# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 17:39:35 2022
#   Inital geometry file: a 85 line input string
#   Ligand name: (2~{R})-2-azanyl-3-[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]sulfanyl-propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CSC(=O)/C=C/c1ccc(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
 60F  60F  '(2~{R})-2-azanyl-3-[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]sulfanyl-propanoic acid'  L-peptide  30  18  .  2019-03-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_60F
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
 60F  C1   C  C      0   0.212  12.4172   2.9147  -19.8610
 60F  C2   C  C1     0  -0.363  13.4033   2.1719  -19.0699
 60F  C3   C  C1     0  -0.217  14.0894   1.1549  -19.6163
 60F  O1   O  O      0  -0.400  12.1831   2.7256  -21.0324
 60F  C1'  C  CR6    0   0.121  15.0753   0.3083  -18.9714
 60F  C6'  C  CR16   0  -0.295  15.4905   0.4726  -17.6447
 60F  C5'  C  CR16   0  -0.358  16.4231  -0.3715  -17.0774
 60F  C4'  C  CR6    0   0.360  16.9736  -1.4160  -17.8254
 60F  O4'  O  OH1    0  -0.616  17.8800  -2.2658  -17.3231
 60F  C3'  C  CR16   0  -0.325  16.5754  -1.5947  -19.1497
 60F  C2'  C  CR16   0  -0.286  15.6423  -0.7408  -19.7040
 60F  N    N  NH2    0  -0.779  12.0584   6.2370  -21.2327
 60F  CA   C  CH1    0  -0.221  10.8424   6.2973  -20.4398
 60F  CB   C  CH2    0  -0.549  10.4082   4.8938  -20.0335
 60F  SG   S  S2     0  -0.024  11.5692   4.1194  -18.8680
 60F  C    C  C      0   0.385  10.8651   7.2427  -19.2037
 60F  O    O  O      0  -0.610   9.8157   7.2646  -18.5277
 60F  H1   H  H      0   0.277  13.5368   2.4658  -18.0350
 60F  H2   H  H      0   0.268  13.8904   0.9154  -20.6568
 60F  H3   H  HCR6   0   0.263  15.0849   1.2714  -17.0372
 60F  H4   H  HCR6   0   0.278  16.7282  -0.2219  -16.0478
 60F  H5   H  HOH1   0   0.478  18.0802  -2.0485  -16.4048
 60F  H6   H  HCR6   0   0.269  16.9978  -2.4011  -19.7357
 60F  H7   H  HCR6   0   0.263  15.3401  -0.8913  -20.7336
 60F  H11  H  HCH1   0   0.238  10.0443   6.6636  -21.0987
 60F  H12  H  HCH2   0   0.279   9.4459   4.9238  -19.5286
 60F  H13  H  HCH2   0   0.281  10.3238   4.2381  -20.8995
 60F  O2   O  OC    -1  -0.593  11.9042   7.8965  -19.0014
 60F  H8   H  HNH2   0   0.337  12.2838   7.1752  -21.5399
 60F  H9   H  HNH2   0   0.326  12.8274   5.9875  -20.6198

