# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 22:31:52 2020
#   Inital geometry file: a 122 line input string
#   Ligand name: N~2~-(6-aminohexyl)-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(CCCCCCN)[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
 56P  56P  N~2~-(6-aminohexyl)-N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-D-alaninamide  ligand  51  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_56P
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
 56P  C1   C  CH1   0  -0.194   0.2306   1.8986   0.9009
 56P  C2   C  C     0   0.536  -0.3050   3.0939   0.1080
 56P  C20  C  CH2   0  -0.423  -3.3039  -1.2407   0.4815
 56P  O5   O  OH1   0  -0.543   0.1496   5.3240  -0.4416
 56P  N6   N  N     0  -0.589   0.0106   0.6640   0.1569
 56P  C10  C  CR6   0  -0.158   2.2696  -0.6247  -0.6081
 56P  C11  C  CR16  0  -0.272   3.3920  -0.0305  -0.0409
 56P  C12  C  CR6   0  -0.081   4.4232  -0.8060   0.4720
 56P  C13  C  CR6   0   0.539   4.2720  -2.1848   0.3828
 56P  C14  C  CR16  0  -0.393   3.1743  -2.7958  -0.1883
 56P  C15  C  CR16  0  -0.249   2.1555  -2.0047  -0.6942
 56P  C19  C  CH2   0  -0.408  -2.3794  -0.0949   0.0919
 56P  C18  C  CH2   0  -0.300  -0.9535  -0.3603   0.5489
 56P  C28  C  CH3   0  -0.699  -0.4322   1.8815   2.2746
 56P  N4   N  NH1   0  -0.373   0.4442   4.1999   0.2708
 56P  O3   O  O     0  -0.453  -1.3438   3.0565  -0.5181
 56P  S7   S  S     0   1.366   0.9374   0.4006  -1.1670
 56P  O8   O  OS    0  -0.641   0.1710  -0.3741  -2.1287
 56P  O9   O  OS    0  -0.646   1.4983   1.6883  -1.5518
 56P  F16  F  F     0  -0.300   5.2495  -2.9578   0.8715
 56P  C17  C  CH3   0  -0.714   5.6430  -0.1973   1.0922
 56P  H1   H  HCH1  0   0.275   1.3034   2.0265   1.0812
 56P  H2   H  HCH2  0   0.214  -2.9549  -2.1658   0.0094
 56P  H3   H  HCH2  0   0.214  -3.2430  -1.4116   1.5622
 56P  H5   H  HOH1  0   0.478  -0.3333   5.9032   0.1617
 56P  H6   H  HCR6  0   0.283   3.4854   1.0472  -0.0018
 56P  H7   H  HCR6  0   0.293   3.1163  -3.8746  -0.2426
 56P  H8   H  HCR6  0   0.292   1.2969  -2.4723  -1.1547
 56P  H9   H  HCH2  0   0.224  -2.3926   0.0459  -0.9912
 56P  H10  H  HCH2  0   0.223  -2.7389   0.8397   0.5291
 56P  H11  H  HCH2  0   0.262  -0.6185  -1.3238   0.1592
 56P  H12  H  HCH2  0   0.263  -0.9172  -0.4702   1.6331
 56P  H13  H  HCH3  0   0.251  -1.5128   1.7588   2.2138
 56P  H14  H  HCH3  0   0.264  -0.0197   1.0897   2.8978
 56P  H15  H  HCH3  0   0.269  -0.2273   2.8283   2.7718
 56P  H16  H  HNH1  0   0.414   1.4007   4.1523   0.5917
 56P  H17  H  HCH3  0   0.259   5.7142  -0.4447   2.1521
 56P  H18  H  HCH3  0   0.257   6.5566  -0.5499   0.6134
 56P  H19  H  HCH3  0   0.255   5.6171   0.8869   1.0051
 56P  C21  C  CH2   0  -0.418  -4.7559  -0.9934   0.0940
