# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 16:34:19 2020
#   Inital geometry file: a 77 line input string
#   Ligand name: N-acetyl-L-tyrosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N[C@@H](Cc1ccc(O)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
 3NF  3NF  'N-acetyl-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 GRAND
;

data_comp_3NF
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
 3NF  O1    O  O     0  -0.500  -2.6665   1.5240  -1.3495
 3NF  C2    C  C     0   0.532  -2.0040   1.8190  -0.3648
 3NF  C3    C  CH3   0  -0.778  -1.9245   3.2266   0.1629
 3NF  N4    N  NH1   0  -0.629  -1.2927   0.8974   0.3116
 3NF  C5    C  CH1   0  -0.159  -1.3309  -0.4899  -0.0513
 3NF  C6    C  C     0   0.539  -2.7126  -1.0751   0.2010
 3NF  O7    O  O     0  -0.433  -3.4988  -0.6486   1.0052
 3NF  OXT   O  OH1   0  -0.590  -2.9227  -2.1474  -0.5488
 3NF  C9    C  CH2   0  -0.573  -0.2807  -1.2790   0.7486
 3NF  C10   C  CR6   0   0.127   1.1187  -0.8284   0.4348
 3NF  C11   C  CR16  0  -0.287   1.7515  -1.2481  -0.7342
 3NF  C12   C  CR16  0  -0.322   3.0290  -0.8254  -1.0581
 3NF  C13   C  CR6   0   0.342   3.7108   0.0420  -0.2057
 3NF  C14   C  CR16  0  -0.369   3.0952   0.4694   0.9661
 3NF  C15   C  CR16  0  -0.313   1.8139   0.0334   1.2752
 3NF  O16   O  OH1   0  -0.633   4.9539   0.4257  -0.5599
 3NF  H3    H  HCH3  0   0.270  -2.9162   3.5480   0.4812
 3NF  H3A   H  HCH3  0   0.251  -1.2404   3.3401   1.0013
 3NF  H3B   H  HCH3  0   0.269  -1.6079   3.8952  -0.6372
 3NF  H2    H  HNH1  0   0.404  -0.8401   1.1594   1.1722
 3NF  H5    H  HCH1  0   0.293  -1.1048  -0.5965  -1.1157
 3NF  HXT   H  HOH1  0   0.485  -3.7851  -2.5377  -0.3413
 3NF  H9    H  HCH2  0   0.275  -0.4860  -1.1724   1.8172
 3NF  H9A   H  HCH2  0   0.285  -0.3924  -2.3384   0.5124
 3NF  H11   H  HCR6  0   0.252   1.2395  -1.9264  -1.4076
 3NF  H12   H  HCR6  0   0.263   3.5043  -1.1685  -1.9688
 3NF  H14   H  HCR6  0   0.271   3.6125   1.1404   1.6425
 3NF  H15   H  HCR6  0   0.255   1.3595   0.3705   2.2001
 3NF  HO16  H  HOH1  0   0.474   5.3202   1.0264   0.0987

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
 3NF  C2   O1    double    1.223  0.020  1.223
 3NF  C3   C2    single    1.505  0.020  1.505
 3NF  N4   C2    single    1.346  0.020  1.346
 3NF  C3   H3    single    0.970  0.020  1.090
 3NF  C3   H3A   single    0.970  0.020  1.090
 3NF  C3   H3B   single    0.970  0.020  1.090
 3NF  N4   C5    single    1.434  0.020  1.434
 3NF  N4   H2    single    0.860  0.020  1.020
 3NF  C9   C5    single    1.538  0.020  1.538
 3NF  C5   C6    single    1.522  0.020  1.522
 3NF  C5   H5    single    0.970  0.020  1.090
 3NF  O7   C6    double    1.203  0.020  1.203
 3NF  C6   OXT   single    1.325  0.020  1.325
 3NF  OXT  HXT   single    0.850  0.020  0.980
 3NF  C9   C10   single    1.503  0.020  1.503
 3NF  C9   H9    single    0.970  0.020  1.090
 3NF  C9   H9A   single    0.970  0.020  1.090
 3NF  C10  C15   aromatic  1.390  0.020  1.390
 3NF  C10  C11   aromatic  1.394  0.020  1.394
 3NF  C11  C12   aromatic  1.384  0.020  1.384
 3NF  C11  H11   single    0.930  0.020  1.080
 3NF  C12  C13   aromatic  1.394  0.020  1.394
 3NF  C12  H12   single    0.930  0.020  1.080
 3NF  C14  C13   aromatic  1.391  0.020  1.391
 3NF  C13  O16   single    1.348  0.020  1.348
 3NF  C15  C14   aromatic  1.388  0.020  1.388
 3NF  C14  H14   single    0.930  0.020  1.080
 3NF  C15  H15   single    0.930  0.020  1.080
 3NF  O16  HO16  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
