# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 12:32:05 2020
#   Inital geometry file: a 53 line input string
#   Ligand name: (2S)-2-amino-4-methylpentan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)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
 DCL  DCL  (2S)-2-amino-4-methylpentan-1-ol  peptide  23  8  .  2022-03-18  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_DCL
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
 DCL  N     N  NH2   0  -0.787   0.9821   0.2809   1.4765
 DCL  CA    C  CH1   0  -0.144   0.7890  -0.1151   0.0881
 DCL  C     C  CH2   0  -0.121   1.9786   0.3311  -0.7464
 DCL  CB    C  CH2   0  -0.409  -0.4970   0.4170  -0.5560
 DCL  CG    C  CH1   0  -0.239  -1.7955   0.0813   0.1793
 DCL  CD1   C  CH3   0  -0.646  -2.9806   0.7166  -0.5415
 DCL  CD2   C  CH3   0  -0.657  -2.0060  -1.4221   0.3327
 DCL  OXT   O  OH1   0  -0.671   3.1566  -0.2859  -0.2822
 DCL  HN1   H  HNH2  0   0.332   0.8777   1.2871   1.5575
 DCL  HN2   H  HNH2  0   0.346   0.2480  -0.1142   2.0507
 DCL  HA    H  HCH1  0   0.223   0.7665  -1.2103   0.0639
 DCL  HC1   H  HCH2  0   0.193   1.7827   0.0784  -1.7966
 DCL  HC2   H  HCH2  0   0.180   2.0526   1.4285  -0.6971
 DCL  HB1   H  HCH2  0   0.213  -0.4163   1.5080  -0.6401
 DCL  HB2   H  HCH2  0   0.207  -0.5689   0.0381  -1.5824
 DCL  HG    H  HCH1  0   0.206  -1.7453   0.5215   1.1816
 DCL  HD11  H  HCH3  0   0.212  -3.0851   0.3157  -1.5528
 DCL  HD12  H  HCH3  0   0.224  -3.9164   0.5256  -0.0132
 DCL  HD13  H  HCH3  0   0.222  -2.8630   1.7985  -0.6267
 DCL  HD21  H  HCH3  0   0.225  -1.2240  -1.8949   0.9293
 DCL  HD22  H  HCH3  0   0.227  -2.9573  -1.6342   0.8237
 DCL  HD23  H  HCH3  0   0.213  -2.0211  -1.9187  -0.6409
 DCL  HXT   H  HOH1  0   0.450   3.8756  -0.0218  -0.8627

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
 DCL  N    CA    single  1.458  0.019  1.458
 DCL  N    HN1   single  0.890  0.020  1.040
 DCL  N    HN2   single  0.890  0.020  1.040
 DCL  CA   C     single  1.525  0.021  1.525
 DCL  CA   CB    single  1.521  0.033  1.521
 DCL  CA   HA    single  0.970  0.020  0.970
 DCL  C    OXT   single  1.409  0.020  1.409
 DCL  C    HC1   single  0.970  0.020  1.090
 DCL  C    HC2   single  0.970  0.020  1.090
 DCL  CB   CG    single  1.529  0.020  1.529
 DCL  CB   HB1   single  0.970  0.020  1.090
 DCL  CB   HB2   single  0.970  0.020  1.090
 DCL  CG   CD1   single  1.526  0.020  1.526
 DCL  CG   CD2   single  1.526  0.020  1.526
 DCL  CG   HG    single  0.970  0.020  1.090
 DCL  CD1  HD11  single  0.970  0.020  1.090
 DCL  CD1  HD12  single  0.970  0.020  1.090
 DCL  CD1  HD13  single  0.970  0.020  1.090
 DCL  CD2  HD21  single  0.970  0.020  1.090
 DCL  CD2  HD22  single  0.970  0.020  1.090
 DCL  CD2  HD23  single  0.970  0.020  1.090
 DCL  OXT  HXT   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
 DCL  HN2   N    HN1   105.49  3.000
 DCL  HN2   N    CA    109.78  3.000
 DCL  HN1   N    CA    109.39  3.000
 DCL  HA    CA   CB    109.00  3.000
 DCL  HA    CA   C     110.00  3.000
 DCL  CB    CA   C     110.50  1.500
 DCL  HA    CA   N     110.00  3.000
 DCL  CB    CA   N     110.40  1.500
 DCL  C     CA   N     111.00  2.800
 DCL  HC2   C    HC1   106.51  3.000
 DCL  HC2   C    OXT   111.45  3.000
 DCL  HC1   C    OXT   111.33  3.000
 DCL  HC2   C    CA    108.70  3.000
 DCL  HC1   C    CA    108.54  3.000
 DCL  OXT   C    CA    120.80  1.700
 DCL  HB2   CB   HB1   106.06  3.000
 DCL  HB2   CB   CG    108.57  3.000
 DCL  HB1   CB   CG    108.52  3.000
 DCL  HB2   CB   CA    109.16  3.000
 DCL  HB1   CB   CA    108.39  3.000
 DCL  CG    CB   CA    115.72  3.000
 DCL  HG    CG   CD2   108.06  3.000
 DCL  HG    CG   CD1   107.48  3.000
 DCL  CD2   CG   CD1   110.52  3.000
 DCL  HG    CG   CB    108.22  3.000
 DCL  CD2   CG   CB    112.44  3.000
 DCL  CD1   CG   CB    109.94  3.000
 DCL  HD13  CD1  HD12  107.68  3.000
 DCL  HD13  CD1  HD11  107.55  3.000
 DCL  HD12  CD1  HD11  107.56  3.000
 DCL  HD13  CD1  CG    111.46  3.000
 DCL  HD12  CD1  CG    111.38  3.000
 DCL  HD11  CD1  CG    111.02  3.000
 DCL  HD23  CD2  HD22  107.48  3.000
 DCL  HD23  CD2  HD21  107.46  3.000
 DCL  HD22  CD2  HD21  107.13  3.000
 DCL  HD23  CD2  CG    111.10  3.000
 DCL  HD22  CD2  CG    110.92  3.000
 DCL  HD21  CD2  CG    112.52  3.000
 DCL  HXT   OXT  C     107.84  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
 DCL  Var_01  CD1   CG   CB  CA  177.82  30.0  3
 DCL  Var_02  HD11  CD1  CG  CB   62.48  30.0  3
 DCL  Var_03  HD21  CD2  CG  CB   62.31  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
 DCL  chir_01  CA  N  C  CB  positiv