 56P  C22  C  CH2   0  -0.424  -5.6716  -2.1580   0.4476
 56P  C23  C  CH2   0  -0.272  -7.1247  -1.8992   0.0829
 56P  N24  N  NH2   0  -0.801  -7.9635  -3.0374   0.4334
 56P  H4   H  HCH2  0   0.211  -5.1132  -0.0844   0.5903
 56P  H20  H  HCH2  0   0.211  -4.8164  -0.7948  -0.9816
 56P  H21  H  HCH2  0   0.210  -5.3235  -3.0603  -0.0685
 56P  H22  H  HCH2  0   0.211  -5.6047  -2.3710   1.5192
 56P  H23  H  HCH2  0   0.211  -7.4816  -1.0280   0.6396
 56P  H24  H  HCH2  0   0.186  -7.1812  -1.6255  -0.9814
 56P  H25  H  HNH2  0   0.344  -8.9289  -2.8248   0.2166
 56P  H26  H  HNH2  0   0.336  -7.7203  -3.8228  -0.1584

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
 56P  C19  C20  single    1.523  0.020  1.523
 56P  C19  C18  single    1.521  0.020  1.521
 56P  O9   S7   double    1.456  0.020  1.456
 56P  C28  C1   single    1.525  0.020  1.525
 56P  O8   S7   double    1.453  0.020  1.453
 56P  S7   N6   single    1.637  0.020  1.637
 56P  S7   C10  single    1.772  0.020  1.772
 56P  N6   C1   single    1.458  0.020  1.458
 56P  N6   C18  single    1.460  0.020  1.460
 56P  C1   C2   single    1.531  0.020  1.531
 56P  C10  C15  aromatic  1.387  0.020  1.387
 56P  C10  C11  aromatic  1.391  0.020  1.391
 56P  C2   N4   single    1.346  0.020  1.346
 56P  C2   O3   double    1.214  0.020  1.214
 56P  N4   O5   single    1.363  0.020  1.363
 56P  C15  C14  aromatic  1.386  0.020  1.386
 56P  C11  C12  aromatic  1.388  0.020  1.388
 56P  C14  C13  aromatic  1.380  0.020  1.380
 56P  C12  C13  aromatic  1.390  0.020  1.390
 56P  C12  C17  single    1.498  0.020  1.498
 56P  C13  F16  single    1.339  0.020  1.339
 56P  C1   H1   single    0.970  0.020  1.090
 56P  C20  H2   single    0.970  0.020  1.090
 56P  C20  H3   single    0.970  0.020  1.090
 56P  O5   H5   single    0.850  0.020  0.980
 56P  C11  H6   single    0.930  0.020  1.080
 56P  C14  H7   single    0.930  0.020  1.080
 56P  C15  H8   single    0.930  0.020  1.080
 56P  C19  H9   single    0.970  0.020  1.090
 56P  C19  H10  single    0.970  0.020  1.090
 56P  C18  H11  single    0.970  0.020  1.090
 56P  C18  H12  single    0.970  0.020  1.090
 56P  C28  H13  single    0.970  0.020  1.090
 56P  C28  H14  single    0.970  0.020  1.090
 56P  C28  H15  single    0.970  0.020  1.090
 56P  N4   H16  single    0.890  0.020  1.040
 56P  C17  H17  single    0.970  0.020  1.090
 56P  C17  H18  single    0.970  0.020  1.090
 56P  C17  H19  single    0.970  0.020  1.090
 56P  C20  C21  single    1.523  0.020  1.523
 56P  C21  C22  single    1.523  0.020  1.523
 56P  C22  C23  single    1.520  0.020  1.520
 56P  C23  N24  single    1.457  0.020  1.457
 56P  C21  H4   single    0.970  0.020  1.090
 56P  C21  H20  single    0.970  0.020  1.090
