# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 20:28:43 2020
#   Inital geometry file: a 74 line input string
#   Ligand name: 3-(3,4-dimethoxyphenyl)propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(CCC(O)=O)cc1OC
#
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
 MPP  MPP  '3-(3,4-dimethoxyphenyl)propanoic acid'  ligand  28  15  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_MPP
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
 MPP  CA    C  CH2    0  -0.576   0.1135  -0.4483  -2.7178
 MPP  C     C  C      0   0.413  -0.0318  -0.2714  -4.2398
 MPP  OT1   O  O      0  -0.607   0.0398   0.8839  -4.7028
 MPP  OT2   O  OC    -1  -0.631  -0.2140  -1.3206  -4.8929
 MPP  CB    C  CH2    0  -0.497   0.3492   0.8327  -1.9225
 MPP  CG    C  CR6    0   0.133   0.4303   0.5707  -0.4435
 MPP  CD1   C  CR16   0  -0.436  -0.7413   0.3388   0.2885
 MPP  CD2   C  CR16   0  -0.340   1.6403   0.5068   0.2218
 MPP  CE1   C  CR6    0   0.323  -0.7040   0.0490   1.6412
 MPP  OEA   O  O2     0  -0.467  -1.7855  -0.1841   2.4110
 MPP  CEA   C  CH3    0  -0.436  -3.0583  -0.1522   1.8009
 MPP  CE2   C  CR16   0  -0.369   1.6973   0.2160   1.5863
 MPP  CZ    C  CR6    0   0.287   0.5387  -0.0154   2.3056
 MPP  OZA   O  O2     0  -0.467   0.4840  -0.3024   3.6234
 MPP  CZA   C  CH3    0  -0.434   1.7035  -0.4049   4.3265
 MPP  HA1   H  HCH2   0   0.227   0.9327  -1.1507  -2.5283
 MPP  HA2   H  HCH2   0   0.227  -0.7849  -0.9525  -2.3447
 MPP  HB1   H  HCH2   0   0.225  -0.4556   1.5427  -2.1275
 MPP  HB2   H  HCH2   0   0.226   1.2728   1.3081  -2.2595
 MPP  HD1   H  HCR6   0   0.269  -1.6909   0.3964  -0.2299
 MPP  HD2   H  HCR6   0   0.241   2.5641   0.6865  -0.3148
 MPP  HEA1  H  HCH3   0   0.258  -3.7817  -0.3643   2.5845
 MPP  HEA2  H  HCH3   0   0.226  -3.2831   0.8275   1.3704
 MPP  HEA3  H  HCH3   0   0.226  -3.1575  -0.9090   1.0178
 MPP  HE2   H  HCR6   0   0.275   2.6638   0.1762   2.0713
 MPP  HZA1  H  HCH3   0   0.257   1.4497  -0.6502   5.3550
 MPP  HZA2  H  HCH3   0   0.224   2.3429  -1.1955   3.9237
 MPP  HZA3  H  HCH3   0   0.224   2.2628   0.5351   4.3180

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
 MPP  CA   C     single    1.539  0.020  1.539
 MPP  CA   CB    single    1.526  0.020  1.526
 MPP  CA   HA1   single    0.970  0.020  1.090
 MPP  CA   HA2   single    0.970  0.020  1.090
 MPP  C    OT1   deloc     1.247  0.020  1.247
 MPP  C    OT2   deloc     1.249  0.020  1.249
 MPP  CB   CG    single    1.504  0.020  1.504
 MPP  CB   HB1   single    0.970  0.020  1.090
 MPP  CB   HB2   single    0.970  0.020  1.090
 MPP  CG   CD1   aromatic  1.401  0.020  1.401
 MPP  CG   CD2   aromatic  1.382  0.020  1.382
 MPP  CD1  CE1   aromatic  1.384  0.020  1.384
 MPP  CD1  HD1   single    0.930  0.020  1.080
 MPP  CD2  CE2   aromatic  1.396  0.020  1.396
 MPP  CD2  HD2   single    0.930  0.020  1.080
 MPP  CE1  OEA   single    1.348  0.020  1.348
 MPP  CE1  CZ    aromatic  1.411  0.020  1.411
 MPP  OEA  CEA   single    1.412  0.020  1.412
 MPP  CEA  HEA1  single    0.970  0.020  1.090
 MPP  CEA  HEA2  single    0.970  0.020  1.090
 MPP  CEA  HEA3  single    0.970  0.020  1.090
 MPP  CE2  CZ    aromatic  1.383  0.020  1.383
 MPP  CE2  HE2   single    0.930  0.020  1.080
 MPP  CZ   OZA   single    1.350  0.020  1.350
 MPP  OZA  CZA   single    1.411  0.020  1.411
 MPP  CZA  HZA1  single    0.970  0.020  1.090
 MPP  CZA  HZA2  single    0.970  0.020  1.090
