# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 01:52:57 2020
#   Inital geometry file: a 68 line input string
#   Ligand name: (2~{S})-4-methyl-2-(sulfamoylamino)pentanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](N[S](N)(=O)=O)C(O)=O
#
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
 LU0  LU0  '(2~{S})-4-methyl-2-(sulfamoylamino)pentanoic acid'  ligand  26  13  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LU0
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
 LU0  O15  O  OC    -1  -0.589  -1.0521  -2.8824   0.5814
 LU0  C14  C  C      0   0.456  -0.1885  -2.0796   0.1942
 LU0  O16  O  O      0  -0.601   0.9601  -2.3697  -0.2105
 LU0  C13  C  CH1    0  -0.223  -0.5901  -0.5853   0.2620
 LU0  C12  C  CH2    0  -0.425  -1.9527  -0.3341  -0.3838
 LU0  C1   C  CH1    0  -0.214  -2.4580   1.1074  -0.2972
 LU0  C3   C  CH3    0  -0.652  -3.8488   1.2017  -0.9172
 LU0  C2   C  CH3    0  -0.665  -2.4649   1.6339   1.1336
 LU0  N17  N  NC1    0  -0.754   0.3659   0.3492  -0.3254
 LU0  S18  S  S      0   1.483   1.7823   0.7359   0.3812
 LU0  O21  O  OS     0  -0.684   2.1957   2.0601  -0.0557
 LU0  O20  O  OS     0  -0.681   1.6085   0.5429   1.8166
 LU0  N19  N  NC2    0  -0.929   2.8345  -0.3309  -0.3017
 LU0  H2   H  HCH1   0   0.266  -0.6741  -0.3358   1.3218
 LU0  H3   H  HCH2   0   0.224  -1.9174  -0.6367  -1.4371
 LU0  H4   H  HCH2   0   0.231  -2.6721  -0.9970   0.1011
 LU0  H5   H  HCH1   0   0.216  -1.7875   1.7432  -0.8836
 LU0  H6   H  HCH3   0   0.211  -4.5735   0.6071  -0.3554
 LU0  H7   H  HCH3   0   0.223  -4.2064   2.2329  -0.9286
 LU0  H8   H  HCH3   0   0.222  -3.8506   0.8392  -1.9470
 LU0  H9   H  HCH3   0   0.225  -1.4569   1.7107   1.5449
 LU0  H10  H  HCH3   0   0.226  -2.9078   2.6306   1.1773
 LU0  H11  H  HCH3   0   0.212  -3.0469   0.9835   1.7918
 LU0  H12  H  HNC1   0   0.405   0.4117   0.3493  -1.3377
 LU0  H13  H  HNC2   0   0.419   2.4107  -1.2678  -0.2580
 LU0  H14  H  HNC2   0   0.397   3.7617  -0.2866   0.1081

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
 LU0  O16  C14  deloc   1.252  0.020  1.252
 LU0  O21  S18  double  1.454  0.020  1.454
 LU0  C14  O15  deloc   1.241  0.020  1.241
 LU0  C14  C13  single  1.549  0.020  1.549
 LU0  S18  N19  single  1.647  0.020  1.647
 LU0  S18  N17  single  1.629  0.020  1.629
 LU0  S18  O20  double  1.459  0.020  1.459
 LU0  C13  N17  single  1.460  0.020  1.460
 LU0  C13  C12  single  1.529  0.020  1.529
 LU0  C2   C1   single  1.525  0.020  1.525
 LU0  C1   C12  single  1.530  0.020  1.530
 LU0  C1   C3   single  1.526  0.020  1.526
 LU0  C13  H2   single  0.970  0.020  1.090
 LU0  C12  H3   single  0.970  0.020  1.090
 LU0  C12  H4   single  0.970  0.020  1.090
 LU0  C1   H5   single  0.970  0.020  1.090
 LU0  C3   H6   single  0.970  0.020  1.090
 LU0  C3   H7   single  0.970  0.020  1.090
 LU0  C3   H8   single  0.970  0.020  1.090
 LU0  C2   H9   single  0.970  0.020  1.090
 LU0  C2   H10  single  0.970  0.020  1.090
 LU0  C2   H11  single  0.970  0.020  1.090
 LU0  N17  H12  single  0.890  0.020  1.040
 LU0  N19  H13  single  0.890  0.020  1.040
 LU0  N19  H14  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
 LU0  C13  C14  O16  118.40  3.000
 LU0  C13  C14  O15  115.47  3.000
 LU0  O16  C14  O15  126.11  3.000
 LU0  H2   C13  N17  107.14  3.000
 LU0  H2   C13  C12  107.69  3.000
 LU0  N17  C13  C12  107.97  3.000
 LU0  H2   C13  C14  106.43  3.000
 LU0  C12  C13  C14  111.78  3.000
 LU0  N17  C13  C14  115.47  3.000
 LU0  H4   C12  H3   106.28  3.000
 LU0  H4   C12  C1   109.23  3.000
 LU0  H3   C12  C1   108.97  3.000
 LU0  H4   C12  C13  107.46  3.000
 LU0  H3   C12  C13  109.37  3.000
 LU0  C1   C12  C13  115.17  3.000
 LU0  H5   C1   C2   107.76  3.000
 LU0  H5   C1   C3   107.75  3.000
 LU0  C2   C1   C3   110.85  3.000
 LU0  H5   C1   C12  108.34  3.000
 LU0  C3   C1   C12  109.65  3.000
 LU0  C2   C1   C12  112.33  3.000
 LU0  H8   C3   H7   107.66  3.000
 LU0  H8   C3   H6   107.64  3.000
 LU0  H7   C3   H6   107.59  3.000
 LU0  H8   C3   C1   111.36  3.000
 LU0  H7   C3   C1   111.18  3.000
 LU0  H6   C3   C1   111.22  3.000
 LU0  H11  C2   H10  107.65  3.000
 LU0  H11  C2   H9   107.86  3.000
 LU0  H10  C2   H9   107.19  3.000
 LU0  H11  C2   C1   111.22  3.000
 LU0  H10  C2   C1   110.78  3.000
 LU0  H9   C2   C1   111.94  3.000
 LU0  H12  N17  S18  113.20  3.000
 LU0  H12  N17  C13  115.57  3.000
 LU0  S18  N17  C13  123.13  3.000
 LU0  N19  S18  O20  113.49  3.000
 LU0  O20  S18  O21  116.74  3.000
 LU0  N19  S18  O21  106.47  3.000
 LU0  O20  S18  N17  106.97  3.000
 LU0  N19  S18  N17  102.82  3.000
 LU0  O21  S18  N17  109.44  3.000
 LU0  H14  N19  H13  113.51  3.000
 LU0  H14  N19  S18  112.84  3.000
 LU0  H13  N19  S18  107.99  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
 LU0  Var_01  O21  S18  N17  C13  -153.66  30.0  1
 LU0  Var_02  C2   C1   C12  C13   -53.56  30.0  2
 LU0  Var_03  H9   C2   C1   C12    65.23  30.0  3
 LU0  Var_04  H6   C3   C1   C12    63.89  30.0  3
 LU0  Var_05  H13  N19  S18  N17   -47.70  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
 LU0  chir_01  C13  C14  N17  C12  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
 LU0  plan-1  O15  0.020
 LU0  plan-1  C14  0.020
 LU0  plan-1  O16  0.020
 LU0  plan-1  C13  0.020

