# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 02:23:06 2020
#   Inital geometry file: a 76 line input string
#   Ligand name: N,O-dimethyl-L-tyrosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN[C@@H](Cc1ccc(OC)cc1)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
 MTJ  MTJ  'N,O-dimethyl-L-tyrosine  '  ligand  29  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_MTJ
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
 MTJ  N     N  NH1    0  -0.588   1.3416   0.4418   1.7823
 MTJ  CN    C  CH3    0  -0.522   1.9011   1.6310   2.3885
 MTJ  CA    C  CH1    0  -0.151  -0.0864   0.3182   1.9792
 MTJ  CB    C  CH2    0  -0.514  -0.6292  -0.8460   1.1340
 MTJ  CG    C  C      0   0.085  -0.4116  -0.6623  -0.3424
 MTJ  CD1   C  C1     0  -0.295   0.6222  -1.3116  -1.0174
 MTJ  CE1   C  C1     0  -0.332   0.8414  -1.1144  -2.3704
 MTJ  CZ    C  C      0   0.362   0.0211  -0.2500  -3.0950
 MTJ  OM    O  O2     0  -0.474   0.3020  -0.1143  -4.4081
 MTJ  CM    C  CH3    0  -0.435  -0.5078   0.7453  -5.1836
 MTJ  CE2   C  C1     0  -0.374  -1.0186   0.4072  -2.4402
 MTJ  CD2   C  C1     0  -0.299  -1.2197   0.1952  -1.0815
 MTJ  C     C  C      0   0.392  -0.4812   0.0559   3.4517
 MTJ  O27   O  O      0  -0.625  -1.6562   0.3618   3.7478
 MTJ  O28   O  OC    -1  -0.597   0.3611  -0.4666   4.2018
 MTJ  HN1   H  HNH1   0   0.339   1.5200   0.4870   0.7861
 MTJ  HN1A  H  HCH3   0   0.220   2.9512   1.7280   2.1090
 MTJ  HN2   H  HCH3   0   0.180   1.3932   2.5628   2.0966
 MTJ  HN3   H  HCH3   0   0.223   1.8575   1.5567   3.4746
 MTJ  HA    H  HCH1   0   0.174  -0.6189   1.2325   1.6592
 MTJ  HB1   H  HCH2   0   0.234  -0.1511  -1.7714   1.4667
 MTJ  HB2   H  HCH2   0   0.242  -1.6972  -0.9438   1.3397
 MTJ  HD1   H  H      0   0.248   1.2714  -1.9890  -0.4742
 MTJ  HE1   H  H      0   0.256   1.6510  -1.6285  -2.8742
 MTJ  HM1   H  HCH3   0   0.257  -0.1106   0.7166  -6.1954
 MTJ  HM2   H  HCH3   0   0.226  -1.5503   0.4161  -5.2060
 MTJ  HM3   H  HCH3   0   0.227  -0.4740   1.7766  -4.8221
 MTJ  HE2   H  H      0   0.281  -1.6802   1.0819  -2.9674
 MTJ  HD2   H  H      0   0.262  -2.0355   0.7137  -0.5902

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
 MTJ  N    CN    single    1.447  0.020  1.447
 MTJ  N    CA    single    1.447  0.020  1.447
 MTJ  N    HN1   single    0.890  0.020  1.040
 MTJ  CN   HN1A  single    0.970  0.020  1.090
 MTJ  CN   HN2   single    0.970  0.020  1.090
 MTJ  CN   HN3   single    0.970  0.020  1.090
 MTJ  CA   CB    single    1.538  0.020  1.538
 MTJ  CA   C     single    1.547  0.020  1.547
 MTJ  CA   HA    single    0.970  0.020  1.090
 MTJ  CB   CG    single    1.504  0.020  1.504
 MTJ  CB   HB1   single    0.970  0.020  1.090
 MTJ  CB   HB2   single    0.970  0.020  1.090
 MTJ  CG   CD1   aromatic  1.395  0.020  1.395
 MTJ  CG   CD2   aromatic  1.391  0.020  1.391
 MTJ  CD1  CE1   aromatic  1.385  0.020  1.385
 MTJ  CD1  HD1   single    0.930  0.020  1.080
 MTJ  CE1  CZ    aromatic  1.395  0.020  1.395
 MTJ  CE1  HE1   single    0.930  0.020  1.080
 MTJ  CZ   OM    single    1.350  0.020  1.350
 MTJ  CZ   CE2   aromatic  1.393  0.020  1.393
 MTJ  OM   CM    single    1.413  0.020  1.413
 MTJ  CM   HM1   single    0.970  0.020  1.090
 MTJ  CM   HM2   single    0.970  0.020  1.090
 MTJ  CM   HM3   single    0.970  0.020  1.090
 MTJ  CE2  CD2   aromatic  1.390  0.020  1.390
 MTJ  CE2  HE2   single    0.930  0.020  1.080
 MTJ  CD2  HD2   single    0.930  0.020  1.080
