# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 04:00:10 2020
#   Inital geometry file: a 81 line input string
#   Ligand name: (2S)-2-{5-[(1S,2S)-1-amino-2-methylbutyl]-1H-1,2,3-triazol-1-yl}propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](C)[C@H](N)c1cnnn1[C@@H](C)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
 PLW  PLW  '(2S)-2-{5-[(1S,2S)-1-amino-2-methylbutyl]-1H-1,2,3-triazol-1-yl}propanoic acid'  peptide  33  16  .  2022-07-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_PLW
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
 PLW  O     O  O      0  -0.583  -1.8846  -0.2618   1.8234
 PLW  C     C  C      0   0.445  -2.1539   0.7686   1.1835
 PLW  C1    C  CH1    0  -0.253  -1.6641   0.8527  -0.2909
 PLW  C2    C  CH3    0  -0.661  -2.7910   1.1986  -1.2527
 PLW  N     N  NR5    0  -0.304  -0.9766  -0.3651  -0.6928
 PLW  C4    C  CR5    0   0.393   0.2640  -0.7594  -0.3536
 PLW  C3    C  CR15   0  -0.254   0.3679  -2.0073  -0.9231
 PLW  N2    N  N      0  -0.305  -0.7900  -2.2918  -1.5473
 PLW  N1    N  N      0  -0.120  -1.5980  -1.2967  -1.3988
 PLW  C5    C  CH1    0  -0.176   1.2273  -0.0074   0.5208
 PLW  N3    N  NH2    0  -0.784   1.3689  -0.6368   1.8272
 PLW  C6    C  CH1    0  -0.230   2.5876   0.1649  -0.1780
 PLW  C7    C  CH3    0  -0.669   2.4144   0.8932  -1.5077
 PLW  C8    C  CH2    0  -0.405   3.5789   0.8937   0.7317
 PLW  C9    C  CH3    0  -0.672   4.9799   1.0192   0.1464
 PLW  OXT   O  OC    -1  -0.596  -2.7674   1.7743   1.5774
 PLW  H1    H  HCH1   0   0.264  -0.9258   1.6573  -0.3463
 PLW  H21C  H  HCH3   0   0.233  -3.5940   0.4638  -1.2302
 PLW  H22C  H  HCH3   0   0.242  -3.2040   2.1623  -0.9663
 PLW  H23C  H  HCH3   0   0.234  -2.4282   1.2771  -2.2772
 PLW  H3    H  HCR5   0   0.265   1.1998  -2.6934  -0.9113
 PLW  H5    H  HCH1   0   0.243   0.8346   0.9995   0.6969
 PLW  H31N  H  HNH2   0   0.353   0.4442  -0.7325   2.2315
 PLW  H32N  H  HNH2   0   0.336   1.7225  -1.5800   1.7114
 PLW  H6    H  HCH1   0   0.215   2.9907  -0.8364  -0.3845
 PLW  H71C  H  HCH3   0   0.238   3.3567   0.9591  -2.0509
 PLW  H72C  H  HCH3   0   0.237   1.7046   0.3884  -2.1638
 PLW  H73C  H  HCH3   0   0.216   2.0543   1.9135  -1.3486
 PLW  H81C  H  HCH2   0   0.205   3.1836   1.8906   0.9585
 PLW  H82C  H  HCH2   0   0.230   3.6374   0.3681   1.6852
 PLW  H91C  H  HCH3   0   0.216   5.3737   0.0432  -0.1459
 PLW  H92C  H  HCH3   0   0.220   5.0084   1.6623  -0.7336
 PLW  H93C  H  HCH3   0   0.228   5.6671   1.4432   0.8796

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
 PLW  O   C     deloc     1.231  0.020  1.231
 PLW  C   C1    single    1.556  0.020  1.556
 PLW  C   OXT   deloc     1.242  0.020  1.242
 PLW  C1  C2    single    1.521  0.020  1.521
 PLW  C1  N     single    1.455  0.020  1.455
 PLW  N   C4    aromatic  1.345  0.020  1.345
 PLW  N   N1    aromatic  1.324  0.020  1.324
 PLW  C4  C3    aromatic  1.376  0.020  1.376
 PLW  C4  C5    single    1.503  0.020  1.503
 PLW  C3  N2    aromatic  1.346  0.020  1.346
 PLW  N2  N1    aromatic  1.290  0.020  1.290
 PLW  C5  N3    single    1.457  0.020  1.457
 PLW  C5  C6    single    1.539  0.020  1.539
 PLW  C6  C7    single    1.526  0.020  1.526
 PLW  C6  C8    single    1.530  0.020  1.530
 PLW  C8  C9    single    1.524  0.020  1.524
 PLW  C1  H1    single    0.970  0.020  1.090
 PLW  C2  H21C  single    0.970  0.020  1.090
 PLW  C2  H22C  single    0.970  0.020  1.090
 PLW  C2  H23C  single    0.970  0.020  1.090
 PLW  C3  H3    single    0.930  0.020  1.080
 PLW  C5  H5    single    0.970  0.020  1.090
 PLW  N3  H31N  single    0.890  0.020  1.040
 PLW  N3  H32N  single    0.890  0.020  1.040
