# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 21:56:50 2022
#   Inital geometry file: a 84 line input string
#   Ligand name: 4-(dimethylamino)-N-methyl-L-phenylalanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN[C@@H](Cc1ccc(cc1)N(C)C)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
 MHU  MHU  4-(dimethylamino)-N-methyl-L-phenylalanine  L-peptide  33  16  .  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_MHU
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
 MHU  N    N  NH1    0  -0.601  -22.4565  17.4115  -20.4861
 MHU  CA   C  CH1    0  -0.183  -21.3986  17.1743  -21.4674
 MHU  C    C  C      0   0.416  -21.7389  15.9079  -22.2948
 MHU  O    O  O      0  -0.601  -21.3235  14.8144  -21.8586
 MHU  CB   C  CH2    0  -0.514  -19.9794  17.1377  -20.8792
 MHU  CG   C  CR6    0   0.103  -18.9251  17.1512  -21.9494
 MHU  CD1  C  CR16   0  -0.296  -18.6251  18.3186  -22.6477
 MHU  CE1  C  CR16   0  -0.340  -17.6953  18.3503  -23.6747
 MHU  CZ   C  CR6    0   0.362  -16.9975  17.1907  -24.0567
 MHU  CE2  C  CR16   0  -0.341  -17.3015  16.0110  -23.3562
 MHU  CD2  C  CR16   0  -0.290  -18.2397  16.0038  -22.3355
 MHU  NZ   N  NT     0  -0.501  -16.0548  17.2128  -25.0613
 MHU  CZ1  C  CH3    0  -0.534  -15.9693  18.3754  -25.9127
 MHU  CZ2  C  CH3    0  -0.534  -15.5673  15.9594  -25.5858
 MHU  CM   C  CH3    0  -0.520  -22.5796  16.4414  -19.4146
 MHU  OXT  O  OC    -1  -0.609  -22.4277  16.0860  -23.3192
 MHU  H    H  HNH1   0   0.336  -22.3027  18.3238  -20.0750
 MHU  HA   H  HCH1   0   0.203  -21.4427  18.0316  -22.1480
 MHU  HM1  H  HCH3   0   0.219  -22.9154  15.4801  -19.8011
 MHU  HM2  H  HCH3   0   0.190  -21.6614  16.2598  -18.8415
 MHU  HM3  H  HCH3   0   0.219  -23.3365  16.7915  -18.7120
 MHU  HB1  H  HCH2   0   0.216  -19.8550  18.0140  -20.2324
 MHU  HB2  H  HCH2   0   0.226  -19.8546  16.2587  -20.2448
 MHU  HD1  H  HCR6   0   0.233  -19.1347  19.2404  -22.3870
 MHU  HD2  H  HCR6   0   0.229  -18.4493  15.0679  -21.8325
 MHU  HE1  H  HCR6   0   0.253  -17.5188  19.2918  -24.1759
 MHU  HE2  H  HCR6   0   0.252  -16.8122  15.0796  -23.6050
 MHU  H11  H  HCH3   0   0.235  -15.7106  19.2700  -25.3432
 MHU  H12  H  HCH3   0   0.250  -15.1804  18.2246  -26.6454
 MHU  H13  H  HCH3   0   0.219  -16.8993  18.5823  -26.4558
 MHU  H21  H  HCH3   0   0.250  -14.8299  16.1569  -26.3601
 MHU  H22  H  HCH3   0   0.235  -15.0694  15.3695  -24.8142
 MHU  H23  H  HCH3   0   0.219  -16.3573  15.3373  -26.0233

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
 MHU  N    CA   single    1.458  0.019  1.458
 MHU  N    CM   single    1.451  0.020  1.451
