# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 10:52:02 2020
#   Inital geometry file: a 124 line input string
#   Ligand name: N~2~-[4-(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(Cc1ccc(CN)cc1)[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
 30R  30R  N~2~-[4-(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_30R
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
 30R  C1   C  CH1   0  -0.199   0.3703   0.9040   1.0526
 30R  C2   C  C     0   0.511  -0.3833   1.7982   0.0644
 30R  C3   C  CH2   0  -0.351   6.6276   0.2718  -0.6852
 30R  O3   O  O     0  -0.441  -1.5534   1.6305  -0.2142
 30R  N4   N  NH1   0  -0.364   0.3767   2.7952  -0.4156
 30R  N5   N  NH2   0  -0.790   7.1045   0.6405   0.6384
 30R  C10  C  CR6   0  -0.147  -2.3970  -1.1520   0.6701
 30R  C11  C  CR16  0  -0.257  -2.7420  -1.3754  -0.6567
 30R  C12  C  CR6   0  -0.082  -3.9887  -1.0033  -1.1362
 30R  C13  C  CR6   0   0.536  -4.8577  -0.4167  -0.2234
 30R  C14  C  CR16  0  -0.396  -4.5409  -0.2008   1.1017
 30R  C15  C  CR16  0  -0.243  -3.2873  -0.5742   1.5582
 30R  C17  C  CH3   0  -0.715  -4.3913  -1.2236  -2.5621
 30R  C18  C  CH2   0  -0.387   0.8914  -0.7212  -0.7011
 30R  C19  C  CR6   0   0.086   2.3713  -0.4446  -0.6863
 30R  C20  C  CR16  0  -0.299   2.9409   0.4216  -1.6078
 30R  C21  C  CR16  0  -0.297   4.3129   0.6520  -1.6079
 30R  C22  C  CR6   0   0.095   5.1405   0.0310  -0.6824
 30R  C23  C  CR16  0  -0.270   4.5606  -0.8277   0.2535
 30R  C24  C  CR16  0  -0.259   3.1982  -1.0675   0.2482
 30R  C28  C  CH3   0  -0.671  -0.0908   1.2456   2.4639
 30R  N6   N  N     0  -0.579   0.2977  -0.4928   0.6188
 30R  O5   O  OH1   0  -0.539  -0.1215   3.6632  -1.3349
 30R  S7   S  S     0   1.379  -0.7759  -1.6034   1.2106
 30R  O8   O  OS    0  -0.638  -0.7557  -1.5370   2.6608
 30R  O9   O  OS    0  -0.650  -0.4382  -2.8662   0.5706
 30R  F16  F  F     0  -0.303  -6.0711  -0.0501  -0.6571
 30R  H1   H  HCH1  0   0.285   1.4368   1.1468   1.0183
 30R  H2   H  HCH2  0   0.214   6.8641   1.0059  -1.4670
 30R  H3   H  HCH2  0   0.238   7.1343  -0.6527  -0.9762
 30R  H4   H  HNH1  0   0.418   1.3700   2.8672  -0.2480
 30R  H5   H  HNH2  0   0.352   8.1139   0.7091   0.6230
 30R  H6   H  HNH2  0   0.343   6.7645   1.5650   0.8716
 30R  H8   H  HCR6  0   0.280  -2.0452  -1.8465  -1.3388
 30R  H9   H  HCR6  0   0.289  -5.2632   0.2502   1.7692
 30R  H10  H  HCR6  0   0.284  -3.0246  -0.4117   2.5938
 30R  H11  H  HCH3  0   0.257  -5.2497  -1.8921  -2.6381
 30R  H12  H  HCH3  0   0.256  -4.6645  -0.2872  -3.0496
 30R  H13  H  HCH3  0   0.254  -3.5728  -1.6659  -3.1265
 30R  H14  H  HCH2  0   0.265   0.4018  -0.1065  -1.4630
 30R  H15  H  HCH2  0   0.303   0.7249  -1.7556  -0.9918
 30R  H16  H  HCR6  0   0.254   2.3139   0.9241  -2.3355
 30R  H17  H  HCR6  0   0.249   4.7394   1.3328  -2.3356
 30R  H18  H  HCR6  0   0.247   5.1883  -1.3106   0.9919
