# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May 22 18:33:11 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  34  16  .  2022-07-22  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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  -0.419  -2.6830  -0.2017   1.4973
 PLW  C     C  C     0   0.577  -2.5048   0.7792   0.8274
 PLW  C1    C  CH1   0  -0.261  -1.5362   0.8508  -0.3452
 PLW  C2    C  CH3   0  -0.654  -2.1649   1.4022  -1.6203
 PLW  N     N  NR5   0  -0.321  -0.9582  -0.4588  -0.5523
 PLW  C4    C  CR5   0   0.390   0.2023  -0.9610  -0.0809
 PLW  C3    C  CR15  0  -0.248   0.1795  -2.2608  -0.5244
 PLW  N2    N  N     0  -0.290  -0.9638  -2.4647  -1.2088
 PLW  N1    N  N     0  -0.099  -1.6484  -1.3770  -1.2158
 PLW  C5    C  CH1   0  -0.178   1.2375  -0.2266   0.7262
 PLW  N3    N  NH2   0  -0.773   1.6868  -0.9977   1.8721
 PLW  C6    C  CH1   0  -0.219   2.4344   0.1902  -0.1533
 PLW  C7    C  CH3   0  -0.686   1.9753   0.9664  -1.3847
 PLW  C8    C  CH2   0  -0.411   3.4439   0.9986   0.6662
 PLW  C9    C  CH3   0  -0.673   4.7338   1.3152  -0.0799
 PLW  OXT   O  OH1   0  -0.583  -3.0986   1.9430   1.0218
 PLW  H1    H  HCH1  0   0.317  -0.7276   1.5231  -0.0499
 PLW  HXT   H  HOH1  0   0.491  -3.6945   1.8949   1.7851
 PLW  H21C  H  HCH3  0   0.255  -3.0416   0.8335  -1.9216
 PLW  H22C  H  HCH3  0   0.261  -2.4553   2.4392  -1.4724
 PLW  H23C  H  HCH3  0   0.258  -1.4363   1.3721  -2.4287
 PLW  H3    H  HCR5  0   0.273   0.9135  -3.0386  -0.3893
 PLW  H5    H  HCH1  0   0.250   0.7902   0.6929   1.1199
 PLW  H31N  H  HNH2  0   0.355   0.8924  -1.3005   2.4216
 PLW  H32N  H  HNH2  0   0.346   2.1619  -1.8392   1.5679
 PLW  H6    H  HCH1  0   0.222   2.9271  -0.7315  -0.4930
 PLW  H71C  H  HCH3  0   0.250   2.8229   1.2486  -2.0084
 PLW  H72C  H  HCH3  0   0.240   1.3007   0.3886  -2.0171
 PLW  H73C  H  HCH3  0   0.219   1.4658   1.8907  -1.0976
 PLW  H81C  H  HCH2  0   0.210   2.9677   1.9304   0.9911
 PLW  H82C  H  HCH2  0   0.233   3.6852   0.4473   1.5756
 PLW  H91C  H  HCH3  0   0.217   5.1954   0.4066  -0.4725
 PLW  H92C  H  HCH3  0   0.221   4.5740   1.9931  -0.9187
 PLW  H93C  H  HCH3  0   0.230   5.4563   1.7896   0.5851

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     double    1.231  0.020  1.231
 PLW  C    C1    single    1.523  0.020  1.523
 PLW  C    OXT   single    1.321  0.020  1.321
 PLW  C1   C2    single    1.525  0.020  1.525
 PLW  C1   N     single    1.446  0.020  1.446
 PLW  N    C4    aromatic  1.350  0.020  1.350
 PLW  N    N1    aromatic  1.327  0.020  1.327
 PLW  C4   C3    aromatic  1.374  0.020  1.374
 PLW  C4   C5    single    1.504  0.020  1.504
 PLW  C3   N2    aromatic  1.348  0.020  1.348
 PLW  N2   N1    aromatic  1.285  0.020  1.285
