# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 17:01:45 2022
#   Inital geometry file: a 84 line input string
#   Ligand name: 3-hydroxy-6-[(hydroxymethyl)amino]-N-methyl-L-tyrosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN[C@@H](Cc1cc(O)c(O)cc1NCO)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
 AA6  AA6  3-hydroxy-6-[(hydroxymethyl)amino]-N-methyl-L-tyrosine  L-peptide  33  18  .  2012-08-28  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_AA6
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
 AA6  N     N  NH1    0  -0.576   -8.2759  17.7814  31.8952
 AA6  CA    C  CH1    0  -0.228   -9.5394  17.5875  32.5837
 AA6  C     C  C      0   0.415   -9.4717  16.5002  33.6942
 AA6  O     O  O      0  -0.605  -10.5719  16.0735  34.1020
 AA6  CN    C  CH3    0  -0.531   -7.8090  16.6649  31.0999
 AA6  CB    C  CH2    0  -0.565  -10.7479  17.3827  31.6423
 AA6  CG    C  CR6    0   0.074  -10.9650  18.5443  30.7122
 AA6  CD1   C  CR6    0   0.297  -11.5666  19.7382  31.1472
 AA6  CD2   C  CR16   0  -0.406  -10.5151  18.4686  29.3970
 AA6  CE1   C  CR16   0  -0.484  -11.6918  20.7976  30.2428
 AA6  CE2   C  CR6    0   0.265  -10.6352  19.5148  28.4979
 AA6  CZ1   C  CR6    0   0.272  -11.2284  20.6962  28.9388
 AA6  OZ    O  OH1    0  -0.645  -10.1763  19.3584  27.2283
 AA6  OH1   O  OH1    0  -0.650  -11.3238  21.7012  28.0341
 AA6  NE    N  NH1    0  -0.704  -11.9846  19.8671  32.4698
 AA6  CZ2   C  CH2    0  -0.085  -12.9313  20.8604  32.8771
 AA6  OH2   O  OH1    0  -0.665  -14.2419  20.6943  32.3864
 AA6  OXT   O  OC    -1  -0.593   -8.3487  16.1824  34.1256
 AA6  HN    H  HNH1   0   0.336   -8.3613  18.5928  31.2958
 AA6  HA    H  HCH1   0   0.227   -9.7209  18.5251  33.1280
 AA6  HCN1  H  HCH3   0   0.218   -6.8985  16.9578  30.5749
 AA6  HCN2  H  HCH3   0   0.222   -7.5567  15.8261  31.7464
 AA6  HCN3  H  HCH3   0   0.186   -8.5109  16.2957  30.3394
 AA6  HB1   H  HCH2   0   0.242  -10.6076  16.4752  31.0491
 AA6  HB2   H  HCH2   0   0.236  -11.6357  17.1904  32.2477
 AA6  HD2   H  HCR6   0   0.248  -10.0547  17.5475  29.0559
 AA6  HE1   H  HCR6   0   0.273  -12.1371  21.7386  30.5474
 AA6  HOZ   H  HOH1   0   0.463  -10.3248  20.1636  26.7205
 AA6  HO1   H  HOH1   0   0.476  -11.7414  22.4780  28.4222
 AA6  HNE   H  HNH1   0   0.378  -12.1068  18.9866  32.9456
 AA6  HZ1   H  HCH2   0   0.245  -13.0029  20.8031  33.9621
 AA6  HZ2   H  HCH2   0   0.214  -12.5392  21.8515  32.6291
 AA6  HO2   H  HOH1   0   0.448  -14.2632  20.9411  31.4564

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
 AA6  N    CA    single    1.458  0.019  1.458
