# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 17 15:35:58 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  28  16  .  2022-03-10  2022-03-10
;
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  -0.649  -3.2524   1.0447  -1.7087
 0EA  C5   C  CR6    0   0.273  -2.5234   0.4326  -0.7444
 0EA  C6   C  CR16   0  -0.413  -1.2215   0.7751  -0.4279
 0EA  C7   C  CR6    0   0.272  -3.1638  -0.6022  -0.0489
 0EA  O5   O  OH1    0  -0.640  -4.4359  -0.9675  -0.3311
 0EA  C8   C  CR16   0  -0.330  -2.4725  -1.2576   0.9545
 0EA  C9   C  CR16   0  -0.336  -1.1622  -0.9056   1.2677
 0EA  C10  C  CR6    0   0.076  -0.5173   0.1063   0.5741
 0EA  C11  C  CH1    0   0.003   0.9206   0.4984   0.8469
 0EA  O8   O  OH1    0  -0.678   1.4354  -0.1219   1.9946
 0EA  C12  C  CH1    0  -0.260   1.8488   0.1507  -0.3359
 0EA  N6   N  NH1    0  -0.623   2.0812  -1.2805  -0.3330
 0EA  C13  C  CH3    0  -0.515   1.2671  -2.0482  -1.2544
 0EA  C14  C  C      0   0.428   3.1868   0.9340  -0.2278
 0EA  O3   O  O      0  -0.596   4.2393   0.2844  -0.3870
 0EA  H9   H  HCR6   0   0.259  -0.7427   1.5800  -0.9785
 0EA  H10  H  HOH1   0   0.470  -4.7877  -0.4289  -1.0487
 0EA  H11  H  HCR6   0   0.256  -2.9676  -2.0536   1.4983
 0EA  H12  H  HCR6   0   0.237  -0.6520  -1.4373   2.0591
 0EA  H13  H  HCH1   0   0.233   0.9563   1.5808   0.9993
 0EA  H14  H  HOH1   0   0.430   1.7796  -0.9685   1.6541
 0EA  H15  H  HCH1   0   0.227   1.3739   0.4843  -1.2719
 0EA  H16  H  HNH1   0   0.351   3.0641  -1.4206  -0.5340
 0EA  H18  H  HCH3   0   0.230   0.2149  -1.9966  -0.9773
 0EA  H19  H  HCH3   0   0.194   1.3520  -1.7128  -2.2969
 0EA  H20  H  HCH3   0   0.226   1.5641  -3.0970  -1.2177
 0EA  H2   H  HOH1   0   0.480  -2.7340   1.7304  -2.1437
 0EA  OXT  O  OC    -1  -0.604   3.0901   2.1580  -0.0272

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    1.355  0.020  1.355
 0EA  C5   C6   aromatic  1.383  0.020  1.383
 0EA  C5   C7   aromatic  1.402  0.020  1.402
 0EA  O3   C14  deloc     1.247  0.020  1.247
 0EA  O5   C7   single    1.353  0.020  1.353
 0EA  C6   C10  aromatic  1.395  0.020  1.395
 0EA  C7   C8   aromatic  1.384  0.020  1.384
 0EA  C14  C12  single    1.554  0.020  1.554
 0EA  C10  C11  single    1.515  0.020  1.515
 0EA  C10  C9   aromatic  1.386  0.020  1.386
 0EA  C8   C9   aromatic  1.392  0.020  1.392
 0EA  C11  C12  single    1.543  0.020  1.543
 0EA  C11  O8   single    1.402  0.020  1.402
 0EA  C12  N6   single    1.450  0.020  1.450
 0EA  N6   C13  single    1.450  0.020  1.450
 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  deloc     1.244  0.020  1.244

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   110.69  3.000
 0EA  C7   C5   C6   119.96  3.000
 0EA  C7   C5   O1   116.16  3.000
 0EA  C6   C5   O1   123.88  3.000
 0EA  H9   C6   C10  119.78  3.000
 0EA  H9   C6   C5   118.84  3.000
 0EA  C10  C6   C5   121.38  3.000
 0EA  C8   C7   O5   119.54  3.000
 0EA  C8   C7   C5   118.77  3.000
 0EA  O5   C7   C5   121.69  3.000
 0EA  H10  O5   C7   110.34  3.000
 0EA  H11  C8   C9   120.19  3.000
 0EA  H11  C8   C7   118.92  3.000
 0EA  C9   C8   C7   120.90  3.000
 0EA  H12  C9   C10  120.38  3.000
 0EA  H12  C9   C8   118.96  3.000
 0EA  C10  C9   C8   120.66  3.000
 0EA  C11  C10  C9   122.71  3.000
 0EA  C9   C10  C6   118.33  3.000
 0EA  C11  C10  C6   118.96  3.000
 0EA  H13  C11  C12  108.07  3.000
 0EA  H13  C11  O8   108.16  3.000
 0EA  C12  C11  O8   107.86  3.000
 0EA  H13  C11  C10  108.19  3.000
 0EA  O8   C11  C10  112.41  3.000
 0EA  C12  C11  C10  111.99  3.000
 0EA  H14  O8   C11  103.17  3.000
 0EA  H15  C12  C14  106.12  3.000
 0EA  H15  C12  N6   111.70  3.000
 0EA  C14  C12  N6   111.06  3.000
 0EA  H15  C12  C11  108.89  3.000
 0EA  N6   C12  C11  108.50  3.000
 0EA  C14  C12  C11  110.54  3.000
 0EA  H16  N6   C13  110.21  3.000
 0EA  H16  N6   C12  106.96  3.000
 0EA  C13  N6   C12  115.56  3.000
 0EA  H20  C13  H19  107.74  3.000
 0EA  H20  C13  H18  107.46  3.000
 0EA  H19  C13  H18  107.55  3.000
 0EA  H20  C13  N6   109.57  3.000
 0EA  H19  C13  N6   113.46  3.000
 0EA  H18  C13  N6   110.84  3.000
 0EA  OXT  C14  O3   126.78  3.000
 0EA  OXT  C14  C12  116.11  3.000
 0EA  O3   C14  C12  117.08  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  Var_01    H18  C13  N6   C12  -65.13  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