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
 60F  N    CA   single    1.458  0.019  1.458
 60F  O1   C1   double    1.210  0.020  1.210
 60F  CA   CB   single    1.530  0.020  1.530
 60F  CA   C    single    1.525  0.021  1.525
 60F  CB   SG   single    1.818  0.020  1.818
 60F  C2'  C3'  aromatic  1.381  0.020  1.381
 60F  C2'  C1'  aromatic  1.399  0.020  1.399
 60F  C1   C2   single    1.466  0.020  1.466
 60F  C1   SG   single    1.777  0.020  1.777
 60F  C3   C2   double    1.343  0.020  1.343
 60F  C3   C1'  single    1.451  0.020  1.451
 60F  C3'  C4'  aromatic  1.394  0.020  1.394
 60F  C    O    deloc     1.231  0.020  1.231
 60F  C1'  C6'  aromatic  1.400  0.020  1.400
 60F  C4'  O4'  single    1.340  0.020  1.340
 60F  C4'  C5'  aromatic  1.398  0.020  1.398
 60F  C6'  C5'  aromatic  1.380  0.020  1.380
 60F  C2   H1   single    0.930  0.020  1.080
 60F  C3   H2   single    0.930  0.020  1.080
 60F  C6'  H3   single    0.930  0.020  1.080
 60F  C5'  H4   single    0.930  0.020  1.080
 60F  O4'  H5   single    0.850  0.020  0.980
 60F  C3'  H6   single    0.930  0.020  1.080
 60F  C2'  H7   single    0.930  0.020  1.080
 60F  N    H8   single    0.890  0.020  1.040
 60F  N    H9   single    0.890  0.020  1.040
 60F  CA   H11  single    0.970  0.020  1.090
 60F  CB   H12  single    0.970  0.020  1.090
 60F  CB   H13  single    0.970  0.020  1.090
 60F  C    O2   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
 60F  SG   C1   O1   123.71  3.000
 60F  SG   C1   C2   111.28  3.000
 60F  O1   C1   C2   124.99  3.000
 60F  H1   C2   C3   122.05  3.000
 60F  H1   C2   C1   117.42  3.000
 60F  C3   C2   C1   120.52  3.000
 60F  H2   C3   C1'  114.94  3.000
 60F  H2   C3   C2   117.59  3.000
 60F  C1'  C3   C2   127.47  3.000
 60F  C2'  C1'  C6'  117.64  3.000
 60F  C6'  C1'  C3   123.67  3.000
 60F  C2'  C1'  C3   118.69  3.000
 60F  H3   C6'  C5'  118.29  3.000
 60F  H3   C6'  C1'  120.49  3.000
 60F  C5'  C6'  C1'  121.22  3.000
 60F  H4   C5'  C4'  120.03  3.000
 60F  H4   C5'  C6'  119.75  3.000
 60F  C4'  C5'  C6'  120.22  3.000
 60F  C3'  C4'  O4'  117.90  3.000
 60F  O4'  C4'  C5'  122.66  3.000
 60F  C3'  C4'  C5'  119.45  3.000
 60F  H5   O4'  C4'  110.76  3.000
 60F  H6   C3'  C2'  120.46  3.000
 60F  H6   C3'  C4'  119.88  3.000
 60F  C2'  C3'  C4'  119.66  3.000
 60F  H7   C2'  C3'  118.95  3.000
 60F  H7   C2'  C1'  119.24  3.000
 60F  C3'  C2'  C1'  121.81  3.000
 60F  H9   N    H8   104.03  3.000
 60F  H9   N    CA   108.36  3.000
 60F  H8   N    CA   108.26  3.000
 60F  H11  CA   C    106.53  3.000
 60F  H11  CA   CB   105.08  3.000
 60F  C    CA   CB   110.10  1.900
 60F  H11  CA   N    107.14  3.000
 60F  C    CA   N    111.00  2.800
 60F  CB   CA   N    110.50  1.700
 60F  H13  CB   H12  108.50  3.000
 60F  H13  CB   SG   107.62  3.000
 60F  H12  CB   SG   106.21  3.000
 60F  H13  CB   CA   111.37  3.000
 60F  H12  CB   CA   110.52  3.000
 60F  SG   CB   CA   112.40  3.000
 60F  CB   SG   C1   103.61  3.000
 60F  O2   C    O    127.21  3.000
 60F  O2   C    CA   117.42  3.000
 60F  O    C    CA   120.80  1.700

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
 60F  CONST_01  C4'  C3'  C2'  C1'     0.00   0.0  0
 60F  CONST_02  C4'  C5'  C6'  C1'     0.00   0.0  0
 60F  CONST_03  C3'  C2'  C1'  C6'     0.00   0.0  0
 60F  CONST_04  C3'  C4'  C5'  C6'     0.00   0.0  0
 60F  CONST_05  C2'  C3'  C4'  C5'     0.00   0.0  0
 60F  CONST_06  C2'  C1'  C6'  C5'     0.00   0.0  0
 60F  CONST_07  C3'  C2'  C1'  C3    180.00   0.0  0
 60F  CONST_08  C5'  C6'  C1'  C3    180.00   0.0  0
 60F  CONST_09  O4'  C4'  C5'  C6'   180.00   0.0  0
 60F  CONST_10  C2'  C3'  C4'  O4'   180.00   0.0  0
 60F  CONST_11  H6   C3'  C2'  C1'   180.00   0.0  0
 60F  CONST_12  H4   C5'  C6'  C1'   180.00   0.0  0
 60F  CONST_13  H7   C2'  C1'  C6'   180.00   0.0  0
 60F  CONST_14  H3   C6'  C5'  C4'   180.00   0.0  0
 60F  Var_01    C2'  C1'  C3   C2    177.40  30.0  2
 60F  Var_02    C1'  C3   C2   C1   -178.82   0.0  2
 60F  Var_03    CA   CB   SG   C1   -106.14  30.0  1
 60F  Var_04    O1   C1   C2   C3     -3.07  30.0  1

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
 60F  chir_01  CA  N  CB  C  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
 60F  plan-1  C3   0.020
 60F  plan-1  C1'  0.020
 60F  plan-1  C6'  0.020
 60F  plan-1  C5'  0.020
 60F  plan-1  C4'  0.020
 60F  plan-1  O4'  0.020
 60F  plan-1  C3'  0.020
 60F  plan-1  C2'  0.020
 60F  plan-1  H3   0.020
 60F  plan-1  H4   0.020
 60F  plan-1  H6   0.020
 60F  plan-1  H7   0.020
 60F  plan-2  CA   0.020
 60F  plan-2  C    0.020
 60F  plan-2  O    0.020
 60F  plan-2  O2   0.020
 60F  plan-3  C1   0.020
 60F  plan-3  C2   0.020
 60F  plan-3  O1   0.020
 60F  plan-3  SG   0.020
 60F  plan-4  C1   0.020
 60F  plan-4  C2   0.020
 60F  plan-4  C3   0.020
 60F  plan-4  C1'  0.020
 60F  plan-4  H1   0.020
 60F  plan-4  H2   0.020

