# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 22:56:47 2020
#   Inital geometry file: a 74 line input string
#   Ligand name: (betaR)-beta,3-dihydroxy-N-methyl-L-tyrosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN[C@@H]([C@H](O)c1ccc(O)c(O)c1)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
 0EA  0EA  (betaR)-beta,3-dihydroxy-N-methyl-L-tyrosine  L-peptide  29  16  .  2022-03-10  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0EA
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
 0EA  O1   O  OH1   0  -0.646  -3.3156   1.1095  -1.5921
 0EA  C5   C  CR6   0   0.275  -2.5763   0.5068  -0.6321
 0EA  C6   C  CR16  0  -0.417  -1.2473   0.7979  -0.3842
 0EA  C7   C  CR6   0   0.277  -3.2353  -0.4602   0.1398
 0EA  O5   O  OH1   0  -0.636  -4.5334  -0.7715  -0.0687
 0EA  C8   C  CR16  0  -0.331  -2.5341  -1.1043   1.1439
 0EA  C9   C  CR16  0  -0.353  -1.1960  -0.8067   1.3854
 0EA  C10  C  CR6   0   0.113  -0.5375   0.1425   0.6219
 0EA  C11  C  CH1   0  -0.022   0.9183   0.4993   0.8312
 0EA  O8   O  OH1   0  -0.659   1.4461   0.0220   2.0383
 0EA  C12  C  CH1   0  -0.232   1.7670  -0.0097  -0.3598
 0EA  N6   N  NH1   0  -0.593   1.8178  -1.4483  -0.3522
 0EA  C13  C  CH3   0  -0.523   1.9165  -2.0451  -1.6718
 0EA  C14  C  C     0   0.534   3.1493   0.6286  -0.3337
 0EA  O3   O  O     0  -0.434   4.1752   0.0283  -0.1342
 0EA  H9   H  HCR6  0   0.265  -0.7565   1.5572  -0.9864
 0EA  H10  H  HOH1  0   0.471  -4.8903  -0.2564  -0.8012
 0EA  H11  H  HCR6  0   0.262  -3.0428  -1.8481   1.7452
 0EA  H12  H  HCR6  0   0.238  -0.6927  -1.3254   2.1900
 0EA  H13  H  HCH1  0   0.268   0.9939   1.5892   0.8809
 0EA  H14  H  HOH1  0   0.452   1.4483  -0.9422   2.0059
 0EA  H15  H  HCH1  0   0.291   1.2774   0.3259  -1.2793
 0EA  H16  H  HNH1  0   0.354   2.6030  -1.7629   0.2031
 0EA  H18  H  HCH3  0   0.230   1.0009  -1.8595  -2.2352
 0EA  H19  H  HCH3  0   0.203   2.7587  -1.6778  -2.2716
 0EA  H20  H  HCH3  0   0.237   2.0264  -3.1242  -1.5707
 0EA  H2   H  HOH1  0   0.481  -2.7824   1.7361  -2.0937
 0EA  OXT  O  OH1   0  -0.591   3.0955   1.9358  -0.5502
 0EA  HXT  H  HOH1  0   0.484   3.9845   2.3198  -0.5098

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
 0EA  O1   C5   single    1.353  0.020  1.353
 0EA  C5   C6   aromatic  1.383  0.020  1.383
 0EA  C5   C7   aromatic  1.402  0.020  1.402
 0EA  O3   C14  double    1.205  0.020  1.205
 0EA  O5   C7   single    1.351  0.020  1.351
 0EA  C6   C10  aromatic  1.395  0.020  1.395
 0EA  C7   C8   aromatic  1.384  0.020  1.384
 0EA  C14  C12  single    1.523  0.020  1.523
 0EA  C10  C11  single    1.513  0.020  1.513
 0EA  C10  C9   aromatic  1.385  0.020  1.385
 0EA  C8   C9   aromatic  1.392  0.020  1.392
 0EA  C11  C12  single    1.549  0.020  1.549
 0EA  C11  O8   single    1.401  0.020  1.401
 0EA  C12  N6   single    1.440  0.020  1.440
 0EA  N6   C13  single    1.452  0.020  1.452
 0EA  C6   H9   single    0.930  0.020  1.080
 0EA  O5   H10  single    0.850  0.020  0.980
 0EA  C8   H11  single    0.930  0.020  1.080
 0EA  C9   H12  single    0.930  0.020  1.080
 0EA  C11  H13  single    0.970  0.020  1.090
 0EA  O8   H14  single    0.850  0.020  0.980
 0EA  C12  H15  single    0.970  0.020  1.090
 0EA  N6   H16  single    0.890  0.020  1.040
 0EA  C13  H18  single    0.970  0.020  1.090
 0EA  C13  H19  single    0.970  0.020  1.090