 MHU  CA   C    single    1.525  0.021  1.525
 MHU  CA   CB   single    1.530  0.020  1.530
 MHU  C    O    deloc     1.231  0.020  1.231
 MHU  C    OXT  deloc     1.247  0.020  1.247
 MHU  CB   CG   single    1.502  0.020  1.502
 MHU  CG   CD1  aromatic  1.393  0.020  1.393
 MHU  CG   CD2  aromatic  1.391  0.020  1.391
 MHU  CD1  CE1  aromatic  1.386  0.020  1.386
 MHU  CE1  CZ   aromatic  1.406  0.020  1.406
 MHU  CZ   CE2  aromatic  1.405  0.020  1.405
 MHU  CZ   NZ   single    1.378  0.020  1.378
 MHU  CE2  CD2  aromatic  1.386  0.020  1.386
 MHU  NZ   CZ1  single    1.444  0.020  1.444
 MHU  NZ   CZ2  single    1.443  0.020  1.443
 MHU  N    H    single    0.860  0.020  0.860
 MHU  CA   HA   single    0.970  0.020  0.970
 MHU  CM   HM1  single    0.970  0.020  1.090
 MHU  CM   HM2  single    0.970  0.020  1.090
 MHU  CM   HM3  single    0.970  0.020  1.090
 MHU  CB   HB1  single    0.970  0.020  1.090
 MHU  CB   HB2  single    0.970  0.020  1.090
 MHU  CD1  HD1  single    0.930  0.020  1.080
 MHU  CD2  HD2  single    0.930  0.020  1.080
 MHU  CE1  HE1  single    0.930  0.020  1.080
 MHU  CE2  HE2  single    0.930  0.020  1.080
 MHU  CZ1  H11  single    0.970  0.020  1.090
 MHU  CZ1  H12  single    0.970  0.020  1.090
 MHU  CZ1  H13  single    0.970  0.020  1.090
 MHU  CZ2  H21  single    0.970  0.020  1.090
 MHU  CZ2  H22  single    0.970  0.020  1.090
 MHU  CZ2  H23  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
 MHU  H    N    CM   108.40  3.000
 MHU  H    N    CA   114.00  3.000
 MHU  CM   N    CA   116.66  3.000
 MHU  HA   CA   CB   109.00  3.000
 MHU  HA   CA   C    109.00  3.000
 MHU  CB   CA   C    110.10  1.900
 MHU  HA   CA   N    110.00  3.000
 MHU  CB   CA   N    110.50  1.700
 MHU  C    CA   N    111.00  2.800
 MHU  OXT  C    O    126.57  3.000
 MHU  OXT  C    CA   116.29  3.000
 MHU  O    C    CA   120.80  1.700
 MHU  HB2  CB   HB1  106.73  3.000
 MHU  HB2  CB   CG   109.94  3.000
 MHU  HB1  CB   CG   109.48  3.000
 MHU  HB2  CB   CA   110.33  3.000
 MHU  HB1  CB   CA   108.16  3.000
 MHU  CG   CB   CA   112.04  3.000
 MHU  CD2  CG   CD1  116.48  3.000
 MHU  CD2  CG   CB   122.42  3.000
 MHU  CD1  CG   CB   121.05  3.000
 MHU  HD1  CD1  CE1  118.28  3.000
 MHU  HD1  CD1  CG   119.36  3.000
 MHU  CE1  CD1  CG   122.36  3.000
 MHU  HE1  CE1  CZ   120.75  3.000
 MHU  HE1  CE1  CD1  118.23  3.000
 MHU  CZ   CE1  CD1  121.02  3.000
 MHU  NZ   CZ   CE2  121.66  3.000
 MHU  NZ   CZ   CE1  121.63  3.000
 MHU  CE2  CZ   CE1  116.72  3.000
 MHU  HE2  CE2  CD2  118.12  3.000
 MHU  HE2  CE2  CZ   120.70  3.000
 MHU  CD2  CE2  CZ   121.18  3.000
 MHU  HD2  CD2  CE2  118.52  3.000
