# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 23:59:59 2022
#   Inital geometry file: a 57 line input string
#   Ligand name: 1-acetyl-L-proline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N1CCC[C@H]1C(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
 N7P  N7P  '1-acetyl-L-proline       '  L-peptide  21  11  .  2017-07-05  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_N7P
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
 N7P  OXT  O  OC    -1  -0.612  20.6400  75.2086  63.5834
 N7P  C    C  C      0   0.412  20.5176  76.4176  63.3029
 N7P  O    O  O      0  -0.594  21.0223  77.3897  63.8922
 N7P  CA   C  CR15   0  -0.196  19.6741  76.6998  62.0339
 N7P  N    N  NR5    0  -0.432  19.3028  78.0957  61.8865
 N7P  C1   C  C      0   0.498  18.3367  78.6498  62.6322
 N7P  O1   O  O      0  -0.517  17.6665  77.9946  63.4256
 N7P  C2   C  CH3    0  -0.791  18.1042  80.1288  62.4291
 N7P  CD   C  CH2    0  -0.256  20.1770  78.8185  60.9724
 N7P  CG   C  CH2    0  -0.480  21.2193  77.7791  60.5635
 N7P  CB   C  CH2    0  -0.465  20.4957  76.4515  60.7660
 N7P  HA   H  HCR5   0   0.237  18.7810  76.0719  62.0533
 N7P  H3   H  HCH3   0   0.258  17.2277  80.4448  62.9896
 N7P  H4   H  HCH3   0   0.258  18.9610  80.7102  62.7754
 N7P  H5   H  HCH3   0   0.254  17.9539  80.3779  61.3776
 N7P  HD2  H  HCH2   0   0.240  20.6354  79.6879  61.4479
 N7P  HD3  H  HCH2   0   0.232  19.6169  79.1774  60.1037
 N7P  HG2  H  HCH2   0   0.236  22.0891  77.8385  61.2184
 N7P  HG3  H  HCH2   0   0.243  21.5646  77.9312  59.5415
 N7P  HB2  H  HCH2   0   0.234  19.8317  76.2492  59.9218
 N7P  HB3  H  HCH2   0   0.241  21.1692  75.6017  60.8677

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
 N7P  CG  CB   single  1.525  0.020  1.525
 N7P  CG  CD   single  1.528  0.020  1.528
 N7P  CB  CA   single  1.530  0.020  1.530
 N7P  CD  N    single  1.473  0.014  1.473
 N7P  N   CA   single  1.466  0.015  1.466
 N7P  N   C1   single  1.340  0.020  1.340
 N7P  CA  C    single  1.525  0.021  1.525
 N7P  C2  C1   single  1.511  0.020  1.511
 N7P  C1  O1   double  1.228  0.020  1.228
 N7P  C   O    deloc   1.231  0.020  1.231
 N7P  C   OXT  deloc   1.247  0.020  1.247
 N7P  CA  HA   single  0.970  0.020  0.970
 N7P  C2  H3   single  0.970  0.020  1.090
 N7P  C2  H4   single  0.970  0.020  1.090
 N7P  C2  H5   single  0.970  0.020  1.090
 N7P  CD  HD2  single  0.970  0.020  1.090
 N7P  CD  HD3  single  0.970  0.020  1.090
 N7P  CG  HG2  single  0.970  0.020  1.090
 N7P  CG  HG3  single  0.970  0.020  1.090
 N7P  CB  HB2  single  0.970  0.020  1.090
 N7P  CB  HB3  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
 N7P  CA   C   O    119.00  3.000
 N7P  O    C   OXT  127.68  3.000
 N7P  CA   C   OXT  114.46  3.000
 N7P  HA   CA  CB   109.00  3.000
 N7P  HA   CA  N    110.00  3.000
 N7P  CB   CA  N    103.00  1.100
 N7P  HA   CA  C    109.00  3.000
 N7P  N    CA  C    112.10  2.500
 N7P  CB   CA  C    110.10  1.900
 N7P  CD   N   C1   125.21  3.000
 N7P  C1   N   CA   121.69  3.000
 N7P  CD   N   CA   112.78  3.000
 N7P  C2   C1  O1   121.68  3.000
 N7P  O1   C1  N    122.16  3.000
 N7P  C2   C1  N    116.16  3.000
 N7P  H5   C2  H4   106.99  3.000
 N7P  H5   C2  H3   108.63  3.000
 N7P  H4   C2  H3   108.32  3.000
 N7P  H5   C2  C1   111.98  3.000
 N7P  H4   C2  C1   110.97  3.000
 N7P  H3   C2  C1   109.83  3.000
 N7P  HD3  CD  HD2  107.43  3.000
 N7P  HD3  CD  CG   111.09  3.000
 N7P  HD2  CD  CG   111.83  3.000
 N7P  HD3  CD  N    110.72  3.000
 N7P  HD2  CD  N    111.95  3.000
 N7P  CG   CD  N    103.20  1.500
 N7P  HG3  CG  HG2  107.64  3.000
 N7P  HG3  CG  CB   113.35  3.000
 N7P  HG2  CG  CB   110.24  3.000
 N7P  HG3  CG  CD   111.87  3.000
 N7P  HG2  CG  CD   110.27  3.000
 N7P  CB   CG  CD   103.47  3.000
 N7P  HB3  CB  HB2  107.66  3.000
 N7P  HB3  CB  CG   113.46  3.000
 N7P  HB2  CB  CG   110.29  3.000
 N7P  HB3  CB  CA   112.40  3.000
 N7P  HB2  CB  CA   110.10  3.000
 N7P  CG   CB  CA   102.91  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
 N7P  CONST_01  C2  C1  N   CA  180.00   0.0  0
 N7P  CONST_02  O1  C1  N   CA    0.00   0.0  0
 N7P  CONST_03  CD  N   C1  O1  180.00   0.0  0
 N7P  CONST_04  CD  N   C1  C2    0.00   0.0  0
 N7P  Var_01    CD  CG  CB  CA  -37.69  30.0  1
 N7P  Var_02    CB  CG  CD  N    25.01  30.0  1
 N7P  Var_03    H3  C2  C1  N   173.21  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
 N7P  chir_01  CA  CB  N  C  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
 N7P  plan-1  CA   0.020
 N7P  plan-1  N    0.020
 N7P  plan-1  C1   0.020
 N7P  plan-1  O1   0.020
 N7P  plan-1  C2   0.020
 N7P  plan-1  CD   0.020
 N7P  plan-2  OXT  0.020
 N7P  plan-2  C    0.020
 N7P  plan-2  O    0.020
 N7P  plan-2  CA   0.020

