# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May 15 10:02:09 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  27  13  .  2021-08-13  2021-08-13  
;
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  OH1   0  -0.586  -0.6533  -2.8325   0.7428
 LU0  C14  C  C     0   0.568  -0.1527  -2.0253  -0.1780
 LU0  O16  O  O     0  -0.437   0.4799  -2.3964  -1.1331
 LU0  C13  C  CH1   0  -0.232  -0.5333  -0.5758   0.0796
 LU0  C12  C  CH2   0  -0.419  -1.9701  -0.3411  -0.4081
 LU0  C1   C  CH1   0  -0.227  -2.4657   1.0966  -0.2523
 LU0  C3   C  CH3   0  -0.652  -3.8927   1.1978  -0.7818
 LU0  C2   C  CH3   0  -0.671  -2.3842   1.5837   1.1896
 LU0  N17  N  NC1   0  -0.731   0.3754   0.3333  -0.5857
 LU0  S18  S  S     0   1.498   1.7610   0.7972   0.1548
 LU0  O21  O  OS    0  -0.659   2.5070   1.5373  -0.8463
 LU0  O20  O  OS    0  -0.667   1.4298   1.4443   1.4102
 LU0  N19  N  NC2   0  -0.892   2.4827  -0.6248   0.5871
 LU0  H1   H  HOH1  0   0.487  -0.4558  -3.7564   0.5251
 LU0  H2   H  HCH1  0   0.301  -0.4889  -0.3860   1.1538
 LU0  H3   H  HCH2  0   0.246  -2.0397  -0.6330  -1.4613
 LU0  H4   H  HCH2  0   0.249  -2.6305  -1.0146   0.1454
 LU0  H5   H  HCH1  0   0.228  -1.8316   1.7421  -0.8668
 LU0  H6   H  HCH3  0   0.215  -4.5776   0.5809  -0.1953
 LU0  H7   H  HCH3  0   0.229  -4.2535   2.2267  -0.7357
 LU0  H8   H  HCH3  0   0.226  -3.9584   0.8706  -1.8211
 LU0  H9   H  HCH3  0   0.230  -1.3558   1.6318   1.5498
 LU0  H10  H  HCH3  0   0.232  -2.8029   2.5872   1.2813
 LU0  H11  H  HCH3  0   0.216  -2.9457   0.9286   1.8604
 LU0  H12  H  HNC1  0   0.415   0.4828   0.1959  -1.5848
 LU0  H13  H  HNC2  0   0.412   2.8792  -1.1236  -0.2021
 LU0  H14  H  HNC2  0   0.420   3.1827  -0.4913   1.3098

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  double  1.204  0.020  1.204
 LU0  O21  S18  double  1.451  0.020  1.451
 LU0  C14  O15  single  1.323  0.020  1.323
 LU0  C14  C13  single  1.521  0.020  1.521
 LU0  S18  N19  single  1.652  0.020  1.652
 LU0  S18  N17  single  1.638  0.020  1.638
 LU0  S18  O20  double  1.451  0.020  1.451
 LU0  C13  N17  single  1.447  0.020  1.447
 LU0  C13  C12  single  1.535  0.020  1.535
 LU0  C2   C1   single  1.524  0.020  1.524
 LU0  C1   C12  single  1.529  0.020  1.529
 LU0  C1   C3   single  1.525  0.020  1.525
 LU0  O15  H1   single  0.850  0.020  0.980
 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  H1   O15  C14  110.37  3.000
 LU0  C13  C14  O16  124.03  3.000
 LU0  C13  C14  O15  111.65  3.000
 LU0  O16  C14  O15  124.25  3.000
 LU0  H2   C13  N17  108.52  3.000
 LU0  H2   C13  C12  108.91  3.000
 LU0  N17  C13  C12  110.21  3.000
 LU0  H2   C13  C14  108.80  3.000
 LU0  C12  C13  C14  109.03  3.000
 LU0  N17  C13  C14  111.32  3.000
 LU0  H4   C12  H3   106.51  3.000
 LU0  H4   C12  C1   109.38  3.000
 LU0  H3   C12  C1   109.15  3.000
 LU0  H4   C12  C13  108.07  3.000
 LU0  H3   C12  C13  108.92  3.000
 LU0  C1   C12  C13  114.51  3.000
 LU0  H5   C1   C2   108.18  3.000
 LU0  H5   C1   C3   107.95  3.000
 LU0  C2   C1   C3   110.93  3.000
 LU0  H5   C1   C12  108.05  3.000
 LU0  C3   C1   C12  109.29  3.000
 LU0  C2   C1   C12  112.31  3.000
 LU0  H8   C3   H7   107.64  3.000
 LU0  H8   C3   H6   107.71  3.000
 LU0  H7   C3   H6   107.61  3.000
 LU0  H8   C3   C1   111.52  3.000
 LU0  H7   C3   C1   110.93  3.000
 LU0  H6   C3   C1   111.26  3.000
 LU0  H11  C2   H10  107.62  3.000
 LU0  H11  C2   H9   107.95  3.000
 LU0  H10  C2   H9   107.06  3.000
 LU0  H11  C2   C1   111.20  3.000
 LU0  H10  C2   C1   110.66  3.000
 LU0  H9   C2   C1   112.14  3.000
 LU0  H12  N17  S18  113.21  3.000
 LU0  H12  N17  C13  115.74  3.000
 LU0  S18  N17  C13  120.08  3.000
 LU0  N19  S18  O20  104.90  3.000
 LU0  O20  S18  O21  119.13  3.000
 LU0  N19  S18  O21  113.26  3.000
 LU0  O20  S18  N17  108.93  3.000
 LU0  N19  S18  N17  104.12  3.000
 LU0  O21  S18  N17  105.51  3.000
 LU0  H14  N19  H13  110.44  3.000
 LU0  H14  N19  S18  111.98  3.000
 LU0  H13  N19  S18  112.98  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  CONST_01  H1   O15  C14  O16    0.00   0.0  0
 LU0  Var_01    O21  S18  N17  C13  172.17  30.0  1
 LU0  Var_02    C2   C1   C12  C13  -56.95  30.0  1
 LU0  Var_03    H9   C2   C1   C12   64.15  30.0  3
 LU0  Var_04    H6   C3   C1   C12   63.47  30.0  3
 LU0  Var_05    H13  N19  S18  N17   73.36  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
 LU0  plan-1  H1   0.020