 AA6  N    CN    single    1.448  0.020  1.448
 AA6  N    HN    single    0.890  0.020  1.040
 AA6  CA   C     single    1.525  0.021  1.525
 AA6  CA   CB    single    1.521  0.033  1.521
 AA6  CA   HA    single    0.970  0.020  0.970
 AA6  C    O     deloc     1.231  0.020  1.231
 AA6  C    OXT   deloc     1.244  0.020  1.244
 AA6  CN   HCN1  single    0.970  0.020  1.090
 AA6  CN   HCN2  single    0.970  0.020  1.090
 AA6  CN   HCN3  single    0.970  0.020  1.090
 AA6  CB   CG    single    1.504  0.020  1.504
 AA6  CB   HB1   single    0.970  0.020  1.090
 AA6  CB   HB2   single    0.970  0.020  1.090
 AA6  CG   CD1   aromatic  1.406  0.020  1.406
 AA6  CG   CD2   aromatic  1.392  0.020  1.392
 AA6  CD1  CE1   aromatic  1.399  0.020  1.399
 AA6  CD1  NE    single    1.393  0.020  1.393
 AA6  CD2  CE2   aromatic  1.385  0.020  1.385
 AA6  CD2  HD2   single    0.930  0.020  1.080
 AA6  CE1  CZ1   aromatic  1.388  0.020  1.388
 AA6  CE1  HE1   single    0.930  0.020  1.080
 AA6  CE2  CZ1   aromatic  1.394  0.020  1.394
 AA6  CE2  OZ    single    1.359  0.020  1.359
 AA6  CZ1  OH1   single    1.356  0.020  1.356
 AA6  OZ   HOZ   single    0.850  0.020  0.980
 AA6  OH1  HO1   single    0.850  0.020  0.980
 AA6  NE   CZ2   single    1.431  0.020  1.431
 AA6  NE   HNE   single    0.890  0.020  1.040
 AA6  CZ2  OH2   single    1.409  0.020  1.409
 AA6  CZ2  HZ1   single    0.970  0.020  1.090
 AA6  CZ2  HZ2   single    0.970  0.020  1.090
 AA6  OH2  HO2   single    0.850  0.020  0.980

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
 AA6  HN    N    CN    108.66  3.000
 AA6  HN    N    CA    108.32  3.000
 AA6  CN    N    CA    115.98  3.000
 AA6  HA    CA   CB    109.00  3.000
 AA6  HA    CA   C     110.00  3.000
 AA6  CB    CA   C     110.50  1.500
 AA6  HA    CA   N     110.00  3.000
 AA6  CB    CA   N     110.40  1.500
 AA6  C     CA   N     111.00  2.800
 AA6  OXT   C    O     126.49  3.000
 AA6  OXT   C    CA    120.80  1.700
 AA6  O     C    CA    120.80  1.700
 AA6  HCN3  CN   HCN2  107.47  3.000
 AA6  HCN3  CN   HCN1  106.88  3.000
 AA6  HCN2  CN   HCN1  107.40  3.000
 AA6  HCN3  CN   N     115.67  3.000
 AA6  HCN2  CN   N     110.04  3.000
 AA6  HCN1  CN   N     109.05  3.000
 AA6  HB2   CB   HB1   105.01  3.000
 AA6  HB2   CB   CG    111.20  3.000
 AA6  HB1   CB   CG    108.91  3.000
 AA6  HB2   CB   CA    108.75  3.000
 AA6  HB1   CB   CA    109.89  3.000
 AA6  CG    CB   CA    112.78  3.000
 AA6  CD2   CG   CD1   118.47  3.000
 AA6  CD2   CG   CB    119.72  3.000
 AA6  CD1   CG   CB    121.76  3.000
 AA6  NE    CD1  CE1   121.13  3.000