 30R  H19  H  HCR6  0   0.245   2.7669  -1.7405   0.9802
 30R  H20  H  HCH3  0   0.262   0.4396   0.6589   3.2084
 30R  H21  H  HCH3  0   0.254   0.1449   2.2958   2.6342
 30R  H22  H  HCH3  0   0.242  -1.1614   1.1227   2.6070
 30R  H23  H  HOH1  0   0.480  -0.4670   4.4182  -0.8399

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
 30R  C21  C20  aromatic  1.391  0.020  1.391
 30R  C21  C22  aromatic  1.388  0.020  1.388
 30R  C20  C19  aromatic  1.387  0.020  1.387
 30R  C3   C22  single    1.506  0.020  1.506
 30R  C3   N5   single    1.454  0.020  1.454
 30R  O8   S7   double    1.452  0.020  1.452
 30R  O9   S7   double    1.455  0.020  1.455
 30R  C22  C23  aromatic  1.396  0.020  1.396
 30R  C28  C1   single    1.523  0.020  1.523
 30R  S7   N6   single    1.654  0.020  1.654
 30R  S7   C10  single    1.767  0.020  1.767
 30R  C19  C18  single    1.506  0.020  1.506
 30R  C19  C24  aromatic  1.395  0.020  1.395
 30R  C1   N6   single    1.464  0.020  1.464
 30R  C1   C2   single    1.531  0.020  1.531
 30R  N6   C18  single    1.465  0.020  1.465
 30R  C23  C24  aromatic  1.383  0.020  1.383
 30R  C10  C11  aromatic  1.389  0.020  1.389
 30R  C10  C15  aromatic  1.384  0.020  1.384
 30R  C2   N4   single    1.342  0.020  1.342
 30R  C2   O3   double    1.214  0.020  1.214
 30R  N4   O5   single    1.359  0.020  1.359
 30R  C11  C12  aromatic  1.387  0.020  1.387
 30R  C15  C14  aromatic  1.385  0.020  1.385
 30R  C12  C17  single    1.498  0.020  1.498
 30R  C12  C13  aromatic  1.390  0.020  1.390
 30R  C14  C13  aromatic  1.379  0.020  1.379
 30R  C13  F16  single    1.340  0.020  1.340
 30R  C1   H1   single    0.970  0.020  1.090
 30R  C3   H2   single    0.970  0.020  1.090
 30R  C3   H3   single    0.970  0.020  1.090
 30R  N4   H4   single    0.860  0.020  1.020
 30R  N5   H5   single    0.890  0.020  1.040
 30R  N5   H6   single    0.890  0.020  1.040
 30R  C11  H8   single    0.930  0.020  1.080
 30R  C14  H9   single    0.930  0.020  1.080
 30R  C15  H10  single    0.930  0.020  1.080
 30R  C17  H11  single    0.970  0.020  1.090
 30R  C17  H12  single    0.970  0.020  1.090
 30R  C17  H13  single    0.970  0.020  1.090
 30R  C18  H14  single    0.970  0.020  1.090
 30R  C18  H15  single    0.970  0.020  1.090
 30R  C20  H16  single    0.930  0.020  1.080
 30R  C21  H17  single    0.930  0.020  1.080
 30R  C23  H18  single    0.930  0.020  1.080
 30R  C24  H19  single    0.930  0.020  1.080
 30R  C28  H20  single    0.970  0.020  1.090
 30R  C28  H21  single    0.970  0.020  1.090
 30R  C28  H22  single    0.970  0.020  1.090
 30R  O5   H23  single    0.850  0.020  0.980

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
 30R  H1   C1   N6   104.52  3.000
 30R  H1   C1   C28  105.92  3.000
 30R  N6   C1   C28  118.25  3.000
 30R  H1   C1   C2   109.26  3.000
 30R  N6   C1   C2   109.97  3.000
