# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 12:23:12 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: (2S)-2-methylbutan-1-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](C)CN
#
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
 DCI  DCI  (2S)-2-methylbutan-1-amine  ligand  19  6  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_DCI
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
 DCI  N     N  NH2   0  -0.806   0.1363   0.2495  -2.4545
 DCI  CA    C  CH2   0  -0.264   0.6930  -0.2886  -1.2209
 DCI  CB    C  CH1   0  -0.225  -0.0537   0.1999   0.0188
 DCI  CG1   C  CH2   0  -0.412   0.6784  -0.2704   1.2772
 DCI  CG2   C  CH3   0  -0.671  -1.5105  -0.2528   0.0041
 DCI  CD1   C  CH3   0  -0.666   0.1246   0.2901   2.5806
 DCI  HN1   H  HNH2  0   0.341  -0.7455  -0.2038  -2.6585
 DCI  HN2   H  HNH2  0   0.346   0.7431   0.0022  -3.2256
 DCI  HA1   H  HCH2  0   0.217   1.7326   0.0433  -1.1507
 DCI  HA2   H  HCH2  0   0.181   0.7223  -1.3895  -1.1987
 DCI  HB    H  HCH1  0   0.205  -0.0301   1.2969   0.0022
 DCI  HG11  H  HCH2  0   0.216   1.7326   0.0109   1.1909
 DCI  HG12  H  HCH2  0   0.207   0.6621  -1.3653   1.3151
 DCI  HG21  H  HCH3  0   0.211  -1.5777  -1.3442   0.0018
 DCI  HG22  H  HCH3  0   0.232  -2.0576   0.1083   0.8755
 DCI  HG23  H  HCH3  0   0.226  -2.0426   0.1151  -0.8748
 DCI  HD1   H  HCH3  0   0.227   0.7423  -0.0123   3.4270
 DCI  HD2   H  HCH3  0   0.215   0.1029   1.3818   2.5628
 DCI  HD3   H  HCH3  0   0.220  -0.8895  -0.0570   2.7803

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
 DCI  N    CA    single  1.456  0.020  1.456
 DCI  N    HN1   single  0.890  0.020  1.040
 DCI  N    HN2   single  0.890  0.020  1.040
 DCI  CA   CB    single  1.527  0.020  1.527
 DCI  CA   HA1   single  0.970  0.020  1.090
 DCI  CA   HA2   single  0.970  0.020  1.090
 DCI  CB   CG1   single  1.530  0.020  1.530
 DCI  CB   CG2   single  1.526  0.020  1.526
 DCI  CB   HB    single  0.970  0.020  1.090
 DCI  CG1  CD1   single  1.523  0.020  1.523
 DCI  CG1  HG11  single  0.970  0.020  1.090
 DCI  CG1  HG12  single  0.970  0.020  1.090
 DCI  CG2  HG21  single  0.970  0.020  1.090
 DCI  CG2  HG22  single  0.970  0.020  1.090
 DCI  CG2  HG23  single  0.970  0.020  1.090
 DCI  CD1  HD1   single  0.970  0.020  1.090
 DCI  CD1  HD2   single  0.970  0.020  1.090
 DCI  CD1  HD3   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
 DCI  HN2   N    HN1   105.04  3.000
 DCI  HN2   N    CA    109.01  3.000
 DCI  HN1   N    CA    109.77  3.000
 DCI  HA2   CA   HA1   106.07  3.000
 DCI  HA2   CA   CB    108.43  3.000
 DCI  HA1   CA   CB    108.40  3.000
 DCI  HA2   CA   N     113.36  3.000
 DCI  HA1   CA   N     107.80  3.000
 DCI  CB    CA   N     112.48  3.000
 DCI  HB    CB   CG2   108.48  3.000
 DCI  HB    CB   CG1   108.02  3.000
 DCI  CG2   CB   CG1   111.94  3.000
 DCI  HB    CB   CA    107.27  3.000
 DCI  CG2   CB   CA    111.36  3.000
 DCI  CG1   CB   CA    109.60  3.000
 DCI  HG12  CG1  HG11  105.89  3.000
 DCI  HG12  CG1  CD1   109.43  3.000
 DCI  HG11  CG1  CD1   108.85  3.000
 DCI  HG12  CG1  CB    109.18  3.000
 DCI  HG11  CG1  CB    108.48  3.000
 DCI  CD1   CG1  CB    114.64  3.000
 DCI  HG23  CG2  HG22  106.70  3.000
 DCI  HG23  CG2  HG21  107.75  3.000
 DCI  HG22  CG2  HG21  107.54  3.000
 DCI  HG23  CG2  CB    111.92  3.000
 DCI  HG22  CG2  CB    111.91  3.000
 DCI  HG21  CG2  CB    110.79  3.000
 DCI  HD3   CD1  HD2   107.62  3.000
 DCI  HD3   CD1  HD1   107.24  3.000
 DCI  HD2   CD1  HD1   107.53  3.000
 DCI  HD3   CD1  CG1   112.19  3.000
 DCI  HD2   CD1  CG1   111.17  3.000
 DCI  HD1   CD1  CG1   110.87  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
 DCI  Var_01  HN1  N    CA   CB   -73.40  30.0  3
 DCI  Var_02  HD1  CD1  CG1  CB  -175.00  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
 DCI  chir_01  CB  CA  CG1  CG2  positiv

