# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 18:43:26 2022
#   Inital geometry file: a 68 line input string
#   Ligand name: N-methyl-L-phenylalanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN[C@@H](Cc1ccccc1)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
 MEA  MEA  'N-methyl-L-phenylalanine '  L-peptide  25  13  .  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_MEA
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
 MEA  C1   C  CH3    0  -0.531  19.2199  35.6627  97.0580
 MEA  N    N  NH1    0  -0.578  18.3921  36.8459  97.1936
 MEA  CA   C  CH1    0  -0.232  17.7985  37.3111  95.9492
 MEA  C    C  C      0   0.408  16.7448  36.3386  95.3349
 MEA  O    O  O      0  -0.599  16.5256  36.4322  94.1105
 MEA  CB   C  CH2    0  -0.535  18.8624  37.7476  94.9378
 MEA  CG   C  CR6    0   0.178  19.7833  38.8113  95.4674
 MEA  CD1  C  CR16   0  -0.333  21.1194  38.5457  95.7550
 MEA  CE1  C  CR16   0  -0.237  21.9602  39.5363  96.2491
 MEA  CZ   C  CR16   0  -0.277  21.4757  40.8188  96.4639
 MEA  CE2  C  CR16   0  -0.238  20.1454  41.1015  96.1750
 MEA  CD2  C  CR16   0  -0.309  19.3130  40.1076  95.6812
 MEA  OXT  O  OC    -1  -0.604  16.1635  35.5828  96.1394
 MEA  HC1  H  HCH3   0   0.222  19.4575  35.2799  98.0514
 MEA  HC2  H  HCH3   0   0.190  18.7619  34.8429  96.4906
 MEA  HC3  H  HCH3   0   0.216  20.1698  35.9052  96.5794
 MEA  H    H  HNH1   0   0.333  17.6241  36.6097  97.8080
 MEA  HA   H  HCH1   0   0.229  17.2308  38.2165  96.2116
 MEA  HB1  H  HCH2   0   0.233  19.4467  36.8885  94.5973
 MEA  HB2  H  HCH2   0   0.245  18.3430  38.1246  94.0569
 MEA  HD1  H  HCR6   0   0.240  21.5115  37.5488  95.5886
 MEA  HE1  H  HCR6   0   0.247  22.9954  39.3041  96.4659
 MEA  HZ   H  HCR6   0   0.247  22.1277  41.5927  96.8482
 MEA  HE2  H  HCR6   0   0.246  19.7575  42.1005  96.3305
 MEA  HD2  H  HCR6   0   0.240  18.2789  40.3415  95.4526

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
 MEA  C1   N    single    1.450  0.020  1.450
 MEA  C1   HC1  single    0.970  0.020  1.090
 MEA  C1   HC2  single    0.970  0.020  1.090
 MEA  C1   HC3  single    0.970  0.020  1.090
 MEA  N    CA   single    1.458  0.019  1.458
 MEA  N    H    single    0.860  0.020  0.860
 MEA  CA   C    single    1.525  0.021  1.525
 MEA  CA   CB   single    1.530  0.020  1.530
 MEA  CA   HA   single    0.970  0.020  0.970
 MEA  C    O    deloc     1.231  0.020  1.231
 MEA  C    OXT  deloc     1.248  0.020  1.248
 MEA  CB   CG   single    1.503  0.020  1.503
 MEA  CB   HB1  single    0.970  0.020  1.090
 MEA  CB   HB2  single    0.970  0.020  1.090
 MEA  CG   CD1  aromatic  1.392  0.020  1.392
 MEA  CG   CD2  aromatic  1.395  0.020  1.395
 MEA  CD1  CE1  aromatic  1.390  0.020  1.390
 MEA  CD1  HD1  single    0.930  0.020  1.080
 MEA  CE1  CZ   aromatic  1.388  0.020  1.388
 MEA  CE1  HE1  single    0.930  0.020  1.080
 MEA  CZ   CE2  aromatic  1.390  0.020  1.390
 MEA  CZ   HZ   single    0.930  0.020  1.080