 30R  C28  C1   C2   108.54  3.000
 30R  N4   C2   O3   124.47  3.000
 30R  O3   C2   C1   122.79  3.000
 30R  N4   C2   C1   112.70  3.000
 30R  H3   C3   H2   106.01  3.000
 30R  H3   C3   C22  108.83  3.000
 30R  H2   C3   C22  108.71  3.000
 30R  H3   C3   N5   107.73  3.000
 30R  H2   C3   N5   114.07  3.000
 30R  C22  C3   N5   111.25  3.000
 30R  H4   N4   O5   115.29  3.000
 30R  H4   N4   C2   123.40  3.000
 30R  O5   N4   C2   120.58  3.000
 30R  H6   N5   H5   106.06  3.000
 30R  H6   N5   C3   109.33  3.000
 30R  H5   N5   C3   109.29  3.000
 30R  S7   C10  C15  120.03  3.000
 30R  C15  C10  C11  121.36  3.000
 30R  S7   C10  C11  118.61  3.000
 30R  H8   C11  C12  118.52  3.000
 30R  H8   C11  C10  120.79  3.000
 30R  C12  C11  C10  120.69  3.000
 30R  C17  C12  C13  121.27  3.000
 30R  C13  C12  C11  116.63  3.000
 30R  C17  C12  C11  122.10  3.000
 30R  F16  C13  C14  118.43  3.000
 30R  F16  C13  C12  117.97  3.000
 30R  C14  C13  C12  123.59  3.000
 30R  H9   C14  C15  120.88  3.000
 30R  H9   C14  C13  120.30  3.000
 30R  C15  C14  C13  118.82  3.000
 30R  H10  C15  C14  119.68  3.000
 30R  H10  C15  C10  121.42  3.000
 30R  C14  C15  C10  118.90  3.000
 30R  H13  C17  H12  107.80  3.000
 30R  H13  C17  H11  107.86  3.000
 30R  H12  C17  H11  107.33  3.000
 30R  H13  C17  C12  110.57  3.000
 30R  H12  C17  C12  111.50  3.000
 30R  H11  C17  C12  111.59  3.000
 30R  H15  C18  H14  106.24  3.000
 30R  H15  C18  N6   109.09  3.000
 30R  H14  C18  N6   110.99  3.000
 30R  H15  C18  C19  109.14  3.000
 30R  H14  C18  C19  110.08  3.000
 30R  N6   C18  C19  111.15  3.000
 30R  C24  C19  C20  118.73  3.000
 30R  C24  C19  C18  120.48  3.000
 30R  C20  C19  C18  120.79  3.000
 30R  H16  C20  C21  119.58  3.000
 30R  H16  C20  C19  119.86  3.000
 30R  C21  C20  C19  120.56  3.000
 30R  H17  C21  C22  119.60  3.000
 30R  H17  C21  C20  119.48  3.000
 30R  C22  C21  C20  120.92  3.000
 30R  C23  C22  C21  118.32  3.000
 30R  C23  C22  C3   120.63  3.000
 30R  C21  C22  C3   121.05  3.000
 30R  H18  C23  C24  119.75  3.000
 30R  H18  C23  C22  119.38  3.000
 30R  C24  C23  C22  120.87  3.000
 30R  H19  C24  C23  119.80  3.000
 30R  H19  C24  C19  119.60  3.000
 30R  C23  C24  C19  120.60  3.000
 30R  H22  C28  H21  107.53  3.000
 30R  H22  C28  H20  109.25  3.000
 30R  H21  C28  H20  107.92  3.000
 30R  H22  C28  C1   113.25  3.000
 30R  H21  C28  C1   107.19  3.000
 30R  H20  C28  C1   111.47  3.000
 30R  S7   N6   C18  118.73  3.000
 30R  C18  N6   C1   113.29  3.000
 30R  S7   N6   C1   124.51  3.000
 30R  H23  O5   N4   106.47  3.000
 30R  O9   S7   O8   118.40  3.000
 30R  O9   S7   N6   105.94  3.000
 30R  O8   S7   N6   108.52  3.000
 30R  N6   S7   C10  108.33  3.000
 30R  O9   S7   C10  107.45  3.000
 30R  O8   S7   C10  107.85  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
 30R  CONST_01  C13  C12  C11  C10     0.00   0.0  0