 56P  C22  H21  single    0.970  0.020  1.090
 56P  C22  H22  single    0.970  0.020  1.090
 56P  C23  H23  single    0.970  0.020  1.090
 56P  C23  H24  single    0.970  0.020  1.090
 56P  N24  H25  single    0.890  0.020  1.040
 56P  N24  H26  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
 56P  H1   C1   C28  106.19  3.000
 56P  H1   C1   N6   109.31  3.000
 56P  C28  C1   N6   112.61  3.000
 56P  H1   C1   C2   109.67  3.000
 56P  N6   C1   C2   110.12  3.000
 56P  C28  C1   C2   108.85  3.000
 56P  O3   C2   N4   124.36  3.000
 56P  O3   C2   C1   122.86  3.000
 56P  N4   C2   C1   112.60  3.000
 56P  C21  C20  H3   109.22  3.000
 56P  C21  C20  H2   109.34  3.000
 56P  H3   C20  H2   106.00  3.000
 56P  C21  C20  C19  113.04  3.000
 56P  H3   C20  C19  109.63  3.000
 56P  H2   C20  C19  109.37  3.000
 56P  H5   O5   N4   106.04  3.000
 56P  S7   N6   C18  118.55  3.000
 56P  C18  N6   C1   123.82  3.000
 56P  S7   N6   C1   117.60  3.000
 56P  S7   C10  C15  119.62  3.000
 56P  C15  C10  C11  121.11  3.000
 56P  S7   C10  C11  119.22  3.000
 56P  H6   C11  C12  118.60  3.000
 56P  H6   C11  C10  120.64  3.000
 56P  C12  C11  C10  120.75  3.000
 56P  C17  C12  C13  121.22  3.000
 56P  C17  C12  C11  122.06  3.000
 56P  C13  C12  C11  116.72  3.000
 56P  F16  C13  C14  118.44  3.000
 56P  F16  C13  C12  118.04  3.000
 56P  C14  C13  C12  123.52  3.000
 56P  H7   C14  C15  120.78  3.000
 56P  H7   C14  C13  120.33  3.000
 56P  C15  C14  C13  118.89  3.000
 56P  H8   C15  C14  119.52  3.000
 56P  H8   C15  C10  121.48  3.000
 56P  C14  C15  C10  119.00  3.000
 56P  H10  C19  H9   106.42  3.000
 56P  H10  C19  C18  109.73  3.000
 56P  H9   C19  C18  109.38  3.000
 56P  H10  C19  C20  109.96  3.000
 56P  H9   C19  C20  110.08  3.000
 56P  C18  C19  C20  111.16  3.000
 56P  H12  C18  H11  104.81  3.000
 56P  H12  C18  C19  110.34  3.000
 56P  H11  C18  C19  109.54  3.000
 56P  H12  C18  N6   108.40  3.000
 56P  H11  C18  N6   108.70  3.000
 56P  C19  C18  N6   114.58  3.000
 56P  H15  C28  H14  107.44  3.000
 56P  H15  C28  H13  108.07  3.000
 56P  H14  C28  H13  109.02  3.000
 56P  H15  C28  C1   108.64  3.000
 56P  H14  C28  C1   111.04  3.000
 56P  H13  C28  C1   112.47  3.000
 56P  H16  N4   O5   114.18  3.000
 56P  H16  N4   C2   121.80  3.000
 56P  O5   N4   C2   119.62  3.000
 56P  O9   S7   O8   119.97  3.000
 56P  O8   S7   C10  107.27  3.000
 56P  O9   S7   C10  107.79  3.000
 56P  C10  S7   N6   105.29  3.000
 56P  O8   S7   N6   108.80  3.000
 56P  O9   S7   N6   106.82  3.000
 56P  H19  C17  H18  107.89  3.000
 56P  H19  C17  H17  107.78  3.000
 56P  H18  C17  H17  107.38  3.000
 56P  H19  C17  C12  110.64  3.000
 56P  H18  C17  C12  111.67  3.000
 56P  H17  C17  C12  111.31  3.000