 PLW  C5   N3    single    1.452  0.020  1.452
 PLW  C5   C6    single    1.543  0.020  1.543
 PLW  C6   C7    single    1.526  0.020  1.526
 PLW  C6   C8    single    1.531  0.020  1.531
 PLW  C8   C9    single    1.523  0.020  1.523
 PLW  C1   H1    single    0.970  0.020  1.090
 PLW  OXT  HXT   single    0.850  0.020  0.980
 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    110.97  3.000
 PLW  OXT   C    O     124.80  3.000
 PLW  C1    C    O     124.22  3.000
 PLW  H1    C1   N     107.47  3.000
 PLW  H1    C1   C2    107.99  3.000
 PLW  N     C1   C2    111.87  3.000
 PLW  H1    C1   C     106.96  3.000
 PLW  N     C1   C     108.78  3.000
 PLW  C2    C1   C     113.50  3.000
 PLW  H23C  C2   H22C  107.83  3.000
 PLW  H23C  C2   H21C  108.62  3.000
 PLW  H22C  C2   H21C  108.73  3.000
 PLW  H23C  C2   C1    109.57  3.000
 PLW  H22C  C2   C1    109.96  3.000
 PLW  H21C  C2   C1    112.02  3.000
 PLW  N1    N    C4    111.38  3.000
 PLW  N1    N    C1    119.37  3.000
 PLW  C4    N    C1    129.09  3.000
 PLW  C5    C4   C3    130.30  3.000
 PLW  C5    C4   N     126.69  3.000
 PLW  C3    C4   N     103.01  3.000
 PLW  H3    C3   N2    122.14  3.000
 PLW  H3    C3   C4    129.12  3.000
 PLW  N2    C3   C4    108.74  3.000
 PLW  N1    N2   C3    109.06  3.000
 PLW  N2    N1   N     107.81  3.000
 PLW  H5    C5   C6    107.15  3.000
 PLW  H5    C5   N3    106.76  3.000
 PLW  C6    C5   N3    110.68  3.000
 PLW  H5    C5   C4    108.76  3.000
 PLW  C6    C5   C4    111.09  3.000
 PLW  N3    C5   C4    112.15  3.000
 PLW  H32N  N3   H31N  106.41  3.000
 PLW  H32N  N3   C5    110.44  3.000
 PLW  H31N  N3   C5    110.14  3.000
 PLW  H6    C6   C8    108.22  3.000
 PLW  H6    C6   C7    108.18  3.000
 PLW  C8    C6   C7    111.20  3.000
 PLW  H6    C6   C5    107.31  3.000
 PLW  C8    C6   C5    110.43  3.000
 PLW  C7    C6   C5    111.35  3.000
 PLW  H73C  C7   H72C  108.16  3.000
 PLW  H73C  C7   H71C  107.09  3.000
 PLW  H72C  C7   H71C  106.65  3.000
 PLW  H73C  C7   C6    110.98  3.000
 PLW  H72C  C7   C6    112.61  3.000
 PLW  H71C  C7   C6    111.08  3.000
 PLW  H82C  C8   H81C  106.19  3.000
 PLW  H82C  C8   C9    109.04  3.000
 PLW  H81C  C8   C9    109.66  3.000
 PLW  H82C  C8   C6    108.99  3.000
 PLW  H81C  C8   C6    108.73  3.000
 PLW  C9    C8   C6    113.94  3.000
 PLW  H93C  C9   H92C  107.20  3.000
 PLW  H93C  C9   H91C  107.52  3.000
 PLW  H92C  C9   H91C  107.62  3.000
 PLW  H93C  C9   C8    110.65  3.000
 PLW  H92C  C9   C8    112.46  3.000
 PLW  H91C  C9   C8    111.16  3.000
 PLW  HXT   OXT  C     110.39  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  CONST_11  HXT   OXT  C   O     0.00   0.0  0
 PLW  Var_01    H91C  C9   C8  C6  -54.13  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
 PLW  plan-2  HXT  0.020