 30R  CONST_02  C13  C14  C15  C10     0.00   0.0  0
 30R  CONST_03  C14  C15  C10  C11     0.00   0.0  0
 30R  CONST_04  C14  C13  C12  C11     0.00   0.0  0
 30R  CONST_05  C15  C10  C11  C12     0.00   0.0  0
 30R  CONST_06  C15  C14  C13  C12     0.00   0.0  0
 30R  CONST_07  C22  C21  C20  C19     0.00   0.0  0
 30R  CONST_08  C22  C23  C24  C19     0.00   0.0  0
 30R  CONST_09  C23  C22  C21  C20     0.00   0.0  0
 30R  CONST_10  C23  C24  C19  C20     0.00   0.0  0
 30R  CONST_11  C24  C19  C20  C21     0.00   0.0  0
 30R  CONST_12  C24  C23  C22  C21     0.00   0.0  0
 30R  CONST_13  C20  C21  C22  C3    180.00   0.0  0
 30R  CONST_14  C24  C23  C22  C3    180.00   0.0  0
 30R  CONST_15  C17  C12  C11  C10   180.00   0.0  0
 30R  CONST_16  F16  C13  C12  C11   180.00   0.0  0
 30R  CONST_17  S7   C10  C11  C12   180.00   0.0  0
 30R  CONST_18  S7   C10  C15  C14   180.00   0.0  0
 30R  CONST_19  C17  C12  C13  C14   180.00   0.0  0
 30R  CONST_20  F16  C13  C14  C15   180.00   0.0  0
 30R  CONST_21  C21  C20  C19  C18   180.00   0.0  0
 30R  CONST_22  C23  C24  C19  C18   180.00   0.0  0
 30R  CONST_23  H9   C14  C15  C10   180.00   0.0  0
 30R  CONST_24  H10  C15  C10  C11   180.00   0.0  0
 30R  CONST_25  H8   C11  C12  C13   180.00   0.0  0
 30R  CONST_26  H17  C21  C20  C19   180.00   0.0  0
 30R  CONST_27  H18  C23  C24  C19   180.00   0.0  0
 30R  CONST_28  H19  C24  C19  C20   180.00   0.0  0
 30R  CONST_29  H16  C20  C21  C22   180.00   0.0  0
 30R  CONST_30  O5   N4   C2   C1    180.00   0.0  0
 30R  CONST_31  O5   N4   C2   O3      0.00   0.0  0
 30R  CONST_32  H4   N4   C2   C1      0.00   0.0  0
 30R  Var_01    C21  C22  C3   N5    128.94  30.0  2
 30R  Var_02    O8   S7   C10  C11  -168.26  30.0  2
 30R  Var_03    N6   C18  C19  C20  -127.06  30.0  2
 30R  Var_04    H11  C17  C12  C11   118.16  30.0  2
 30R  Var_05    C10  S7   N6   C1     68.58  30.0  3
 30R  Var_06    C19  C18  N6   C1     64.44  30.0  3
 30R  Var_07    H5   N5   C3   C22   174.68  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
 30R  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
 30R  plan-1  C10  0.020
 30R  plan-1  C11  0.020
 30R  plan-1  C12  0.020
 30R  plan-1  C13  0.020
 30R  plan-1  C14  0.020
 30R  plan-1  C15  0.020
 30R  plan-1  C17  0.020
 30R  plan-1  S7   0.020
 30R  plan-1  F16  0.020
 30R  plan-1  H8   0.020
 30R  plan-1  H9   0.020
 30R  plan-1  H10  0.020
 30R  plan-2  C3   0.020
 30R  plan-2  C18  0.020
 30R  plan-2  C19  0.020
 30R  plan-2  C20  0.020
 30R  plan-2  C21  0.020
 30R  plan-2  C22  0.020
 30R  plan-2  C23  0.020
 30R  plan-2  C24  0.020
 30R  plan-2  H16  0.020
 30R  plan-2  H17  0.020
 30R  plan-2  H18  0.020
 30R  plan-2  H19  0.020
 30R  plan-3  C1   0.020
 30R  plan-3  C2   0.020
 30R  plan-3  O3   0.020
 30R  plan-3  N4   0.020
 30R  plan-3  O5   0.020
 30R  plan-3  H4   0.020

