# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 14:44:18 2020
#   Inital geometry file: a 47 line input string
#   Ligand name: (2S)-2-amino-3-methylbutan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@H](N)CO
#
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
 VOL  VOL  (2S)-2-amino-3-methylbutan-1-ol  L-peptide  20  7  .  2022-08-11  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT (side chain)
;

data_comp_VOL
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
 VOL  N    N  NH2   0  -0.792  -1.2637  -0.9216  -0.3091
 VOL  CA   C  CH1   0  -0.113  -0.3812   0.2329  -0.2240
 VOL  CB   C  CH1   0  -0.239   0.3690   0.4038   1.1143
 VOL  CG1  C  CH3   0  -0.664  -0.6092   0.5545   2.2753
 VOL  CG2  C  CH3   0  -0.671   1.3629  -0.7190   1.4016
 VOL  CH2  C  CH2   0  -0.136   0.5906   0.2245  -1.3941
 VOL  OH   O  OH1   0  -0.672  -0.1181   0.4006  -2.6000
 VOL  HN1  H  HNH2  0   0.335  -0.7347  -1.7769  -0.1809
 VOL  HN2  H  HNH2  0   0.346  -1.9436  -0.8955   0.4401
 VOL  HA   H  HCH1  0   0.222  -1.0122   1.1237  -0.3380
 VOL  HB   H  HCH1  0   0.214   0.9330   1.3411   1.0362
 VOL  HG1  H  HCH3  0   0.231  -0.0829   0.8079   3.1966
 VOL  HG2  H  HCH3  0   0.225  -1.3409   1.3427   2.0858
 VOL  HG3  H  HCH3  0   0.211  -1.1576  -0.3715   2.4647
 VOL  H21  H  HCH3  0   0.211   0.8661  -1.6909   1.4514
 VOL  H22  H  HCH3  0   0.230   2.1488  -0.7863   0.6483
 VOL  H23  H  HCH3  0   0.232   1.8507  -0.5617   2.3650
 VOL  HH1  H  HCH2  0   0.187   1.1497  -0.7218  -1.4001
 VOL  HH2  H  HCH2  0   0.194   1.3274   1.0247  -1.2421
 VOL  HH   H  HOH1  0   0.450   0.5144   0.3587  -3.3223

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
 VOL  N    CA   single  1.458  0.019  1.458
 VOL  N    HN1  single  0.890  0.020  1.040
 VOL  N    HN2  single  0.890  0.020  1.040
 VOL  CA   CB   single  1.521  0.033  1.521
 VOL  CA   CH2  single  1.521  0.020  1.521
 VOL  CA   HA   single  0.970  0.020  0.970
 VOL  CB   CG1  single  1.526  0.020  1.526
 VOL  CB   CG2  single  1.527  0.020  1.527
 VOL  CB   HB   single  0.970  0.020  1.090
 VOL  CG1  HG1  single  0.970  0.020  1.090
 VOL  CG1  HG2  single  0.970  0.020  1.090
 VOL  CG1  HG3  single  0.970  0.020  1.090
 VOL  CG2  H21  single  0.970  0.020  1.090
 VOL  CG2  H22  single  0.970  0.020  1.090
 VOL  CG2  H23  single  0.970  0.020  1.090
 VOL  CH2  OH   single  1.410  0.020  1.410
 VOL  CH2  HH1  single  0.970  0.020  1.090
 VOL  CH2  HH2  single  0.970  0.020  1.090
 VOL  OH   HH   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
 VOL  HN2  N    HN1  106.18  3.000
 VOL  HN2  N    CA   110.09  3.000
 VOL  HN1  N    CA   110.20  3.000
 VOL  HA   CA   CH2  106.97  3.000
 VOL  HA   CA   CB   109.00  3.000
 VOL  CH2  CA   CB   110.91  3.000
 VOL  HA   CA   N    110.00  3.000
 VOL  CH2  CA   N    109.76  3.000
 VOL  CB   CA   N    110.40  1.500
 VOL  HB   CB   CG2  107.89  3.000
 VOL  HB   CB   CG1  107.43  3.000
 VOL  CG2  CB   CG1  110.30  3.000
 VOL  HB   CB   CA   106.43  3.000
 VOL  CG2  CB   CA   113.46  3.000
 VOL  CG1  CB   CA   111.04  3.000
 VOL  HG3  CG1  HG2  107.78  3.000
 VOL  HG3  CG1  HG1  107.01  3.000
 VOL  HG2  CG1  HG1  107.59  3.000
 VOL  HG3  CG1  CB   111.71  3.000
 VOL  HG2  CG1  CB   111.65  3.000
 VOL  HG1  CG1  CB   110.87  3.000
 VOL  H23  CG2  H22  107.25  3.000
 VOL  H23  CG2  H21  106.93  3.000
 VOL  H22  CG2  H21  107.71  3.000
 VOL  H23  CG2  CB   110.56  3.000
 VOL  H22  CG2  CB   112.61  3.000
 VOL  H21  CG2  CB   111.51  3.000
 VOL  HH2  CH2  HH1  106.66  3.000
 VOL  HH2  CH2  OH   111.38  3.000
 VOL  HH1  CH2  OH   111.01  3.000
 VOL  HH2  CH2  CA   108.56  3.000
 VOL  HH1  CH2  CA   109.51  3.000
 VOL  OH   CH2  CA   109.65  3.000
 VOL  HH   OH   CH2  107.86  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
 VOL  Var_01  HG1  CG1  CB  CA  -172.41  30.0  3
 VOL  Var_02  H21  CG2  CB  CA   -60.06  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
 VOL  chir_01  CA  N  CB  CH2  negativ

