# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 10:14:31 2020
#   Inital geometry file: a 70 line input string
#   Ligand name: (2~{S})-2-azanyl-4-(4-hydroxyphenyl)butanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CCc1ccc(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
 73O  73O  '(2~{S})-2-azanyl-4-(4-hydroxyphenyl)butanoic acid'  L-peptide  27  14  .  2022-09-22  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_73O
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
 73O  N49  N  NH2   0  -0.787   3.0185   1.6938   0.5273
 73O  C50  C  CH1   0  -0.215   2.6518   0.2941   0.5209
 73O  C51  C  C     0   0.545   3.5882  -0.4561  -0.4041
 73O  C52  C  CH2   0  -0.436   1.1992  -0.0127   0.1035
 73O  C54  C  CH2   0  -0.514   0.1716   0.6678   1.0078
 73O  C57  C  CR6   0   0.116  -1.2355   0.3945   0.5550
 73O  C60  C  CR16  0  -0.299  -1.9273  -0.7351   0.9806
 73O  C61  C  CR16  0  -0.369  -3.2143  -1.0085   0.5386
 73O  C62  C  CR6   0   0.335  -3.8413  -0.1431  -0.3536
 73O  C63  C  CR16  0  -0.323  -3.1632   0.9908  -0.7938
 73O  C64  C  CR16  0  -0.298  -1.8789   1.2465  -0.3403
 73O  O69  O  OH1   0  -0.636  -5.0928  -0.3513  -0.8160
 73O  O85  O  O     0  -0.440   4.2450   0.0545  -1.2756
 73O  O1   O  OH1   0  -0.595   3.5748  -1.7640  -0.1720
 73O  H1   H  HNH2  0   0.345   2.7686   2.1290  -0.3526
 73O  H2   H  HNH2  0   0.360   2.4947   2.1777   1.2441
 73O  H4   H  HCH1  0   0.271   2.8029  -0.0942   1.5334
 73O  H5   H  HCH2  0   0.238   1.0464   0.3150  -0.9301
 73O  H6   H  HCH2  0   0.244   1.0278  -1.0916   0.1210
 73O  H7   H  HCH2  0   0.245   0.3089   0.3184   2.0352
 73O  H8   H  HCH2  0   0.236   0.3426   1.7469   1.0185
 73O  H9   H  HCR6  0   0.249  -1.4576  -1.4197   1.6780
 73O  H10  H  HCR6  0   0.267  -3.7298  -1.8937   0.8948
 73O  H11  H  HCR6  0   0.260  -3.6456   1.6718  -1.4842
 73O  H12  H  HCR6  0   0.246  -1.3689   2.1369  -0.6902
 73O  H13  H  HOH1  0   0.472  -5.4659  -1.1473  -0.4217
 73O  H14  H  HOH1  0   0.481   4.1398  -2.2211  -0.8130

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
 73O  N49  C50  single    1.447  0.020  1.447
 73O  C64  C63  aromatic  1.386  0.020  1.386
 73O  C64  C57  aromatic  1.393  0.020  1.393
 73O  O85  C51  double    1.205  0.020  1.205
 73O  C63  C62  aromatic  1.393  0.020  1.393
 73O  C50  C51  single    1.515  0.020  1.515
 73O  C50  C52  single    1.542  0.020  1.542
 73O  C54  C57  single    1.503  0.020  1.503
 73O  C54  C52  single    1.529  0.020  1.529
 73O  C57  C60  aromatic  1.391  0.020  1.391
 73O  C62  O69  single    1.350  0.020  1.350
 73O  C62  C61  aromatic  1.392  0.020  1.392
 73O  C60  C61  aromatic  1.388  0.020  1.388
 73O  C51  O1   single    1.328  0.020  1.328
 73O  N49  H1   single    0.890  0.020  1.040
 73O  N49  H2   single    0.890  0.020  1.040
 73O  C50  H4   single    0.970  0.020  1.090
 73O  C52  H5   single    0.970  0.020  1.090
 73O  C52  H6   single    0.970  0.020  1.090
 73O  C54  H7   single    0.970  0.020  1.090
 73O  C54  H8   single    0.970  0.020  1.090
 73O  C60  H9   single    0.930  0.020  1.080
 73O  C61  H10  single    0.930  0.020  1.080
 73O  C63  H11  single    0.930  0.020  1.080