 0EA  C13  H20  single    0.970  0.020  1.090
 0EA  O1   H2   single    0.850  0.020  0.980
 0EA  C14  OXT  single    1.326  0.020  1.326
 0EA  OXT  HXT  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
 0EA  H2   O1   C5   110.89  3.000
 0EA  C7   C5   C6   119.89  3.000
 0EA  C7   C5   O1   116.17  3.000
 0EA  C6   C5   O1   123.95  3.000
 0EA  H9   C6   C10  119.89  3.000
 0EA  H9   C6   C5   118.81  3.000
 0EA  C10  C6   C5   121.29  3.000
 0EA  C8   C7   O5   119.45  3.000
 0EA  C8   C7   C5   118.84  3.000
 0EA  O5   C7   C5   121.71  3.000
 0EA  H10  O5   C7   110.48  3.000
 0EA  H11  C8   C9   120.12  3.000
 0EA  H11  C8   C7   118.98  3.000
 0EA  C9   C8   C7   120.90  3.000
 0EA  H12  C9   C10  121.17  3.000
 0EA  H12  C9   C8   118.29  3.000
 0EA  C10  C9   C8   120.53  3.000
 0EA  C11  C10  C9   122.88  3.000
 0EA  C9   C10  C6   118.54  3.000
 0EA  C11  C10  C6   118.58  3.000
 0EA  H13  C11  C12  108.95  3.000
 0EA  H13  C11  O8   105.92  3.000
 0EA  C12  C11  O8   110.13  3.000
 0EA  H13  C11  C10  107.92  3.000
 0EA  O8   C11  C10  113.65  3.000
 0EA  C12  C11  C10  110.08  3.000
 0EA  H14  O8   C11  108.20  3.000
 0EA  H15  C12  C14  106.98  3.000
 0EA  H15  C12  N6   109.07  3.000
 0EA  C14  C12  N6   112.75  3.000
 0EA  H15  C12  C11  107.47  3.000
 0EA  N6   C12  C11  110.11  3.000
 0EA  C14  C12  C11  110.28  3.000
 0EA  H16  N6   C13  108.56  3.000
 0EA  H16  N6   C12  109.93  3.000
 0EA  C13  N6   C12  114.11  3.000
 0EA  H20  C13  H19  107.75  3.000
 0EA  H20  C13  H18  107.53  3.000
 0EA  H19  C13  H18  107.75  3.000
 0EA  H20  C13  N6   109.25  3.000
 0EA  H19  C13  N6   114.30  3.000
 0EA  H18  C13  N6   110.03  3.000
 0EA  OXT  C14  O3   123.54  3.000
 0EA  OXT  C14  C12  111.94  3.000
 0EA  O3   C14  C12  124.53  3.000
 0EA  HXT  OXT  C14  110.27  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
 0EA  CONST_01  C9   C10  C6   C5     0.00   0.0  0
 0EA  CONST_02  C9   C8   C7   C5     0.00   0.0  0
 0EA  CONST_03  C8   C7   C5   C6     0.00   0.0  0
 0EA  CONST_04  C8   C9   C10  C6     0.00   0.0  0
 0EA  CONST_05  C10  C6   C5   C7     0.00   0.0  0
 0EA  CONST_06  C10  C9   C8   C7     0.00   0.0  0
 0EA  CONST_07  C10  C6   C5   O1   180.00   0.0  0
 0EA  CONST_08  C8   C7   C5   O1   180.00   0.0  0
 0EA  CONST_09  C11  C10  C6   C5   180.00   0.0  0
 0EA  CONST_10  O5   C7   C5   C6   180.00   0.0  0
 0EA  CONST_11  C9   C8   C7   O5   180.00   0.0  0
 0EA  CONST_12  C11  C10  C9   C8   180.00   0.0  0
 0EA  CONST_13  H11  C8   C7   C5   180.00   0.0  0
 0EA  CONST_14  H12  C9   C10  C6   180.00   0.0  0
 0EA  CONST_15  H9   C6   C5   C7   180.00   0.0  0
 0EA  CONST_16  HXT  OXT  C14  C12  180.00   0.0  0
 0EA  Var_01    H18  C13  N6   C12  -66.48  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
 0EA  chir_01  C11  C10  C12  O8   positiv
 0EA  chir_02  C12  N6   C11  C14  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
 0EA  plan-1  O1   0.020
 0EA  plan-1  C5   0.020
 0EA  plan-1  C6   0.020
 0EA  plan-1  C7   0.020
 0EA  plan-1  O5   0.020
 0EA  plan-1  C8   0.020
 0EA  plan-1  C9   0.020
 0EA  plan-1  C10  0.020
 0EA  plan-1  C11  0.020
 0EA  plan-1  H9   0.020
 0EA  plan-1  H11  0.020
 0EA  plan-1  H12  0.020
 0EA  plan-2  C12  0.020
 0EA  plan-2  C14  0.020
 0EA  plan-2  O3   0.020
 0EA  plan-2  OXT  0.020
 0EA  plan-2  HXT  0.020

