# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 16:59:32 2022
#   Inital geometry file: a 59 line input string
#   Ligand name: 3-(propanoylamino)-L-alanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)NC[C@H](N)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
 23P  23P  3-(propanoylamino)-L-alanine  L-peptide  22  11  .  2019-03-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_23P
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
 23P  N    N  NH2    0  -0.823  -68.2407  67.4839  -14.0830
 23P  CA   C  CH1    0  -0.184  -67.5499  68.6140  -14.6769
 23P  CB   C  CH2    0  -0.292  -66.5547  69.1542  -13.6425
 23P  NG   N  NH1    0  -0.593  -65.9115  70.3644  -14.0929
 23P  CD   C  C      0   0.511  -65.6075  71.4163  -13.3269
 23P  CE   C  CH2    0  -0.537  -64.9886  72.5840  -14.0730
 23P  CZ   C  CH3    0  -0.699  -63.8336  73.2270  -13.3192
 23P  C    C  C      0   0.384  -66.8678  68.2166  -16.0125
 23P  O    O  O      0  -0.620  -66.0419  69.0396  -16.4769
 23P  OE   O  O      0  -0.620  -65.8188  71.4659  -12.1185
 23P  O1   O  OC    -1  -0.665  -67.2138  67.1484  -16.5411
 23P  H1   H  HNH2   0   0.343  -69.0144  67.8073  -13.5176
 23P  H2   H  HNH2   0   0.342  -68.6271  66.9142  -14.8232
 23P  H4   H  HCH1   0   0.253  -68.2335  69.4431  -14.9289
 23P  H5   H  HCH2   0   0.252  -67.0833  69.3586  -12.7108
 23P  H6   H  HCH2   0   0.282  -65.8144  68.3761  -13.4255
 23P  H7   H  HNH1   0   0.411  -65.6919  70.3480  -15.0841
 23P  H8   H  HCH2   0   0.271  -64.6642  72.2763  -15.0691
 23P  H9   H  HCH2   0   0.265  -65.7785  73.3255  -14.2286
 23P  H10  H  HCH3   0   0.241  -63.4451  74.0779  -13.8778
 23P  H11  H  HCH3   0   0.229  -64.1470  73.5879  -12.3407
 23P  H12  H  HCH3   0   0.249  -63.0125  72.5248  -13.1726

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
 23P  O   C    deloc   1.231  0.020  1.231
 23P  C   CA   single  1.525  0.021  1.525
 23P  CA  N    single  1.458  0.019  1.458
 23P  CA  CB   single  1.521  0.033  1.521
 23P  CE  CD   single  1.518  0.020  1.518
 23P  CE  CZ   single  1.522  0.020  1.522
 23P  NG  CD   single  1.336  0.020  1.336
 23P  NG  CB   single  1.443  0.020  1.443
 23P  CD  OE   double  1.228  0.020  1.228
 23P  C   O1   deloc   1.241  0.020  1.241
 23P  N   H1   single  0.890  0.020  1.040
 23P  N   H2   single  0.890  0.020  1.040
 23P  CA  H4   single  0.970  0.020  1.090
 23P  CB  H5   single  0.970  0.020  1.090
 23P  CB  H6   single  0.970  0.020  1.090
 23P  NG  H7   single  0.860  0.020  1.020
 23P  CE  H8   single  0.970  0.020  1.090
 23P  CE  H9   single  0.970  0.020  1.090
 23P  CZ  H10  single  0.970  0.020  1.090
 23P  CZ  H11  single  0.970  0.020  1.090
 23P  CZ  H12  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
 23P  H2   N   H1   107.28  3.000
 23P  H2   N   CA   108.73  3.000
 23P  H1   N   CA   110.11  3.000
 23P  H4   CA  C    105.55  3.000
 23P  H4   CA  CB   106.94  3.000
 23P  C    CA  CB   110.50  1.500
 23P  H4   CA  N    112.55  3.000
 23P  CB   CA  N    110.40  1.500
 23P  C    CA  N    111.00  2.800
 23P  H6   CB  H5   106.94  3.000
 23P  H6   CB  NG   110.87  3.000
 23P  H5   CB  NG   109.00  3.000
 23P  H6   CB  CA   108.78  3.000
 23P  H5   CB  CA   109.13  3.000
 23P  NG   CB  CA   111.98  3.000
 23P  H7   NG  CD   121.54  3.000
 23P  H7   NG  CB   112.81  3.000
 23P  CD   NG  CB   125.65  3.000
 23P  OE   CD  CE   121.53  3.000
 23P  OE   CD  NG   123.84  3.000
 23P  CE   CD  NG   114.62  3.000
 23P  H9   CE  H8   106.00  3.000
 23P  H9   CE  CZ   109.39  3.000
 23P  H8   CE  CZ   110.21  3.000
 23P  H9   CE  CD   107.27  3.000
 23P  H8   CE  CD   110.66  3.000
 23P  CZ   CE  CD   113.02  3.000
 23P  H12  CZ  H11  108.02  3.000
 23P  H12  CZ  H10  107.66  3.000
 23P  H11  CZ  H10  107.72  3.000
 23P  H12  CZ  CE   111.47  3.000
 23P  H11  CZ  CE   111.51  3.000
 23P  H10  CZ  CE   110.29  3.000
 23P  O1   C   O    126.17  3.000
 23P  O1   C   CA   117.69  3.000
 23P  O    C   CA   120.80  1.700

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
 23P  CONST_01  CE   CD  NG  CB   180.00   0.0  0
 23P  CONST_02  OE   CD  NG  CB     0.00   0.0  0
 23P  CONST_03  H7   NG  CD  CE     0.00   0.0  0
 23P  Var_01    CD   NG  CB  CA   141.94  30.0  1
 23P  Var_02    CZ   CE  CD  NG  -138.46  30.0  1
 23P  Var_03    H10  CZ  CE  CD  -178.14  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
 23P  chir_01  CA  C  N  CB  negativ

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
 23P  plan-1  CB  0.020
 23P  plan-1  NG  0.020
 23P  plan-1  CD  0.020
 23P  plan-1  CE  0.020
 23P  plan-1  OE  0.020
 23P  plan-1  H7  0.020
 23P  plan-2  CA  0.020
 23P  plan-2  C   0.020
 23P  plan-2  O   0.020
 23P  plan-2  O1  0.020

