# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 19:57:13 2022
#   Inital geometry file: a 50 line input string
#   Ligand name: (4R)-4-methyl-L-proline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H]1CN[C@@H](C1)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
 MP8  MP8  '(4R)-4-methyl-L-proline  '  L-peptide  19  9  .  2012-08-28  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MP8
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
 MP8  C    C  C      0   0.402  -1.3852   0.3035  1.5201
 MP8  N    N  NH1    0  -0.577  -1.9306  -0.1328  3.9458
 MP8  O    O  O      0  -0.597  -0.8536   1.3645  1.8986
 MP8  CA   C  CH1    0  -0.255  -2.0948  -0.5875  2.5663
 MP8  CB   C  CH2    0  -0.424  -3.6154  -0.5817  2.3514
 MP8  CD   C  CH2    0  -0.281  -2.9813   0.8634  4.1781
 MP8  CE   C  CH3    0  -0.663  -5.4760   0.6562  3.6050
 MP8  CG   C  CH1    0  -0.259  -4.0536   0.6966  3.0705
 MP8  OXT  O  OC    -1  -0.622  -1.4249  -0.1360  0.3507
 MP8  H2   H  HNH1   0   0.332  -2.1234  -0.9258  4.5449
 MP8  HA   H  HCH1   0   0.223  -1.6867  -1.5990  2.4737
 MP8  HB   H  HCH2   0   0.219  -3.9171  -0.6089  1.3039
 MP8  HBA  H  HCH2   0   0.209  -4.0587  -1.4553  2.8425
 MP8  HD   H  HCH2   0   0.210  -3.4106   0.7242  5.1734
 MP8  HDA  H  HCH2   0   0.206  -2.5654   1.8728  4.1527
 MP8  HE   H  HCH3   0   0.221  -5.7396   1.5857  4.1135
 MP8  HEA  H  HCH3   0   0.221  -6.2028   0.5051  2.8048
 MP8  HEB  H  HCH3   0   0.211  -5.5983  -0.1589  4.3225
 MP8  HG   H  HCH1   0   0.223  -3.9710   1.5346  2.3714

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
 MP8  C   O    deloc   1.231  0.020  1.231
 MP8  C   CA   single  1.525  0.021  1.525
 MP8  C   OXT  deloc   1.250  0.020  1.250
 MP8  N   CA   single  1.466  0.015  1.466
 MP8  N   CD   single  1.473  0.014  1.473
 MP8  N   H2   single  0.890  0.020  1.040
 MP8  CA  CB   single  1.530  0.020  1.530
 MP8  CA  HA   single  0.970  0.020  0.970
 MP8  CB  CG   single  1.531  0.020  1.531
 MP8  CB  HB   single  0.970  0.020  1.090
 MP8  CB  HBA  single  0.970  0.020  1.090
 MP8  CD  CG   single  1.551  0.020  1.551
 MP8  CD  HD   single  0.970  0.020  1.090
 MP8  CD  HDA  single  0.970  0.020  1.090
 MP8  CE  CG   single  1.520  0.020  1.520
 MP8  CE  HE   single  0.970  0.020  1.090
 MP8  CE  HEA  single  0.970  0.020  1.090
 MP8  CE  HEB  single  0.970  0.020  1.090
 MP8  CG  HG   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
 MP8  OXT  C   CA   114.56  3.000
 MP8  OXT  C   O    126.68  3.000
 MP8  CA   C   O    119.00  3.000
 MP8  H2   N   CD   107.57  3.000
 MP8  H2   N   CA   107.06  3.000
 MP8  CD   N   CA   106.28  3.000
 MP8  HA   CA  CB   109.00  3.000
 MP8  HA   CA  N    110.00  3.000
 MP8  CB   CA  N    103.00  1.100
 MP8  HA   CA  C    109.00  3.000
 MP8  CB   CA  C    110.10  1.900
 MP8  N    CA  C    112.10  2.500
 MP8  HBA  CB  HB   107.38  3.000
 MP8  HBA  CB  CG   109.84  3.000
 MP8  HB   CB  CG   113.13  3.000
 MP8  HBA  CB  CA   109.57  3.000
 MP8  HB   CB  CA   114.10  3.000
 MP8  CG   CB  CA   102.76  3.000
 MP8  HDA  CD  HD   106.77  3.000
 MP8  HDA  CD  CG   110.25  3.000
 MP8  HD   CD  CG   111.42  3.000
 MP8  HDA  CD  N    110.57  3.000
 MP8  HD   CD  N    109.83  3.000
 MP8  CG   CD  N    103.20  1.500
 MP8  HEB  CE  HEA  107.67  3.000
 MP8  HEB  CE  HE   107.60  3.000
 MP8  HEA  CE  HE   107.37  3.000
 MP8  HEB  CE  CG   110.81  3.000
 MP8  HEA  CE  CG   111.65  3.000
 MP8  HE   CE  CG   111.53  3.000
 MP8  HG   CG  CE   108.40  3.000
 MP8  HG   CG  CD   108.77  3.000
 MP8  CE   CG  CD   113.50  3.000
 MP8  HG   CG  CB   108.52  3.000
 MP8  CE   CG  CB   114.26  3.000
 MP8  CD   CG  CB   103.14  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
 MP8  Var_01  CG  CD  N  CA  17.22  30.0  1

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
 MP8  chir_01  CA  C   N   CB  negativ
 MP8  chir_02  CG  CE  CD  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
 MP8  plan-1  C    0.020
 MP8  plan-1  O    0.020
 MP8  plan-1  CA   0.020
 MP8  plan-1  OXT  0.020

