# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 17:25:26 2020
#   Inital geometry file: a 56 line input string
#   Ligand name: 1-ethenyl-L-proline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@@H]1CCCN1C=C
#
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
 N80  N80  '1-ethenyl-L-proline      '  L-peptide  20  10  .  2022-07-22  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_N80
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
 N80  O    O  O      0  -0.593  -1.4044   1.3490   0.8341
 N80  C    C  C      0   0.391  -1.6298   0.5677  -0.1058
 N80  CA   C  CH1    0  -0.142  -0.4864  -0.3548  -0.5785
 N80  CB   C  CH2    0  -0.474  -0.6273  -1.7459   0.0529
 N80  CG   C  CH2    0  -0.476   0.7996  -2.2831   0.0648
 N80  CD   C  CH2    0  -0.252   1.6333  -1.0447   0.3752
 N80  N    N  NT     0  -0.454   0.8509   0.0368  -0.1763
 N80  CAD  C  C1     0   0.059   1.3565   1.2781  -0.3452
 N80  CAA  C  C2     0  -0.707   2.5858   1.7083  -0.0007
 N80  OXT  O  OC    -1  -0.617  -2.7096   0.3966  -0.7059
 N80  H1   H  HCH1   0   0.213  -0.5501  -0.4471  -1.6717
 N80  H2   H  HCH2   0   0.228  -0.9950  -1.6532   1.0790
 N80  H3   H  HCH2   0   0.242  -1.3241  -2.3783  -0.4952
 N80  H4   H  HCH2   0   0.243   0.9515  -3.0817   0.7907
 N80  H5   H  HCH2   0   0.231   1.0633  -2.6756  -0.9201
 N80  H6   H  HCH2   0   0.213   1.7869  -0.9179   1.4553
 N80  H7   H  HCH2   0   0.222   2.6277  -1.0865  -0.0819
 N80  H8   H  H      0   0.241   0.6767   1.9743  -0.8229
 N80  H9   H  H      0   0.216   3.3164   1.0814   0.4933
 N80  H10  H  H      0   0.216   2.8682   2.7300  -0.2081

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
 N80  O    C    deloc   1.231  0.020  1.231
 N80  C    CA   single  1.525  0.021  1.525
 N80  CB   CG   single  1.525  0.020  1.525
 N80  CB   CA   single  1.530  0.020  1.530
 N80  CG   CD   single  1.525  0.020  1.525
 N80  CA   N    single  1.466  0.015  1.466
 N80  N    CD   single  1.473  0.014  1.473
 N80  N    CAD  single  1.351  0.020  1.351
 N80  CAD  CAA  double  1.347  0.020  1.347
 N80  C    OXT  deloc   1.247  0.020  1.247
 N80  CA   H1   single  0.970  0.020  1.090
 N80  CB   H2   single  0.970  0.020  1.090
 N80  CB   H3   single  0.970  0.020  1.090
 N80  CG   H4   single  0.970  0.020  1.090
 N80  CG   H5   single  0.970  0.020  1.090
 N80  CD   H6   single  0.970  0.020  1.090
 N80  CD   H7   single  0.970  0.020  1.090
 N80  CAD  H8   single  0.930  0.020  1.080
 N80  CAA  H9   single  0.930  0.020  1.080
 N80  CAA  H10  single  0.930  0.020  1.080

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
 N80  OXT  C    CA   114.33  3.000
 N80  OXT  C    O    127.39  3.000
 N80  CA   C    O    119.00  3.000
 N80  H1   CA   N    110.61  3.000
 N80  H1   CA   CB   109.14  3.000
 N80  N    CA   CB   103.00  1.100
 N80  H1   CA   C    108.17  3.000
 N80  N    CA   C    112.10  2.500
 N80  CB   CA   C    110.10  1.900
 N80  H3   CB   H2   107.83  3.000
 N80  H3   CB   CG   113.47  3.000
 N80  H2   CB   CG   109.70  3.000
 N80  H3   CB   CA   112.22  3.000
 N80  H2   CB   CA   109.88  3.000
 N80  CG   CB   CA   103.69  3.000
 N80  H5   CG   H4   107.67  3.000
 N80  H5   CG   CD   110.08  3.000
 N80  H4   CG   CD   112.54  3.000
 N80  H5   CG   CB   110.21  3.000
 N80  H4   CG   CB   113.19  3.000
 N80  CD   CG   CB   103.13  3.000
 N80  H7   CD   H6   106.72  3.000
 N80  H7   CD   N    111.17  3.000
 N80  H6   CD   N    111.40  3.000
 N80  H7   CD   CG   112.36  3.000
 N80  H6   CD   CG   111.74  3.000
 N80  N    CD   CG   103.20  1.500
 N80  CAD  N    CD   122.21  3.000
 N80  CAD  N    CA   123.96  3.000
 N80  CD   N    CA   113.78  3.000
 N80  H8   CAD  CAA  118.67  3.000
 N80  H8   CAD  N    114.23  3.000
 N80  CAA  CAD  N    127.09  3.000
 N80  H10  CAA  H9   117.34  3.000
 N80  H10  CAA  CAD  119.44  3.000
 N80  H9   CAA  CAD  123.22  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
 N80  Var_01  CD   CG   CB   CA    36.90  30.0  1
 N80  Var_02  N    CD   CG   CB   -29.14  30.0  1
 N80  Var_03  CAA  CAD  N    CA  -179.78  30.0  2
 N80  Var_04  H9   CAA  CAD  N     -1.81   0.0  2

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
 N80  chir_01  CA  C  CB  N  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
 N80  plan-1  O    0.020
 N80  plan-1  C    0.020
 N80  plan-1  CA   0.020
 N80  plan-1  OXT  0.020
 N80  plan-2  N    0.020
 N80  plan-2  CAD  0.020
 N80  plan-2  CAA  0.020
 N80  plan-2  H8   0.020
 N80  plan-2  H9   0.020
 N80  plan-2  H10  0.020