 PLW  C6  H6    single    0.970  0.020  1.090
 PLW  C7  H71C  single    0.970  0.020  1.090
 PLW  C7  H72C  single    0.970  0.020  1.090
 PLW  C7  H73C  single    0.970  0.020  1.090
 PLW  C8  H81C  single    0.970  0.020  1.090
 PLW  C8  H82C  single    0.970  0.020  1.090
 PLW  C9  H91C  single    0.970  0.020  1.090
 PLW  C9  H92C  single    0.970  0.020  1.090
 PLW  C9  H93C  single    0.970  0.020  1.090

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
 PLW  OXT   C   C1    114.34  3.000
 PLW  OXT   C   O     127.97  3.000
 PLW  C1    C   O     117.69  3.000
 PLW  H1    C1  N     106.43  3.000
 PLW  H1    C1  C2    107.51  3.000
 PLW  N     C1  C2    111.45  3.000
 PLW  H1    C1  C     107.48  3.000
 PLW  N     C1  C     111.42  3.000
 PLW  C2    C1  C     112.22  3.000
 PLW  H23C  C2  H22C  108.08  3.000
 PLW  H23C  C2  H21C  108.28  3.000
 PLW  H22C  C2  H21C  108.22  3.000
 PLW  H23C  C2  C1    111.36  3.000
 PLW  H22C  C2  C1    108.45  3.000
 PLW  H21C  C2  C1    112.33  3.000
 PLW  N1    N   C4    111.17  3.000
 PLW  N1    N   C1    120.96  3.000
 PLW  C4    N   C1    127.69  3.000
 PLW  C5    C4  C3    130.27  3.000
 PLW  C5    C4  N     126.25  3.000
 PLW  C3    C4  N     103.37  3.000
 PLW  H3    C3  N2    122.30  3.000
 PLW  H3    C3  C4    129.11  3.000
 PLW  N2    C3  C4    108.59  3.000
 PLW  N1    N2  C3    108.81  3.000
 PLW  N2    N1  N     108.06  3.000
 PLW  H5    C5  C6    106.69  3.000
 PLW  H5    C5  N3    106.73  3.000
 PLW  C6    C5  N3    111.69  3.000
 PLW  H5    C5  C4    108.90  3.000
 PLW  C6    C5  C4    111.00  3.000
 PLW  N3    C5  C4    111.58  3.000
 PLW  H32N  N3  H31N  106.01  3.000
 PLW  H32N  N3  C5    109.47  3.000
 PLW  H31N  N3  C5    108.04  3.000
 PLW  H6    C6  C8    107.94  3.000
 PLW  H6    C6  C7    108.23  3.000
 PLW  C8    C6  C7    111.36  3.000
 PLW  H6    C6  C5    107.91  3.000
 PLW  C8    C6  C5    110.85  3.000
 PLW  C7    C6  C5    110.41  3.000
 PLW  H73C  C7  H72C  107.77  3.000
 PLW  H73C  C7  H71C  107.51  3.000
 PLW  H72C  C7  H71C  106.92  3.000
 PLW  H73C  C7  C6    110.85  3.000
 PLW  H72C  C7  C6    112.16  3.000
 PLW  H71C  C7  C6    111.41  3.000
 PLW  H82C  C8  H81C  106.07  3.000
 PLW  H82C  C8  C9    109.05  3.000
 PLW  H81C  C8  C9    109.64  3.000
 PLW  H82C  C8  C6    108.97  3.000
 PLW  H81C  C8  C6    108.82  3.000
 PLW  C9    C8  C6    113.99  3.000
 PLW  H93C  C9  H92C  107.27  3.000
 PLW  H93C  C9  H91C  107.46  3.000
 PLW  H92C  C9  H91C  107.56  3.000
 PLW  H93C  C9  C8    110.68  3.000
 PLW  H92C  C9  C8    112.50  3.000
 PLW  H91C  C9  C8    111.14  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
 PLW  CONST_01  N2    C3  C4  N     0.00   0.0  0
 PLW  CONST_02  C3    N2  N1  N     0.00   0.0  0
 PLW  CONST_03  N2    N1  N   C4    0.00   0.0  0
 PLW  CONST_04  N1    N2  C3  C4    0.00   0.0  0
 PLW  CONST_05  N1    N   C4  C3    0.00   0.0  0
 PLW  CONST_06  C3    C4  N   C1  180.00   0.0  0
 PLW  CONST_07  N2    N1  N   C1  180.00   0.0  0
 PLW  CONST_08  C5    C4  C3  N2  180.00   0.0  0
 PLW  CONST_09  C5    C4  N   N1  180.00   0.0  0
 PLW  CONST_10  H3    C3  C4  N   180.00   0.0  0
 PLW  Var_01    H91C  C9  C8  C6  -54.26  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
 PLW  chir_01  C1  C   C2  N   positiv
 PLW  chir_02  C5  N3  C4  C6  positiv
 PLW  chir_03  C6  C5  C7  C8  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
 PLW  plan-1  C1   0.020
 PLW  plan-1  N    0.020
 PLW  plan-1  C4   0.020
 PLW  plan-1  C3   0.020
 PLW  plan-1  N2   0.020
 PLW  plan-1  N1   0.020
 PLW  plan-1  C5   0.020
 PLW  plan-1  H3   0.020
 PLW  plan-2  O    0.020
 PLW  plan-2  C    0.020
 PLW  plan-2  C1   0.020
 PLW  plan-2  OXT  0.020

