# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 00:20:55 2022
#   Inital geometry file: a 88 line input string
#   Ligand name: methyl N-(2,3-dihydroxybenzoyl)-O-formyl-L-serinate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)[C@H](COC=O)NC(=O)c1cccc(O)c1O
#
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
 4OZ  4OZ  'methyl N-(2,3-dihydroxybenzoyl)-O-formyl-L-serinate'  peptide  33  20  .  2016-04-22  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_4OZ
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
 4OZ  C15  C  CH3   0  -0.427  29.2706  84.1927  68.1294
 4OZ  C25  C  C1    0   0.299  32.4154  81.8331  63.0549
 4OZ  O26  O  O     0  -0.405  33.0934  81.1364  62.3572
 4OZ  CB   C  CH2   0  -0.190  31.6957  82.6634  65.1411
 4OZ  CA   C  CH1   0  -0.249  30.6061  81.7396  65.6938
 4OZ  N    N  NH1   0  -0.632  29.9158  80.9858  64.6841
 4OZ  C    C  C     0   0.639  29.5845  82.4490  66.5785
 4OZ  OXT  O  O2    0  -0.437  30.1068  83.4638  67.2215
 4OZ  O    O  O     0  -0.448  28.4418  82.0771  66.6997
 4OZ  C34  C  C     0   0.460  29.0036  81.5603  63.8652
 4OZ  C35  C  CR6   0  -0.124  28.0705  80.6074  63.2030
 4OZ  C36  C  CR16  0  -0.305  27.9856  80.5825  61.8107
 4OZ  C37  C  CR16  0  -0.259  27.1109  79.7122  61.1905
 4OZ  C38  C  CR16  0  -0.341  26.2914  78.8861  61.9533
 4OZ  C39  C  CR6   0   0.311  26.3431  78.9272  63.3362
 4OZ  C40  C  CR6   0   0.235  27.2432  79.7953  63.9748
 4OZ  O48  O  O     0  -0.443  28.9412  82.7652  63.6977
 4OZ  O50  O  OH1   0  -0.651  27.2143  79.7645  65.3241
 4OZ  O51  O  OH1   0  -0.629  25.5219  78.1335  64.0505
 4OZ  H1   H  HCH3  0   0.260  29.8973  84.9767  68.5417
 4OZ  H2   H  HCH3  0   0.250  28.4238  84.6354  67.6073
 4OZ  H3   H  HCH3  0   0.250  28.9115  83.5496  68.9313
 4OZ  H4   H  H     0   0.202  31.6181  82.4923  62.6785
 4OZ  HB2  H  HCH2  0   0.281  32.2754  83.0910  65.9554
 4OZ  HB3  H  HCH2  0   0.264  31.2743  83.4792  64.5519
 4OZ  HA   H  HCH1  0   0.341  31.0977  81.0068  66.3430
 4OZ  H    H  HNH1  0   0.423  29.9534  79.9800  64.7450
 4OZ  H9   H  HCR6  0   0.262  28.6239  81.2316  61.2257
 4OZ  H10  H  HCR6  0   0.257  27.0552  79.6724  60.1112
 4OZ  H11  H  HCR6  0   0.268  25.5945  78.2097  61.4738
 4OZ  H12  H  HOH1  0   0.481  27.6599  80.5200  65.7450
 4OZ  H13  H  HOH1  0   0.472  25.6328  78.3016  64.9946
 4OZ  OG   O  O2    0  -0.415  32.6010  81.8864  64.3682

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
 4OZ  C37  C38  aromatic  1.391  0.020  1.391
 4OZ  C37  C36  aromatic  1.381  0.020  1.381
 4OZ  C38  C39  aromatic  1.384  0.020  1.384
 4OZ  C36  C35  aromatic  1.395  0.020  1.395
 4OZ  C39  O51  single    1.347  0.020  1.347
 4OZ  C39  C40  aromatic  1.404  0.020  1.404
 4OZ  C35  C40  aromatic  1.393  0.020  1.393
 4OZ  C35  C34  single    1.489  0.020  1.489
 4OZ  O48  C34  double    1.218  0.020  1.218
 4OZ  C40  O50  single    1.350  0.020  1.350
 4OZ  C34  N    single    1.354  0.020  1.354
 4OZ  O26  C25  double    1.197  0.020  1.197
 4OZ  C25  OG   single    1.327  0.020  1.327
 4OZ  OG   CB   single    1.422  0.020  1.422
 4OZ  N    CA   single    1.458  0.019  1.458
 4OZ  CB   CA   single    1.530  0.020  1.530
 4OZ  CA   C    single    1.525  0.021  1.525
 4OZ  C    O    double    1.231  0.020  1.231
 4OZ  C    OXT  single    1.310  0.020  1.310
 4OZ  OXT  C15  single    1.433  0.020  1.433
 4OZ  C15  H1   single    0.970  0.020  1.090
 4OZ  C15  H2   single    0.970  0.020  1.090
 4OZ  C15  H3   single    0.970  0.020  1.090
 4OZ  C25  H4   single    0.930  0.020  1.080
 4OZ  CB   HB2  single    0.970  0.020  1.090
 4OZ  CB   HB3  single    0.970  0.020  1.090
 4OZ  CA   HA   single    0.970  0.020  0.970
 4OZ  N    H    single    0.860  0.020  0.860
 4OZ  C36  H9   single    0.930  0.020  1.080
 4OZ  C37  H10  single    0.930  0.020  1.080
 4OZ  C38  H11  single    0.930  0.020  1.080