 3NF  N4    C2   C3   115.85  3.000
 3NF  N4    C2   O1   121.70  3.000
 3NF  C3    C2   O1   122.44  3.000
 3NF  H3B   C3   H3A  108.61  3.000
 3NF  H3B   C3   H3   107.33  3.000
 3NF  H3A   C3   H3   108.44  3.000
 3NF  H3B   C3   C2   109.37  3.000
 3NF  H3A   C3   C2   113.64  3.000
 3NF  H3    C3   C2   109.27  3.000
 3NF  H2    N4   C5   118.67  3.000
 3NF  H2    N4   C2   119.25  3.000
 3NF  C5    N4   C2   121.39  3.000
 3NF  H5    C5   C9   108.36  3.000
 3NF  H5    C5   C6   108.16  3.000
 3NF  C9    C5   C6   109.66  3.000
 3NF  H5    C5   N4   109.58  3.000
 3NF  C6    C5   N4   110.74  3.000
 3NF  C9    C5   N4   110.27  3.000
 3NF  OXT   C6   O7   124.17  3.000
 3NF  OXT   C6   C5   111.18  3.000
 3NF  O7    C6   C5   124.61  3.000
 3NF  HXT   OXT  C6   110.23  3.000
 3NF  H9A   C9   H9   106.68  3.000
 3NF  H9A   C9   C10  109.94  3.000
 3NF  H9    C9   C10  110.46  3.000
 3NF  H9A   C9   C5   108.40  3.000
 3NF  H9    C9   C5   109.28  3.000
 3NF  C10   C9   C5   111.92  3.000
 3NF  C15   C10  C11  117.82  3.000
 3NF  C11   C10  C9   120.50  3.000
 3NF  C15   C10  C9   121.68  3.000
 3NF  H11   C11  C12  118.79  3.000
 3NF  H11   C11  C10  119.65  3.000
 3NF  C12   C11  C10  121.56  3.000
 3NF  H12   C12  C13  119.78  3.000
 3NF  H12   C12  C11  120.34  3.000
 3NF  C13   C12  C11  119.88  3.000
 3NF  O16   C13  C14  122.81  3.000
 3NF  O16   C13  C12  117.86  3.000
 3NF  C14   C13  C12  119.33  3.000
 3NF  H14   C14  C15  119.72  3.000
 3NF  H14   C14  C13  120.31  3.000
 3NF  C15   C14  C13  119.97  3.000
 3NF  H15   C15  C14  118.62  3.000
 3NF  H15   C15  C10  119.93  3.000
 3NF  C14   C15  C10  121.44  3.000
 3NF  HO16  O16  C13  110.39  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
 3NF  CONST_01  C13  C14  C15  C10    0.00   0.0  0
 3NF  CONST_02  C13  C12  C11  C10    0.00   0.0  0
 3NF  CONST_03  C14  C15  C10  C11    0.00   0.0  0
 3NF  CONST_04  C14  C13  C12  C11    0.00   0.0  0
 3NF  CONST_05  C15  C10  C11  C12    0.00   0.0  0
 3NF  CONST_06  C15  C14  C13  C12    0.00   0.0  0
 3NF  CONST_07  C14  C15  C10  C9   180.00   0.0  0
 3NF  CONST_08  C12  C11  C10  C9   180.00   0.0  0
 3NF  CONST_09  O16  C13  C12  C11  180.00   0.0  0
 3NF  CONST_10  O16  C13  C14  C15  180.00   0.0  0
 3NF  CONST_11  H14  C14  C15  C10  180.00   0.0  0
 3NF  CONST_12  H12  C12  C11  C10  180.00   0.0  0
 3NF  CONST_13  H15  C15  C10  C11  180.00   0.0  0
 3NF  CONST_14  H11  C11  C12  C13  180.00   0.0  0
 3NF  CONST_15  C5   N4   C2   O1     0.00   0.0  0
 3NF  CONST_16  C5   N4   C2   C3   180.00   0.0  0
 3NF  CONST_17  H2   N4   C2   O1   180.00   0.0  0
 3NF  CONST_18  HXT  OXT  C6   C5   180.00   0.0  0
 3NF  Var_01    C15  C10  C9   C5   100.35  30.0  2
 3NF  Var_02    H3   C3   C2   O1    62.84  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
 3NF  chir_01  C5  N4  C9  C6  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
 3NF  plan-1  C9   0.020
 3NF  plan-1  C10  0.020
 3NF  plan-1  C11  0.020
 3NF  plan-1  C12  0.020
 3NF  plan-1  C13  0.020
 3NF  plan-1  C14  0.020
 3NF  plan-1  C15  0.020
 3NF  plan-1  O16  0.020
 3NF  plan-1  H11  0.020
 3NF  plan-1  H12  0.020
 3NF  plan-1  H14  0.020
 3NF  plan-1  H15  0.020
 3NF  plan-2  O1   0.020
 3NF  plan-2  C2   0.020
 3NF  plan-2  C3   0.020
 3NF  plan-2  N4   0.020
 3NF  plan-2  C5   0.020
 3NF  plan-2  H2   0.020
 3NF  plan-3  C5   0.020
 3NF  plan-3  C6   0.020
 3NF  plan-3  O7   0.020
 3NF  plan-3  OXT  0.020
 3NF  plan-3  HXT  0.020

