  3.000
 30P  H12  O5   N4   106.09  3.000
 30P  C10  S7   O9   108.68  3.000
 30P  C10  S7   O8   107.28  3.000
 30P  O9   S7   O8   119.45  3.000
 30P  C10  S7   N6   105.93  3.000
 30P  O8   S7   N6   107.83  3.000
 30P  O9   S7   N6   106.92  3.000
 30P  C11  C10  C15  121.32  3.000
 30P  C11  C10  S7   118.85  3.000
 30P  C15  C10  S7   119.76  3.000
 30P  H13  C15  C14  119.62  3.000
 30P  H13  C15  C10  121.49  3.000
 30P  C14  C15  C10  118.89  3.000
 30P  H14  C14  C13  120.33  3.000
 30P  H14  C14  C15  120.86  3.000
 30P  C13  C14  C15  118.81  3.000
 30P  C12  C13  F16  117.94  3.000
 30P  F16  C13  C14  118.41  3.000
 30P  C12  C13  C14  123.65  3.000
 30P  C17  C12  C11  122.09  3.000
 30P  C17  C12  C13  121.24  3.000
 30P  C11  C12  C13  116.67  3.000
 30P  H15  C11  C12  118.64  3.000
 30P  H15  C11  C10  120.70  3.000
 30P  C12  C11  C10  120.66  3.000
 30P  H18  C17  H17  107.86  3.000
 30P  H18  C17  H16  107.35  3.000
 30P  H17  C17  H16  107.88  3.000
 30P  H18  C17  C12  111.50  3.000
 30P  H17  C17  C12  110.59  3.000
 30P  H16  C17  C12  111.49  3.000
 30P  H20  N1   H19  111.49  3.000
 30P  H20  N1   C21  115.55  3.000
 30P  H19  N1   C21  115.51  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
 30P  CONST_01  C24  C23  C22  C21    0.00   0.0  0
 30P  CONST_02  C24  C19  C20  C21    0.00   0.0  0
 30P  CONST_03  C23  C22  C21  C20    0.00   0.0  0
 30P  CONST_04  C23  C24  C19  C20    0.00   0.0  0
 30P  CONST_05  C19  C20  C21  C22    0.00   0.0  0
 30P  CONST_06  C19  C24  C23  C22    0.00   0.0  0
 30P  CONST_07  C13  C14  C15  C10    0.00   0.0  0
 30P  CONST_08  C13  C12  C11  C10    0.00   0.0  0
 30P  CONST_09  C12  C11  C10  C15    0.00   0.0  0
 30P  CONST_10  C12  C13  C14  C15    0.00   0.0  0
 30P  CONST_11  C11  C10  C15  C14    0.00   0.0  0
 30P  CONST_12  C11  C12  C13  C14    0.00   0.0  0
 30P  CONST_13  C18  C19  C20  C21  180.00   0.0  0
 30P  CONST_14  N1   C21  C22  C23  180.00   0.0  0
 30P  CONST_15  C18  C19  C24  C23  180.00   0.0  0
 30P  CONST_16  N1   C21  C20  C19  180.00   0.0  0
 30P  CONST_17  C14  C15  C10  S7   180.00   0.0  0
 30P  CONST_18  C12  C11  C10  S7   180.00   0.0  0
 30P  CONST_19  C17  C12  C11  C10  180.00   0.0  0
 30P  CONST_20  F16  C13  C14  C15  180.00   0.0  0
 30P  CONST_21  C17  C12  C13  C14  180.00   0.0  0
 30P  CONST_22  C11  C12  C13  F16  180.00   0.0  0
 30P  CONST_23  H3   C23  C22  C21  180.00   0.0  0
 30P  CONST_24  H2   C22  C21  C20  180.00   0.0  0
 30P  CONST_25  H4   C24  C19  C20  180.00   0.0  0
 30P  CONST_26  H1   C20  C21  C22  180.00   0.0  0
 30P  CONST_27  H14  C14  C15  C10  180.00   0.0  0
 30P  CONST_28  H15  C11  C10  C15  180.00   0.0  0
 30P  CONST_29  H13  C15  C14  C13  180.00   0.0  0
 30P  CONST_32  O5   N4   C2   C1   180.00   0.0  0
 30P  CONST_33  O3   C2   N4   O5     0.00   0.0  0
 30P  Var_01    N6   C18  C19  C20  159.04  30.0  2
 30P  Var_02    C15  C10  S7   N6    96.74  30.0  2
 30P  Var_03    H16  C17  C12  C13   62.27  30.0  2
 30P  Var_04    C1   N6   C18  C19  -96.82  30.0  1
 30P  Var_05    C10  S7   N6   C18   98.83  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
 30P  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
 30P  plan-1  C21  0.020
 30P  plan-1  C20  0.020
 30P  plan-1  C22  0.020
 30P  plan-1  C23  0.020
 30P  plan-1  C24  0.020
 30P  plan-1  C19  0.020
 30P  plan-1  C18  0.020
 30P  plan-1  N1   0.020
 30P  plan-1  H1   0.020
 30P  plan-1  H2   0.020
 30P  plan-1  H3   0.020
 30P  plan-1  H4   0.020
 30P  plan-2  S7   0.020
 30P  plan-2  C10  0.020
 30P  plan-2  C15  0.020
 30P  plan-2  C14  0.020
 30P  plan-2  C13  0.020
 30P  plan-2  F16  0.020
 30P  plan-2  C12  0.020
 30P  plan-2  C11  0.020
 30P  plan-2  C17  0.020
 30P  plan-2  H13  0.020
 30P  plan-2  H14  0.020
 30P  plan-2  H15  0.020
 30P  plan-3  C1   0.020
 30P  plan-3  C2   0.020
 30P  plan-3  N4   0.020
 30P  plan-3  O5   0.020
 30P  plan-3  O3   0.020
 30P  plan-3  H11  0.020
 30P  plan-4  C21  0.020
 30P  plan-4  N1   0.020
 30P  plan-4  H19  0.020
 30P  plan-4  H20  0.020

