# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 18:08:12 2020
#   Inital geometry file: a 48 line input string
#   Ligand name: (4S)-4-aminopentanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](N)CCC(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
 0W6  0W6  '(4S)-4-aminopentanoic acid'  L-peptide  19  8  .  2022-03-09  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_0W6
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
 0W6  N14  N  NH2   0  -0.786   2.1392   1.2823   0.5123
 0W6  C15  C  CH1   0  -0.099   1.9209   0.1096  -0.3276
 0W6  C16  C  CH3   0  -0.660   3.0118  -0.9511  -0.1967
 0W6  C17  C  CH2   0  -0.408   0.5499  -0.4916  -0.0256
 0W6  C18  C  CH2   0  -0.574  -0.5856   0.4758  -0.3114
 0W6  C19  C  C     0   0.547  -1.9458  -0.0689   0.0172
 0W6  O20  O  O     0  -0.448  -2.1647  -1.1124   0.5819
 0W6  H10  H  HNH2  0   0.333   2.2425   0.9842   1.4764
 0W6  H11  H  HCH1  0   0.217   1.9142   0.4621  -1.3653
 0W6  H12  H  HCH3  0   0.213   3.0443  -1.3521   0.8195
 0W6  H13  H  HCH3  0   0.218   2.8435  -1.7867  -0.8785
 0W6  H14  H  HCH3  0   0.226   3.9940  -0.5316  -0.4210
 0W6  H15  H  HCH2  0   0.229   0.4233  -1.3967  -0.6247
 0W6  H16  H  HCH2  0   0.221   0.5243  -0.8090   1.0217
 0W6  H17  H  HCH2  0   0.281  -0.4436   1.4030   0.2515
 0W6  H18  H  HCH2  0   0.268  -0.5790   0.7728  -1.3646
 0W6  OXT  O  OH1   0  -0.599  -2.9162   0.7499  -0.3834
 0W6  HXT  H  HOH1  0   0.477  -3.7791   0.3780  -0.1482
 0W6  H2   H  HNH2  0   0.344   3.0217   1.7140   0.2656

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
 0W6  C17  C18  single  1.519  0.020  1.519
 0W6  C17  C15  single  1.527  0.020  1.527
 0W6  C16  C15  single  1.527  0.020  1.527
 0W6  O20  C19  double  1.207  0.020  1.207
 0W6  C18  C19  single  1.502  0.020  1.502
 0W6  C15  N14  single  1.459  0.020  1.459
 0W6  N14  H10  single  0.890  0.020  1.040
 0W6  C15  H11  single  0.970  0.020  1.090
 0W6  C16  H12  single  0.970  0.020  1.090
 0W6  C16  H13  single  0.970  0.020  1.090
 0W6  C16  H14  single  0.970  0.020  1.090
 0W6  C17  H15  single  0.970  0.020  1.090
 0W6  C17  H16  single  0.970  0.020  1.090
 0W6  C18  H17  single  0.970  0.020  1.090
 0W6  C18  H18  single  0.970  0.020  1.090
 0W6  C19  OXT  single  1.331  0.020  1.331
 0W6  OXT  HXT  single  0.850  0.020  0.980
 0W6  N14  H2   single  0.890  0.020  1.040

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
 0W6  H2   N14  H10  105.54  3.000
 0W6  H2   N14  C15  109.44  3.000
 0W6  H10  N14  C15  109.04  3.000
 0W6  H11  C15  C17  107.96  3.000
 0W6  H11  C15  C16  107.99  3.000
 0W6  C17  C15  C16  110.54  3.000
 0W6  H11  C15  N14  106.71  3.000
 0W6  C16  C15  N14  113.71  3.000
 0W6  C17  C15  N14  109.69  3.000
 0W6  H14  C16  H13  107.74  3.000
 0W6  H14  C16  H12  107.78  3.000
 0W6  H13  C16  H12  107.72  3.000
 0W6  H14  C16  C15  111.00  3.000
 0W6  H13  C16  C15  111.59  3.000
 0W6  H12  C16  C15  110.84  3.000
 0W6  H16  C17  H15  106.36  3.000
 0W6  H16  C17  C18  110.32  3.000
 0W6  H15  C17  C18  109.74  3.000
 0W6  H16  C17  C15  108.93  3.000
 0W6  H15  C17  C15  108.77  3.000
 0W6  C18  C17  C15  112.53  3.000
 0W6  H18  C18  H17  105.33  3.000
 0W6  H18  C18  C19  108.34  3.000
 0W6  H17  C18  C19  108.20  3.000
 0W6  H18  C18  C17  110.45  3.000
 0W6  H17  C18  C17  110.24  3.000
 0W6  C19  C18  C17  113.89  3.000
 0W6  OXT  C19  O20  122.72  3.000
 0W6  OXT  C19  C18  111.80  3.000
 0W6  O20  C19  C18  125.49  3.000
 0W6  HXT  OXT  C19  109.89  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
 0W6  CONST_01  HXT  OXT  C19  C18   180.00   0.0  0
 0W6  Var_01    C19  C18  C17  C15  -178.12  30.0  3
 0W6  Var_02    O20  C19  C18  C17     7.34  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
 0W6  chir_01  C15  C17  C16  N14  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
 0W6  plan-1  C18  0.020
 0W6  plan-1  C19  0.020
 0W6  plan-1  O20  0.020
 0W6  plan-1  OXT  0.020
 0W6  plan-1  HXT  0.020