 73O  C64  H12  single    0.930  0.020  1.080
 73O  O69  H13  single    0.850  0.020  0.980
 73O  O1   H14  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
 73O  H2   N49  H1   106.40  3.000
 73O  H2   N49  C50  109.56  3.000
 73O  H1   N49  C50  110.44  3.000
 73O  H4   C50  C52  108.04  3.000
 73O  H4   C50  C51  107.68  3.000
 73O  C52  C50  C51  108.57  3.000
 73O  H4   C50  N49  107.70  3.000
 73O  C52  C50  N49  115.62  3.000
 73O  C51  C50  N49  108.97  3.000
 73O  O1   C51  O85  123.31  3.000
 73O  O1   C51  C50  112.00  3.000
 73O  O85  C51  C50  124.66  3.000
 73O  H6   C52  H5   106.78  3.000
 73O  H6   C52  C54  108.94  3.000
 73O  H5   C52  C54  109.35  3.000
 73O  H6   C52  C50  109.87  3.000
 73O  H5   C52  C50  109.11  3.000
 73O  C54  C52  C50  112.62  3.000
 73O  H8   C54  H7   106.65  3.000
 73O  H8   C54  C57  109.21  3.000
 73O  H7   C54  C57  110.02  3.000
 73O  H8   C54  C52  109.89  3.000
 73O  H7   C54  C52  109.21  3.000
 73O  C57  C54  C52  111.73  3.000
 73O  C64  C57  C60  117.61  3.000
 73O  C60  C57  C54  121.39  3.000
 73O  C64  C57  C54  120.97  3.000
 73O  H9   C60  C61  118.82  3.000
 73O  H9   C60  C57  119.61  3.000
 73O  C61  C60  C57  121.57  3.000
 73O  H10  C61  C62  120.25  3.000
 73O  H10  C61  C60  119.79  3.000
 73O  C62  C61  C60  119.95  3.000
 73O  O69  C62  C63  117.94  3.000
 73O  O69  C62  C61  122.76  3.000
 73O  C63  C62  C61  119.30  3.000
 73O  H11  C63  C64  120.35  3.000
 73O  H11  C63  C62  119.77  3.000
 73O  C64  C63  C62  119.87  3.000
 73O  H12  C64  C63  118.81  3.000
 73O  H12  C64  C57  119.50  3.000
 73O  C63  C64  C57  121.69  3.000
 73O  H13  O69  C62  110.25  3.000
 73O  H14  O1   C51  110.06  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
 73O  CONST_01  C62  C63  C64  C57    0.00   0.0  0
 73O  CONST_02  C62  C61  C60  C57    0.00   0.0  0
 73O  CONST_03  C63  C64  C57  C60    0.00   0.0  0
 73O  CONST_04  C63  C62  C61  C60    0.00   0.0  0
 73O  CONST_05  C64  C63  C62  C61    0.00   0.0  0
 73O  CONST_06  C64  C57  C60  C61    0.00   0.0  0
 73O  CONST_07  C63  C64  C57  C54  180.00   0.0  0
 73O  CONST_08  C61  C60  C57  C54  180.00   0.0  0
 73O  CONST_09  O69  C62  C61  C60  180.00   0.0  0
 73O  CONST_10  O69  C62  C63  C64  180.00   0.0  0
 73O  CONST_11  H11  C63  C64  C57  180.00   0.0  0
 73O  CONST_12  H10  C61  C60  C57  180.00   0.0  0
 73O  CONST_13  H12  C64  C57  C60  180.00   0.0  0
 73O  CONST_14  H9   C60  C61  C62  180.00   0.0  0
 73O  CONST_15  H14  O1   C51  C50  180.00   0.0  0
 73O  Var_01    C64  C57  C54  C52  -90.86  30.0  2
 73O  Var_02    C57  C54  C52  C50  178.02  30.0  2

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
 73O  chir_01  C50  N49  C51  C52  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
 73O  plan-1  C54  0.020
 73O  plan-1  C57  0.020
 73O  plan-1  C60  0.020
 73O  plan-1  C61  0.020
 73O  plan-1  C62  0.020
 73O  plan-1  C63  0.020
 73O  plan-1  C64  0.020
 73O  plan-1  O69  0.020
 73O  plan-1  H9   0.020
 73O  plan-1  H10  0.020
 73O  plan-1  H11  0.020
 73O  plan-1  H12  0.020
 73O  plan-2  C50  0.020
 73O  plan-2  C51  0.020
 73O  plan-2  O85  0.020
 73O  plan-2  O1   0.020
 73O  plan-2  H14  0.020