 4OZ  O50  H12  single    0.850  0.020  0.980
 4OZ  O51  H13  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
 4OZ  H3   C15  H2   109.68  3.000
 4OZ  H3   C15  H1   109.72  3.000
 4OZ  H2   C15  H1   109.72  3.000
 4OZ  H3   C15  OXT  111.02  3.000
 4OZ  H2   C15  OXT  110.90  3.000
 4OZ  H1   C15  OXT  105.73  3.000
 4OZ  H4   C25  OG   114.56  3.000
 4OZ  H4   C25  O26  124.03  3.000
 4OZ  OG   C25  O26  121.40  3.000
 4OZ  HB3  CB   HB2  108.45  3.000
 4OZ  HB3  CB   CA   111.78  3.000
 4OZ  HB2  CB   CA   110.26  3.000
 4OZ  HB3  CB   OG   111.16  3.000
 4OZ  HB2  CB   OG   106.42  3.000
 4OZ  CA   CB   OG   108.64  3.000
 4OZ  HA   CA   C    109.00  3.000
 4OZ  HA   CA   N    110.00  3.000
 4OZ  C    CA   N    111.00  2.800
 4OZ  HA   CA   CB   109.00  3.000
 4OZ  C    CA   CB   110.10  1.900
 4OZ  N    CA   CB   110.50  1.700
 4OZ  H    N    C34  119.01  3.000
 4OZ  H    N    CA   114.00  3.000
 4OZ  C34  N    CA   121.75  3.000
 4OZ  O    C    OXT  124.50  3.000
 4OZ  OXT  C    CA   112.19  3.000
 4OZ  O    C    CA   120.80  1.700
 4OZ  C    OXT  C15  118.18  3.000
 4OZ  O48  C34  C35  122.67  3.000
 4OZ  O48  C34  N    122.51  3.000
 4OZ  C35  C34  N    114.82  3.000
 4OZ  C40  C35  C36  120.43  3.000
 4OZ  C40  C35  C34  119.93  3.000
 4OZ  C36  C35  C34  119.57  3.000
 4OZ  H9   C36  C37  120.59  3.000
 4OZ  H9   C36  C35  119.53  3.000
 4OZ  C37  C36  C35  119.87  3.000
 4OZ  H10  C37  C38  119.67  3.000
 4OZ  H10  C37  C36  120.26  3.000
 4OZ  C38  C37  C36  120.07  3.000
 4OZ  H11  C38  C39  119.00  3.000
 4OZ  H11  C38  C37  120.47  3.000
 4OZ  C39  C38  C37  120.53  3.000
 4OZ  O51  C39  C40  120.92  3.000
 4OZ  C40  C39  C38  119.78  3.000
 4OZ  O51  C39  C38  119.30  3.000
 4OZ  O50  C40  C39  115.26  3.000
 4OZ  O50  C40  C35  125.45  3.000
 4OZ  C39  C40  C35  119.29  3.000
 4OZ  H12  O50  C40  113.88  3.000
 4OZ  H13  O51  C39  110.24  3.000
 4OZ  CB   OG   C25  118.09  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
 4OZ  CONST_01  C38  C37  C36  C35     0.00   0.0  0
 4OZ  CONST_02  C38  C39  C40  C35     0.00   0.0  0
 4OZ  CONST_03  C39  C38  C37  C36     0.00   0.0  0
 4OZ  CONST_04  C39  C40  C35  C36     0.00   0.0  0
 4OZ  CONST_05  C40  C39  C38  C37     0.00   0.0  0
 4OZ  CONST_06  C40  C35  C36  C37     0.00   0.0  0
 4OZ  CONST_07  C37  C36  C35  C34   180.00   0.0  0
 4OZ  CONST_08  C39  C40  C35  C34   180.00   0.0  0
 4OZ  CONST_09  O51  C39  C40  C35   180.00   0.0  0
 4OZ  CONST_10  O50  C40  C35  C36   180.00   0.0  0
 4OZ  CONST_11  O51  C39  C38  C37   180.00   0.0  0
 4OZ  CONST_12  O50  C40  C39  C38   180.00   0.0  0
 4OZ  CONST_13  H10  C37  C36  C35   180.00   0.0  0
 4OZ  CONST_14  H11  C38  C37  C36   180.00   0.0  0
 4OZ  CONST_15  H9   C36  C37  C38   180.00   0.0  0
 4OZ  CONST_17  H    N    C34  C35     0.00   0.0  0
 4OZ  Var_01    C36  C35  C34  N    -123.00  30.0  2
 4OZ  Var_02    CA   C    OXT  C15  -177.73  30.0  1
 4OZ  Var_03    CA   CB   OG   C25    95.69  30.0  3
 4OZ  Var_04    H4   C25  OG   CB      5.86  30.0  3
 4OZ  Var_05    H1   C15  OXT  C    -179.90  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
 4OZ  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
 4OZ  plan-1  C34  0.020
 4OZ  plan-1  C35  0.020
 4OZ  plan-1  C36  0.020
 4OZ  plan-1  C37  0.020
 4OZ  plan-1  C38  0.020
 4OZ  plan-1  C39  0.020
 4OZ  plan-1  C40  0.020
 4OZ  plan-1  O50  0.020
 4OZ  plan-1  O51  0.020
 4OZ  plan-1  H9   0.020
 4OZ  plan-1  H10  0.020
 4OZ  plan-1  H11  0.020
 4OZ  plan-2  CA   0.020
 4OZ  plan-2  N    0.020
 4OZ  plan-2  C34  0.020
 4OZ  plan-2  C35  0.020
 4OZ  plan-2  O48  0.020
 4OZ  plan-2  H    0.020
 4OZ  plan-3  C25  0.020
 4OZ  plan-3  O26  0.020
 4OZ  plan-3  H4   0.020
 4OZ  plan-3  OG   0.020
 4OZ  plan-4  CA   0.020
 4OZ  plan-4  C    0.020
 4OZ  plan-4  OXT  0.020
 4OZ  plan-4  O    0.020