 MTJ  C    O27   deloc     1.250  0.020  1.250
 MTJ  C    O28   deloc     1.243  0.020  1.243

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
 MTJ  HN1   N    CA    108.15  3.000
 MTJ  HN1   N    CN    107.89  3.000
 MTJ  CA    N    CN    113.25  3.000
 MTJ  HN3   CN   HN2   107.67  3.000
 MTJ  HN3   CN   HN1A  107.46  3.000
 MTJ  HN2   CN   HN1A  107.51  3.000
 MTJ  HN3   CN   N     110.25  3.000
 MTJ  HN2   CN   N     113.96  3.000
 MTJ  HN1A  CN   N     109.75  3.000
 MTJ  HA    CA   C     107.03  3.000
 MTJ  HA    CA   CB    107.28  3.000
 MTJ  C     CA   CB    107.74  3.000
 MTJ  HA    CA   N     111.43  3.000
 MTJ  C     CA   N     113.33  3.000
 MTJ  CB    CA   N     109.77  3.000
 MTJ  HB2   CB   HB1   107.12  3.000
 MTJ  HB2   CB   CG    109.73  3.000
 MTJ  HB1   CB   CG    109.81  3.000
 MTJ  HB2   CB   CA    108.03  3.000
 MTJ  HB1   CB   CA    108.61  3.000
 MTJ  CG    CB   CA    113.34  3.000
 MTJ  CD2   CG   CD1   117.41  3.000
 MTJ  CD2   CG   CB    120.86  3.000
 MTJ  CD1   CG   CB    121.70  3.000
 MTJ  HD1   CD1  CE1   118.93  3.000
 MTJ  HD1   CD1  CG    119.48  3.000
 MTJ  CE1   CD1  CG    121.59  3.000
 MTJ  HE1   CE1  CZ    119.48  3.000
 MTJ  HE1   CE1  CD1   120.34  3.000
 MTJ  CZ    CE1  CD1   120.18  3.000
 MTJ  CE2   CZ   OM    124.41  3.000
 MTJ  CE2   CZ   CE1   119.15  3.000
 MTJ  OM    CZ   CE1   116.45  3.000
 MTJ  CM    OM   CZ    118.42  3.000
 MTJ  HM3   CM   HM2   108.67  3.000
 MTJ  HM3   CM   HM1   108.74  3.000
 MTJ  HM2   CM   HM1   108.73  3.000
 MTJ  HM3   CM   OM    112.01  3.000
 MTJ  HM2   CM   OM    112.00  3.000
 MTJ  HM1   CM   OM    106.58  3.000
 MTJ  HE2   CE2  CD2   118.88  3.000
 MTJ  HE2   CE2  CZ    121.42  3.000
 MTJ  CD2   CE2  CZ    119.70  3.000
 MTJ  HD2   CD2  CE2   118.61  3.000
 MTJ  HD2   CD2  CG    119.42  3.000
 MTJ  CE2   CD2  CG    121.97  3.000
 MTJ  O28   C    O27   126.66  3.000
 MTJ  O28   C    CA    118.21  3.000
 MTJ  O27   C    CA    115.09  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
 MTJ  CONST_01  CZ    CE1  CD1  CG      0.00   0.0  0
 MTJ  CONST_02  CZ    CE2  CD2  CG      0.00   0.0  0
 MTJ  CONST_03  CE2   CD2  CG   CD1     0.00   0.0  0
 MTJ  CONST_04  CE2   CZ   CE1  CD1     0.00   0.0  0
 MTJ  CONST_05  CD2   CG   CD1  CE1     0.00   0.0  0
 MTJ  CONST_06  CD2   CE2  CZ   CE1     0.00   0.0  0
 MTJ  CONST_07  CE1   CD1  CG   CB    180.00   0.0  0
 MTJ  CONST_08  CE2   CD2  CG   CB    180.00   0.0  0
 MTJ  CONST_09  OM    CZ   CE1  CD1   180.00   0.0  0
 MTJ  CONST_10  CD2   CE2  CZ   OM    180.00   0.0  0
 MTJ  CONST_11  HE1   CE1  CD1  CG    180.00   0.0  0
 MTJ  CONST_12  HE2   CE2  CD2  CG    180.00   0.0  0
 MTJ  CONST_13  HD2   CD2  CG   CD1   180.00   0.0  0
 MTJ  CONST_14  HD1   CD1  CE1  CZ    180.00   0.0  0
 MTJ  Var_01    CD1   CG   CB   CA    100.97  30.0  2
 MTJ  Var_02    CE2   CZ   OM   CM     -0.24  30.0  3
 MTJ  Var_03    HM1   CM   OM   CZ    179.54  30.0  3
 MTJ  Var_04    HN1A  CN   N    CA   -173.45  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
 MTJ  chir_01  CA  N  CB  C  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
 MTJ  plan-1  CB   0.020
 MTJ  plan-1  CG   0.020
 MTJ  plan-1  CD1  0.020
 MTJ  plan-1  CE1  0.020
 MTJ  plan-1  CZ   0.020
 MTJ  plan-1  OM   0.020
 MTJ  plan-1  CE2  0.020
 MTJ  plan-1  CD2  0.020
 MTJ  plan-1  HD1  0.020
 MTJ  plan-1  HE1  0.020
 MTJ  plan-1  HE2  0.020
 MTJ  plan-1  HD2  0.020
 MTJ  plan-2  CA   0.020
 MTJ  plan-2  C    0.020
 MTJ  plan-2  O27  0.020
 MTJ  plan-2  O28  0.020

