# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 20:55:14 2020
#   Inital geometry file: a 56 line input string
#   Ligand name: 3-cyclobutyl-L-alanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CC1CCC1)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
 2JH  2JH  '3-cyclobutyl-L-alanine   '  L-peptide  23  10  .  2022-08-09  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_2JH
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
 2JH  N    N  NH2   0  -0.786   0.7629   1.7035   0.3654
 2JH  CA   C  CH1   0  -0.219   0.9336   0.2687   0.4575
 2JH  CB   C  CH2   0  -0.439  -0.1444  -0.5800  -0.2431
 2JH  C1   C  C     0   0.546   2.2941  -0.0999  -0.0972
 2JH  O    O  O     0  -0.441   2.9450   0.5943  -0.8367
 2JH  CG   C  C     0  -0.226  -1.5375  -0.3689   0.3176
 2JH  CD1  C  C     0  -0.452  -2.3480   0.9007  -0.0299
 2JH  CD2  C  C     0  -0.433  -2.6824  -1.1997  -0.2964
 2JH  CE   C  C     0  -0.453  -3.6066   0.0214  -0.1363
 2JH  H1   H  HNH2  0   0.343   0.6658   1.9867  -0.6025
 2JH  H2   H  HNH2  0   0.363  -0.0950   1.9712   0.8285
 2JH  H4   H  HCH1  0   0.267   0.9288   0.0016   1.5195
 2JH  H5   H  HCH2  0   0.226  -0.1443  -0.3521  -1.3156
 2JH  H6   H  HCH2  0   0.240   0.1044  -1.6411  -0.1477
 2JH  H8   H  H     0   0.230  -1.5225  -0.5120   1.4037
 2JH  H9   H  H     0   0.227  -2.3605   1.7203   0.6902
 2JH  H10  H  H     0   0.222  -2.0588   1.3015  -1.0046
 2JH  H11  H  H     0   0.220  -2.4863  -1.4145  -1.3497
 2JH  H12  H  H     0   0.228  -2.9613  -2.1292   0.2014
 2JH  H13  H  H     0   0.225  -4.1614  -0.0097   0.8026
 2JH  H14  H  H     0   0.227  -4.3083   0.2355  -0.9427
 2JH  O1   O  OH1   0  -0.595   2.6829  -1.3071   0.2985
 2JH  H3   H  HOH1  0   0.481   3.5323  -1.5337  -0.1093

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
 2JH  N    CA   single  1.458  0.019  1.458
 2JH  CA   C1   single  1.515  0.020  1.515
 2JH  CA   CB   single  1.521  0.033  1.521
 2JH  O    C1   double  1.205  0.020  1.205
 2JH  CB   CG   single  1.517  0.020  1.517
 2JH  CG   CD2  single  1.542  0.020  1.542
 2JH  CG   CD1  single  1.546  0.020  1.546
 2JH  CD2  CE   single  1.540  0.020  1.540
 2JH  CD1  CE   single  1.539  0.020  1.539
 2JH  N    H1   single  0.890  0.020  1.040
 2JH  N    H2   single  0.890  0.020  1.040
 2JH  CA   H4   single  0.970  0.020  1.090
 2JH  CB   H5   single  0.970  0.020  1.090
 2JH  CB   H6   single  0.970  0.020  1.090
 2JH  CG   H8   single  0.970  0.020  1.090
 2JH  CD1  H9   single  0.970  0.020  1.090
 2JH  CD1  H10  single  0.970  0.020  1.090
 2JH  CD2  H11  single  0.970  0.020  1.090
 2JH  CD2  H12  single  0.970  0.020  1.090
 2JH  CE   H13  single  0.970  0.020  1.090
 2JH  CE   H14  single  0.970  0.020  1.090
 2JH  C1   O1   single  1.329  0.020  1.329
 2JH  O1   H3   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
 2JH  H2   N    H1   106.39  3.000
 2JH  H2   N    CA   109.47  3.000
 2JH  H1   N    CA   110.44  3.000
 2JH  H4   CA   C1   107.45  3.000
 2JH  H4   CA   CB   107.67  3.000
 2JH  C1   CA   CB   109.14  3.000
 2JH  H4   CA   N    107.63  3.000
 2JH  CB   CA   N    110.40  1.500
 2JH  C1   CA   N    108.89  3.000
 2JH  H6   CB   H5   106.67  3.000
 2JH  H6   CB   CG   108.16  3.000
 2JH  H5   CB   CG   109.44  3.000
 2JH  H6   CB   CA   109.60  3.000
 2JH  H5   CB   CA   109.29  3.000
 2JH  CG   CB   CA   113.45  3.000
 2JH  O1   C1   O    123.23  3.000
 2JH  O1   C1   CA   112.02  3.000
 2JH  O    C1   CA   124.73  3.000
 2JH  H8   CG   CD2  109.54  3.000
 2JH  H8   CG   CD1  109.72  3.000
 2JH  CD2  CG   CD1   87.92  3.000
 2JH  H8   CG   CB   109.62  3.000
 2JH  CD1  CG   CB   120.85  3.000
 2JH  CD2  CG   CB   117.37  3.000
 2JH  H10  CD1  H9   108.43  3.000
 2JH  H10  CD1  CE   111.37  3.000
 2JH  H9   CD1  CE   117.74  3.000
 2JH  H10  CD1  CG   111.28  3.000
 2JH  H9   CD1  CG   118.33  3.000
 2JH  CE   CD1  CG    88.57  3.000
 2JH  H12  CD2  H11  108.56  3.000
 2JH  H12  CD2  CE   118.35  3.000
 2JH  H11  CD2  CE   111.33  3.000
 2JH  H12  CD2  CG   117.86  3.000
 2JH  H11  CD2  CG   110.88  3.000
 2JH  CE   CD2  CG    88.68  3.000
 2JH  H14  CE   H13  108.35  3.000
 2JH  H14  CE   CD2  117.72  3.000
 2JH  H13  CE   CD2  111.85  3.000
 2JH  H14  CE   CD1  117.73  3.000
 2JH  H13  CE   CD1  111.88  3.000
 2JH  CD2  CE   CD1   88.24  3.000
 2JH  H3   O1   C1   110.10  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
 2JH  CONST_01  H3   O1  C1   CA  180.00   0.0  0
 2JH  Var_01    CD1  CE  CD2  CG   19.29  30.0  1

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
 2JH  chir_01  CA  N   C1   CB   positiv
 2JH  chir_02  CG  CB  CD2  CD1  positiv

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
 2JH  plan-1  CA  0.020
 2JH  plan-1  C1  0.020
 2JH  plan-1  O   0.020
 2JH  plan-1  O1  0.020
 2JH  plan-1  H3  0.020

