# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 15:52:28 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  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 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  -0.519  -2.1909   1.7370  -1.5683
 3NF  C2    C  C      0   0.520  -1.8093   1.8810  -0.4123
 3NF  C3    C  CH3    0  -0.780  -1.8672   3.2240   0.2758
 3NF  N4    N  NH1    0  -0.606  -1.2976   0.8815   0.3192
 3NF  C5    C  CH1    0  -0.178  -1.3348  -0.4968  -0.0998
 3NF  C6    C  C      0   0.410  -2.7354  -1.1473   0.0683
 3NF  O7    O  O      0  -0.591  -3.6084  -0.4975   0.6653
 3NF  OXT   O  OC    -1  -0.617  -2.8388  -2.2922  -0.4156
 3NF  C9    C  CH2    0  -0.560  -0.2755  -1.2970   0.6691
 3NF  C10   C  CR6    0   0.144   1.1246  -0.8107   0.4237
 3NF  C11   C  CR16   0  -0.297   1.8300  -1.2174  -0.7053
 3NF  C12   C  CR16   0  -0.369   3.1122  -0.7576  -0.9690
 3NF  C13   C  CR6    0   0.334   3.7227   0.1364  -0.0935
 3NF  C14   C  CR16   0  -0.324   3.0346   0.5535   1.0428
 3NF  C15   C  CR16   0  -0.309   1.7548   0.0809   1.2887
 3NF  O16   O  OH1    0  -0.636   4.9682   0.6189  -0.2931
 3NF  H3    H  HCH3   0   0.262  -2.9102   3.5038   0.4296
 3NF  H3A   H  HCH3   0   0.243  -1.3653   3.2399   1.2418
 3NF  H3B   H  HCH3   0   0.259  -1.4177   3.9842  -0.3621
 3NF  H2    H  HNH1   0   0.384  -1.1272   1.0587   1.2958
 3NF  H5    H  HCH1   0   0.242  -1.0765  -0.5343  -1.1615
 3NF  H9    H  HCH2   0   0.245  -0.5019  -1.2642   1.7401
 3NF  H9A   H  HCH2   0   0.258  -0.3671  -2.3400   0.3652
 3NF  H11   H  HCR6   0   0.248   1.3725  -1.9156  -1.3977
 3NF  H12   H  HCR6   0   0.266   3.6368  -1.1016  -1.8541
 3NF  H14   H  HCR6   0   0.259   3.5045   1.2436   1.7329
 3NF  H15   H  HCR6   0   0.243   1.2429   0.4123   2.1851
 3NF  HO16  H  HOH1   0   0.472   5.3430   0.2520  -1.1013

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    1.226  0.020  1.226
 3NF  C3   C2    single    1.510  0.020  1.510
 3NF  N4   C2    single    1.340  0.020  1.340
 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    1.441  0.020  1.441
 3NF  N4   H2    single    0.860  0.020  1.020
 3NF  C9   C5    single    1.534  0.020  1.534
 3NF  C5   C6    single    1.553  0.020  1.553
 3NF  C5   H5    single    0.970  0.020  1.090
 3NF  O7   C6    deloc     1.241  0.020  1.241
 3NF  C6   OXT   deloc     1.247  0.020  1.247
 3NF  C9   C10   single    1.502  0.020  1.502
 3NF  C9   H9    single    0.970  0.020  1.090
 3NF  C9   H9A   single    0.970  0.020  1.090
 3NF  C10  C15   aromatic  1.393  0.020  1.393
 3NF  C10  C11   aromatic  1.392  0.020  1.392
 3NF  C11  C12   aromatic  1.387  0.020  1.387
 3NF  C11  H11   single    0.930  0.020  1.080
 3NF  C12  C13   aromatic  1.392  0.020  1.392
 3NF  C12  H12   single    0.930  0.020  1.080
 3NF  C14  C13   aromatic  1.392  0.020  1.392
 3NF  C13  O16   single    1.350  0.020  1.350
 3NF  C15  C14   aromatic  1.386  0.020  1.386
 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   115.42  3.000
 3NF  N4    C2   O1   123.09  3.000
 3NF  C3    C2   O1   121.48  3.000
 3NF  H3B   C3   H3A  108.61  3.000
 3NF  H3B   C3   H3   107.34  3.000
 3NF  H3A   C3   H3   108.17  3.000
 3NF  H3B   C3   C2   109.76  3.000
 3NF  H3A   C3   C2   113.55  3.000
 3NF  H3    C3   C2   109.21  3.000
 3NF  H2    N4   C5   117.04  3.000
 3NF  H2    N4   C2   117.56  3.000
 3NF  C5    N4   C2   123.01  3.000
 3NF  H5    C5   C9   107.80  3.000
 3NF  H5    C5   C6   107.68  3.000
 3NF  C9    C5   C6   110.48  3.000
 3NF  H5    C5   N4   108.01  3.000
 3NF  C6    C5   N4   113.10  3.000
 3NF  C9    C5   N4   109.59  3.000
 3NF  OXT   C6   O7   127.50  3.000
 3NF  OXT   C6   C5   114.65  3.000
 3NF  O7    C6   C5   117.84  3.000
 3NF  H9A   C9   H9   106.49  3.000
 3NF  H9A   C9   C10  110.02  3.000
 3NF  H9    C9   C10  110.04  3.000
 3NF  H9A   C9   C5   107.54  3.000
 3NF  H9    C9   C5   109.38  3.000
 3NF  C10   C9   C5   113.12  3.000
 3NF  C15   C10  C11  117.48  3.000
 3NF  C11   C10  C9   120.68  3.000
 3NF  C15   C10  C9   121.83  3.000
 3NF  H11   C11  C12  118.80  3.000
 3NF  H11   C11  C10  119.48  3.000
 3NF  C12   C11  C10  121.71  3.000
 3NF  H12   C12  C13  120.30  3.000
 3NF  H12   C12  C11  119.79  3.000
 3NF  C13   C12  C11  119.90  3.000
 3NF  O16   C13  C14  117.99  3.000
 3NF  O16   C13  C12  122.74  3.000
 3NF  C14   C13  C12  119.26  3.000
 3NF  H14   C14  C15  120.31  3.000
 3NF  H14   C14  C13  119.76  3.000
 3NF  C15   C14  C13  119.93  3.000
 3NF  H15   C15  C14  118.58  3.000
 3NF  H15   C15  C10  119.70  3.000
 3NF  C14   C15  C10  121.72  3.000
 3NF  HO16  O16  C13  110.29  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  Var_01    C15  C10  C9   C5    96.07  30.0  2
 3NF  Var_02    H3   C3   C2   O1    67.64  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