 MEA  CE2  CD2  aromatic  1.387  0.020  1.387
 MEA  CE2  HE2  single    0.930  0.020  1.080
 MEA  CD2  HD2  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
 MEA  HC3  C1   HC2  107.61  3.000
 MEA  HC3  C1   HC1  106.73  3.000
 MEA  HC2  C1   HC1  107.44  3.000
 MEA  HC3  C1   N    110.90  3.000
 MEA  HC2  C1   N    114.81  3.000
 MEA  HC1  C1   N    109.00  3.000
 MEA  H    N    CA   114.00  3.000
 MEA  H    N    C1   107.44  3.000
 MEA  CA   N    C1   114.44  3.000
 MEA  HA   CA   CB   109.00  3.000
 MEA  HA   CA   C    109.00  3.000
 MEA  CB   CA   C    110.10  1.900
 MEA  HA   CA   N    110.00  3.000
 MEA  CB   CA   N    110.50  1.700
 MEA  C    CA   N    111.00  2.800
 MEA  OXT  C    O    126.63  3.000
 MEA  OXT  C    CA   116.01  3.000
 MEA  O    C    CA   120.80  1.700
 MEA  HB2  CB   HB1  105.95  3.000
 MEA  HB2  CB   CG   109.38  3.000
 MEA  HB1  CB   CG   109.78  3.000
 MEA  HB2  CB   CA   107.53  3.000
 MEA  HB1  CB   CA   110.67  3.000
 MEA  CG   CB   CA   113.24  3.000
 MEA  CD2  CG   CD1  117.97  3.000
 MEA  CD2  CG   CB   120.32  3.000
 MEA  CD1  CG   CB   121.71  3.000
 MEA  HD1  CD1  CE1  119.42  3.000
 MEA  HD1  CD1  CG   119.39  3.000
 MEA  CE1  CD1  CG   121.19  3.000
 MEA  HE1  CE1  CZ   120.06  3.000
 MEA  HE1  CE1  CD1  119.77  3.000
 MEA  CZ   CE1  CD1  120.16  3.000
 MEA  HZ   CZ   CE2  120.31  3.000
 MEA  HZ   CZ   CE1  120.36  3.000
 MEA  CE2  CZ   CE1  119.33  3.000
 MEA  HE2  CE2  CD2  119.81  3.000
 MEA  HE2  CE2  CZ   120.03  3.000
 MEA  CD2  CE2  CZ   120.16  3.000
 MEA  HD2  CD2  CE2  119.51  3.000
 MEA  HD2  CD2  CG   119.30  3.000
 MEA  CE2  CD2  CG   121.18  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
 MEA  CONST_01  CZ   CE1  CD1  CG      0.00   0.0  0
 MEA  CONST_02  CZ   CE2  CD2  CG      0.00   0.0  0
 MEA  CONST_03  CE2  CD2  CG   CD1     0.00   0.0  0
 MEA  CONST_04  CE2  CZ   CE1  CD1     0.00   0.0  0
 MEA  CONST_05  CD2  CG   CD1  CE1     0.00   0.0  0
 MEA  CONST_06  CD2  CE2  CZ   CE1     0.00   0.0  0
 MEA  CONST_07  CE1  CD1  CG   CB    180.00   0.0  0
 MEA  CONST_08  CE2  CD2  CG   CB    180.00   0.0  0
 MEA  CONST_09  HE1  CE1  CD1  CG    180.00   0.0  0
 MEA  CONST_10  HE2  CE2  CD2  CG    180.00   0.0  0
 MEA  CONST_11  HD2  CD2  CG   CD1   180.00   0.0  0
 MEA  CONST_12  HZ   CZ   CE1  CD1   180.00   0.0  0
 MEA  CONST_13  HD1  CD1  CE1  CZ    180.00   0.0  0
 MEA  Var_01    CD1  CG   CB   CA    110.09  30.0  2
 MEA  Var_02    HC1  C1   N    CA   -169.08  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
 MEA  chir_01  CA  N  C  CB  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
 MEA  plan-1  CB   0.020
 MEA  plan-1  CG   0.020
 MEA  plan-1  CD1  0.020
 MEA  plan-1  CE1  0.020
 MEA  plan-1  CZ   0.020
 MEA  plan-1  CE2  0.020
 MEA  plan-1  CD2  0.020
 MEA  plan-1  HD1  0.020
 MEA  plan-1  HE1  0.020
 MEA  plan-1  HZ   0.020
 MEA  plan-1  HE2  0.020
 MEA  plan-1  HD2  0.020
 MEA  plan-2  CA   0.020
 MEA  plan-2  C    0.020
 MEA  plan-2  O    0.020
 MEA  plan-2  OXT  0.020