 56P  H20  C21  H4   106.04  3.000
 56P  H20  C21  C22  109.47  3.000
 56P  H4   C21  C22  109.46  3.000
 56P  H20  C21  C20  109.39  3.000
 56P  H4   C21  C20  109.30  3.000
 56P  C22  C21  C20  112.95  3.000
 56P  H22  C22  H21  106.34  3.000
 56P  H22  C22  C23  109.05  3.000
 56P  H21  C22  C23  109.31  3.000
 56P  H22  C22  C21  109.84  3.000
 56P  H21  C22  C21  109.22  3.000
 56P  C23  C22  C21  112.88  3.000
 56P  H24  C23  H23  106.11  3.000
 56P  H24  C23  N24  113.43  3.000
 56P  H23  C23  N24  108.18  3.000
 56P  H24  C23  C22  108.87  3.000
 56P  H23  C23  C22  108.99  3.000
 56P  N24  C23  C22  111.08  3.000
 56P  H26  N24  H25  105.47  3.000
 56P  H26  N24  C23  109.09  3.000
 56P  H25  N24  C23  109.49  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
 56P  CONST_01  C13  C14  C15  C10    0.00   0.0  0
 56P  CONST_02  C13  C12  C11  C10    0.00   0.0  0
 56P  CONST_03  C14  C15  C10  C11    0.00   0.0  0
 56P  CONST_04  C14  C13  C12  C11    0.00   0.0  0
 56P  CONST_05  C15  C10  C11  C12    0.00   0.0  0
 56P  CONST_06  C15  C14  C13  C12    0.00   0.0  0
 56P  CONST_07  C17  C12  C11  C10  180.00   0.0  0
 56P  CONST_08  F16  C13  C12  C11  180.00   0.0  0
 56P  CONST_09  S7   C10  C11  C12  180.00   0.0  0
 56P  CONST_10  S7   C10  C15  C14  180.00   0.0  0
 56P  CONST_11  C17  C12  C13  C14  180.00   0.0  0
 56P  CONST_12  F16  C13  C14  C15  180.00   0.0  0
 56P  CONST_13  H7   C14  C15  C10  180.00   0.0  0
 56P  CONST_14  H8   C15  C10  C11  180.00   0.0  0
 56P  CONST_15  H6   C11  C12  C13  180.00   0.0  0
 56P  CONST_16  O5   N4   C2   C1   180.00   0.0  0
 56P  CONST_17  O3   C2   N4   O5     0.00   0.0  0
 56P  Var_01    C15  C10  S7   N6    92.28  30.0  2
 56P  Var_02    H17  C17  C12  C11  115.61  30.0  2
 56P  Var_03    C10  S7   N6   C1    96.27  30.0  3
 56P  Var_04    C19  C18  N6   C1    83.58  30.0  3
 56P  Var_05    N6   C18  C19  C20  177.20  30.0  3
 56P  Var_06    C23  C22  C21  C20  178.97  30.0  3
 56P  Var_07    C22  C21  C20  C19  178.30  30.0  3
 56P  Var_08    C21  C20  C19  C18  177.65  30.0  3
 56P  Var_09    N24  C23  C22  C21  179.82  30.0  3
 56P  Var_10    H25  N24  C23  C22  177.65  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
 56P  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
 56P  plan-1  C10  0.020
 56P  plan-1  C11  0.020
 56P  plan-1  C12  0.020
 56P  plan-1  C13  0.020
 56P  plan-1  C14  0.020
 56P  plan-1  C15  0.020
 56P  plan-1  S7   0.020
 56P  plan-1  F16  0.020
 56P  plan-1  C17  0.020
 56P  plan-1  H6   0.020
 56P  plan-1  H7   0.020
 56P  plan-1  H8   0.020
 56P  plan-2  C1   0.020
 56P  plan-2  C2   0.020
 56P  plan-2  O5   0.020
 56P  plan-2  N4   0.020
 56P  plan-2  O3   0.020
 56P  plan-2  H16  0.020