 MHU  HD2  CD2  CG   119.24  3.000
 MHU  CE2  CD2  CG   122.24  3.000
 MHU  CZ2  NZ   CZ1  117.70  3.000
 MHU  CZ2  NZ   CZ   118.83  3.000
 MHU  CZ1  NZ   CZ   118.91  3.000
 MHU  H13  CZ1  H12  107.93  3.000
 MHU  H13  CZ1  H11  107.74  3.000
 MHU  H12  CZ1  H11  107.05  3.000
 MHU  H13  CZ1  NZ   113.19  3.000
 MHU  H12  CZ1  NZ   109.20  3.000
 MHU  H11  CZ1  NZ   111.49  3.000
 MHU  H23  CZ2  H22  107.70  3.000
 MHU  H23  CZ2  H21  107.91  3.000
 MHU  H22  CZ2  H21  106.99  3.000
 MHU  H23  CZ2  NZ   113.22  3.000
 MHU  H22  CZ2  NZ   111.50  3.000
 MHU  H21  CZ2  NZ   109.28  3.000
 MHU  HM3  CM   HM2  107.30  3.000
 MHU  HM3  CM   HM1  107.34  3.000
 MHU  HM2  CM   HM1  107.29  3.000
 MHU  HM3  CM   N    108.67  3.000
 MHU  HM2  CM   N    115.17  3.000
 MHU  HM1  CM   N    110.75  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
 MHU  CONST_01  CZ   CE1  CD1  CG      0.00   0.0  0
 MHU  CONST_02  CZ   CE2  CD2  CG      0.00   0.0  0
 MHU  CONST_03  CE2  CD2  CG   CD1     0.00   0.0  0
 MHU  CONST_04  CE2  CZ   CE1  CD1     0.00   0.0  0
 MHU  CONST_05  CD2  CG   CD1  CE1     0.00   0.0  0
 MHU  CONST_06  CD2  CE2  CZ   CE1     0.00   0.0  0
 MHU  CONST_07  CE1  CD1  CG   CB    180.00   0.0  0
 MHU  CONST_08  CE2  CD2  CG   CB    180.00   0.0  0
 MHU  CONST_09  NZ   CZ   CE1  CD1   180.00   0.0  0
 MHU  CONST_10  NZ   CZ   CE2  CD2   180.00   0.0  0
 MHU  CONST_11  HE1  CE1  CD1  CG    180.00   0.0  0
 MHU  CONST_12  HE2  CE2  CD2  CG    180.00   0.0  0
 MHU  CONST_13  HD2  CD2  CG   CD1   180.00   0.0  0
 MHU  CONST_14  HD1  CD1  CE1  CZ    180.00   0.0  0
 MHU  CONST_15  CZ1  NZ   CZ   CE1     0.00   0.0  0
 MHU  CONST_16  CZ2  NZ   CZ   CE1   180.00   0.0  0
 MHU  CONST_17  CZ1  NZ   CZ   CE2   180.00   0.0  0
 MHU  CONST_18  CZ2  NZ   CZ   CE2     0.00   0.0  0
 MHU  Var_01    CD1  CG   CB   CA     74.93  30.0  2
 MHU  Var_02    H11  CZ1  NZ   CZ     62.01  30.0  3
 MHU  Var_03    H21  CZ2  NZ   CZ   -179.59  30.0  3
 MHU  Var_04    HM1  CM   N    CA    -67.69  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
 MHU  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
 MHU  plan-1  CB   0.020
 MHU  plan-1  CG   0.020
 MHU  plan-1  CD1  0.020
 MHU  plan-1  CE1  0.020
 MHU  plan-1  CZ   0.020
 MHU  plan-1  CE2  0.020
 MHU  plan-1  CD2  0.020
 MHU  plan-1  NZ   0.020
 MHU  plan-1  HD1  0.020
 MHU  plan-1  HD2  0.020
 MHU  plan-1  HE1  0.020
 MHU  plan-1  HE2  0.020
 MHU  plan-2  CZ   0.020
 MHU  plan-2  NZ   0.020
 MHU  plan-2  CZ1  0.020
 MHU  plan-2  CZ2  0.020
 MHU  plan-3  CA   0.020
 MHU  plan-3  C    0.020
 MHU  plan-3  O    0.020
 MHU  plan-3  OXT  0.020