 AA6  NE    CD1  CG    120.05  3.000
 AA6  CE1   CD1  CG    118.78  3.000
 AA6  HD2   CD2  CE2   118.31  3.000
 AA6  HD2   CD2  CG    118.71  3.000
 AA6  CE2   CD2  CG    122.98  3.000
 AA6  HE1   CE1  CZ1   117.67  3.000
 AA6  HE1   CE1  CD1   120.82  3.000
 AA6  CZ1   CE1  CD1   121.50  3.000
 AA6  OZ    CE2  CZ1   122.47  3.000
 AA6  OZ    CE2  CD2   119.36  3.000
 AA6  CZ1   CE2  CD2   118.17  3.000
 AA6  OH1   CZ1  CE2   116.57  3.000
 AA6  OH1   CZ1  CE1   123.34  3.000
 AA6  CE2   CZ1  CE1   120.09  3.000
 AA6  HOZ   OZ   CE2   110.13  3.000
 AA6  HO1   OH1  CZ1   111.05  3.000
 AA6  HNE   NE   CZ2   113.05  3.000
 AA6  HNE   NE   CD1   113.81  3.000
 AA6  CZ2   NE   CD1   122.20  3.000
 AA6  HZ2   CZ2  HZ1   107.28  3.000
 AA6  HZ2   CZ2  OH2   111.16  3.000
 AA6  HZ1   CZ2  OH2   106.24  3.000
 AA6  HZ2   CZ2  NE    109.09  3.000
 AA6  HZ1   CZ2  NE    106.89  3.000
 AA6  OH2   CZ2  NE    115.73  3.000
 AA6  HO2   OH2  CZ2   109.07  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
 AA6  CONST_01  CZ1   CE1  CD1  CG     0.00   0.0  0
 AA6  CONST_02  CZ1   CE2  CD2  CG     0.00   0.0  0
 AA6  CONST_03  CE2   CD2  CG   CD1    0.00   0.0  0
 AA6  CONST_04  CE2   CZ1  CE1  CD1    0.00   0.0  0
 AA6  CONST_05  CE1   CD1  CG   CD2    0.00   0.0  0
 AA6  CONST_06  CE1   CZ1  CE2  CD2    0.00   0.0  0
 AA6  CONST_07  CE1   CD1  CG   CB   180.00   0.0  0
 AA6  CONST_08  CE2   CD2  CG   CB   180.00   0.0  0
 AA6  CONST_09  OZ    CE2  CD2  CG   180.00   0.0  0
 AA6  CONST_10  OH1   CZ1  CE1  CD1  180.00   0.0  0
 AA6  CONST_11  NE    CD1  CG   CD2  180.00   0.0  0
 AA6  CONST_12  OH1   CZ1  CE2  CD2  180.00   0.0  0
 AA6  CONST_13  OZ    CE2  CZ1  CE1  180.00   0.0  0
 AA6  CONST_14  NE    CD1  CE1  CZ1  180.00   0.0  0
 AA6  CONST_15  HE1   CE1  CD1  CG   180.00   0.0  0
 AA6  CONST_16  HD2   CD2  CG   CD1  180.00   0.0  0
 AA6  Var_01    CD1   CG   CB   CA   -77.46  30.0  2
 AA6  Var_02    OH2   CZ2  NE   CD1   67.33  30.0  3
 AA6  Var_03    HCN1  CN   N    CA   175.65  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
 AA6  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
 AA6  plan-1  CB   0.020
 AA6  plan-1  CG   0.020
 AA6  plan-1  CD1  0.020
 AA6  plan-1  CD2  0.020
 AA6  plan-1  CE1  0.020
 AA6  plan-1  CE2  0.020
 AA6  plan-1  CZ1  0.020
 AA6  plan-1  OZ   0.020
 AA6  plan-1  OH1  0.020
 AA6  plan-1  NE   0.020
 AA6  plan-1  HD2  0.020
 AA6  plan-1  HE1  0.020
 AA6  plan-2  CD1  0.020
 AA6  plan-2  NE   0.020
 AA6  plan-2  CZ2  0.020
 AA6  plan-2  HNE  0.020
 AA6  plan-3  CA   0.020
 AA6  plan-3  C    0.020
 AA6  plan-3  O    0.020
 AA6  plan-3  OXT  0.020