 MPP  CZA  HZA3  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
 MPP  HA2   CA   HA1   105.02  3.000
 MPP  HA2   CA   CB    109.60  3.000
 MPP  HA1   CA   CB    109.42  3.000
 MPP  HA2   CA   C     108.19  3.000
 MPP  HA1   CA   C     108.38  3.000
 MPP  CB    CA   C     115.69  3.000
 MPP  OT2   C    OT1   126.34  3.000
 MPP  OT2   C    CA    115.74  3.000
 MPP  OT1   C    CA    117.93  3.000
 MPP  HB2   CB   HB1   106.40  3.000
 MPP  HB2   CB   CG    109.49  3.000
 MPP  HB1   CB   CG    109.72  3.000
 MPP  HB2   CB   CA    109.58  3.000
 MPP  HB1   CB   CA    109.50  3.000
 MPP  CG    CB   CA    111.99  3.000
 MPP  CD2   CG   CD1   118.23  3.000
 MPP  CD2   CG   CB    121.90  3.000
 MPP  CD1   CG   CB    119.84  3.000
 MPP  HD1   CD1  CE1   120.16  3.000
 MPP  HD1   CD1  CG    118.31  3.000
 MPP  CE1   CD1  CG    121.53  3.000
 MPP  HD2   CD2  CE2   118.93  3.000
 MPP  HD2   CD2  CG    120.03  3.000
 MPP  CE2   CD2  CG    121.04  3.000
 MPP  CZ    CE1  OEA   115.47  3.000
 MPP  CZ    CE1  CD1   119.58  3.000
 MPP  OEA   CE1  CD1   124.95  3.000
 MPP  CEA   OEA  CE1   118.20  3.000
 MPP  HEA3  CEA  HEA2  108.64  3.000
 MPP  HEA3  CEA  HEA1  108.70  3.000
 MPP  HEA2  CEA  HEA1  108.77  3.000
 MPP  HEA3  CEA  OEA   112.06  3.000
 MPP  HEA2  CEA  OEA   112.07  3.000
 MPP  HEA1  CEA  OEA   106.49  3.000
 MPP  HE2   CE2  CZ    120.59  3.000
 MPP  HE2   CE2  CD2   118.82  3.000
 MPP  CZ    CE2  CD2   120.59  3.000
 MPP  OZA   CZ   CE2   125.26  3.000
 MPP  OZA   CZ   CE1   115.71  3.000
 MPP  CE2   CZ   CE1   119.03  3.000
 MPP  CZA   OZA  CZ    117.82  3.000
 MPP  HZA3  CZA  HZA2  108.63  3.000
 MPP  HZA3  CZA  HZA1  108.69  3.000
 MPP  HZA2  CZA  HZA1  108.76  3.000
 MPP  HZA3  CZA  OZA   112.06  3.000
 MPP  HZA2  CZA  OZA   111.98  3.000
 MPP  HZA1  CZA  OZA   106.61  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
 MPP  CONST_01  CZ    CE1  CD1  CG      0.00   0.0  0
 MPP  CONST_02  CZ    CE2  CD2  CG      0.00   0.0  0
 MPP  CONST_03  CE2   CD2  CG   CD1     0.00   0.0  0
 MPP  CONST_04  CE2   CZ   CE1  CD1     0.00   0.0  0
 MPP  CONST_05  CE1   CD1  CG   CD2     0.00   0.0  0
 MPP  CONST_06  CE1   CZ   CE2  CD2     0.00   0.0  0
 MPP  CONST_07  CE1   CD1  CG   CB    180.00   0.0  0
 MPP  CONST_08  CE2   CD2  CG   CB    180.00   0.0  0
 MPP  CONST_09  OEA   CE1  CD1  CG    180.00   0.0  0
 MPP  CONST_10  OZA   CZ   CE1  CD1   180.00   0.0  0
 MPP  CONST_11  OZA   CZ   CE2  CD2   180.00   0.0  0
 MPP  CONST_12  CE2   CZ   CE1  OEA   180.00   0.0  0
 MPP  CONST_13  HE2   CE2  CD2  CG    180.00   0.0  0
 MPP  CONST_14  HD2   CD2  CG   CD1   180.00   0.0  0
 MPP  CONST_15  HD1   CD1  CG   CD2   180.00   0.0  0
 MPP  Var_01    CD1   CG   CB   CA    -76.91  30.0  2
 MPP  Var_02    CZ    CE1  OEA  CEA  -179.15  30.0  2
 MPP  Var_03    CG    CB   CA   C     177.99  30.0  3
 MPP  Var_04    HEA1  CEA  OEA  CE1   179.90  30.0  3
 MPP  Var_05    HZA1  CZA  OZA  CZ   -179.32  30.0  3
 MPP  Var_06    CB    CA   C    OT1    -0.64  30.0  3

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
 MPP  plan-1  CB   0.020
 MPP  plan-1  CG   0.020
 MPP  plan-1  CD1  0.020
 MPP  plan-1  CD2  0.020
 MPP  plan-1  CE1  0.020
 MPP  plan-1  OEA  0.020
 MPP  plan-1  CE2  0.020
 MPP  plan-1  CZ   0.020
 MPP  plan-1  OZA  0.020
 MPP  plan-1  HD1  0.020
 MPP  plan-1  HD2  0.020
 MPP  plan-1  HE2  0.020
 MPP  plan-2  CA   0.020
 MPP  plan-2  C    0.020
 MPP  plan-2  OT1  0.020
 MPP  plan-2  OT2  0.020

