# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 18:09:28 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: N-[(2,3-dihydroxyphenyl)carbonyl]-L-serine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H](NC(=O)c1cccc(O)c1O)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
 DBS  DBS  N-[(2,3-dihydroxyphenyl)carbonyl]-L-serine  L-peptide  28  17  .  2022-03-18  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_DBS
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
 DBS  O4    O  OH1   0  -0.617  58.8612  104.1066  37.7080
 DBS  C4    C  CR6   0   0.318  57.7838  103.5535  38.2989
 DBS  C7    C  CR16  0  -0.280  57.5659  102.1938  38.1669
 DBS  C1    C  CR6   0   0.140  56.8879  104.3350  39.0464
 DBS  O1    O  OH1   0  -0.582  57.2113  105.6430  39.1307
 DBS  C16   C  CR6   0  -0.121  55.7891  103.7304  39.6572
 DBS  C13   C  CR16  0  -0.236  55.6013  102.3507  39.5372
 DBS  C10   C  CR16  0  -0.270  56.4752  101.5916  38.7865
 DBS  C19   C  C     0   0.572  54.8152  104.4969  40.4826
 DBS  O7    O  O     0  -0.566  54.3730  104.0677  41.5319
 DBS  N1    N  NH1   0  -0.711  54.4748  105.7219  39.9943
 DBS  C22   C  CH1   0  -0.189  53.4975  106.5325  40.6785
 DBS  C28   C  CH2   0  -0.176  53.5218  107.9507  40.1289
 DBS  O13   O  OH1   0  -0.672  53.1232  107.8894  38.7816
 DBS  C25   C  C     0   0.556  52.0759  105.9900  40.6013
 DBS  O10   O  O     0  -0.397  51.1860  106.4290  41.2838
 DBS  O15   O  OH1   0  -0.554  51.9248  105.0260  39.7119
 DBS  HO4   H  HOH1  0   0.506  58.8939  105.0549  37.8816
 DBS  HC7   H  HCR6  0   0.287  58.2607  101.6049  37.5812
 DBS  HO1   H  HOH1  0   0.346  56.5886  106.1323  39.6859
 DBS  HC13  H  HCR6  0   0.274  54.7535  101.8880  40.0238
 DBS  HC10  H  HCR6  0   0.255  56.3177  100.5275  38.6770
 DBS  HN1   H  HNH1  0   0.434  54.5308  105.8531  38.9925
 DBS  HC22  H  HCH1  0   0.290  53.7597  106.5907  41.7368
 DBS  H281  H  HCH2  0   0.184  54.5368  108.3466  40.2460
 DBS  H282  H  HCH2  0   0.277  52.8542  108.5729  40.7332
 DBS  HO13  H  HOH1  0   0.441  53.1803  108.7716  38.4032
 DBS  HO15  H  HOH1  0   0.491  51.0039  104.7231  39.7035

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
 DBS  O4   C4    single    1.348  0.020  1.348
 DBS  O4   HO4   single    0.850  0.020  0.980
 DBS  C4   C7    aromatic  1.383  0.020  1.383
 DBS  C4   C1    aromatic  1.404  0.020  1.404
 DBS  C7   C10   aromatic  1.391  0.020  1.391
 DBS  C7   HC7   single    0.930  0.020  1.080
 DBS  C1   O1    single    1.350  0.020  1.350
 DBS  C1   C16   aromatic  1.395  0.020  1.395
 DBS  O1   HO1   single    0.850  0.020  0.980
 DBS  C16  C13   aromatic  1.398  0.020  1.398
 DBS  C16  C19   single    1.489  0.020  1.489
 DBS  C13  C10   aromatic  1.380  0.020  1.380
 DBS  C13  HC13  single    0.930  0.020  1.080
 DBS  C10  HC10  single    0.930  0.020  1.080
 DBS  C19  O7    double    1.217  0.020  1.217
 DBS  C19  N1    single    1.362  0.020  1.362
 DBS  N1   C22   single    1.442  0.020  1.442
 DBS  N1   HN1   single    0.890  0.020  1.040
 DBS  C22  C28   single    1.521  0.020  1.521
 DBS  C22  C25   single    1.524  0.020  1.524
 DBS  C22  HC22  single    0.970  0.020  1.090
 DBS  C28  O13   single    1.406  0.020  1.406
 DBS  C28  H281  single    0.970  0.020  1.090
 DBS  C28  H282  single    0.970  0.020  1.090
 DBS  O13  HO13  single    0.850  0.020  0.980
 DBS  C25  O10   double    1.204  0.020  1.204
 DBS  C25  O15   single    1.320  0.020  1.320
 DBS  O15  HO15  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
 DBS  HO4   O4   C4    110.59  3.000
 DBS  C1    C4   C7    119.82  3.000
 DBS  C1    C4   O4    121.00  3.000
 DBS  C7    C4   O4    119.18  3.000
 DBS  HC7   C7   C10   120.56  3.000
 DBS  HC7   C7   C4    119.02  3.000
 DBS  C10   C7   C4    120.42  3.000
 DBS  C16   C1   O1    125.54  3.000
 DBS  C16   C1   C4    119.63  3.000
 DBS  O1    C1   C4    114.81  3.000
 DBS  HO1   O1   C1    111.83  3.000
 DBS  C19   C16  C13   117.90  3.000
 DBS  C19   C16  C1    122.33  3.000
 DBS  C13   C16  C1    119.74  3.000
 DBS  HC13  C13  C10   120.40  3.000
 DBS  HC13  C13  C16   119.28  3.000
 DBS  C10   C13  C16   120.32  3.000
 DBS  HC10  C10  C13   120.29  3.000
 DBS  HC10  C10  C7    119.67  3.000
 DBS  C13   C10  C7    120.04  3.000
 DBS  N1    C19  O7    122.38  3.000
 DBS  N1    C19  C16   115.33  3.000
 DBS  O7    C19  C16   122.28  3.000
 DBS  HN1   N1   C22   115.74  3.000
 DBS  HN1   N1   C19   117.24  3.000
 DBS  C22   N1   C19   120.32  3.000
 DBS  HC22  C22  C25   106.98  3.000
 DBS  HC22  C22  C28   107.26  3.000
 DBS  C25   C22  C28   109.18  3.000
 DBS  HC22  C22  N1    109.09  3.000
 DBS  C25   C22  N1    114.08  3.000
 DBS  C28   C22  N1    109.98  3.000
 DBS  H282  C28  H281  107.49  3.000
 DBS  H282  C28  O13   112.39  3.000
 DBS  H281  C28  O13   112.38  3.000
 DBS  H282  C28  C22   108.71  3.000
 DBS  H281  C28  C22   108.24  3.000
 DBS  O13   C28  C22   107.52  3.000
 DBS  HO13  O13  C28   108.68  3.000
 DBS  O15   C25  O10   124.29  3.000
 DBS  O15   C25  C22   113.64  3.000
 DBS  O10   C25  C22   122.07  3.000
 DBS  HO15  O15  C25   110.04  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
 DBS  CONST_01  C13   C10  C7   C4      0.00   0.0  0
 DBS  CONST_02  C13   C16  C1   C4      0.00   0.0  0
 DBS  CONST_03  C16   C1   C4   C7      0.00   0.0  0
 DBS  CONST_04  C16   C13  C10  C7      0.00   0.0  0
 DBS  CONST_05  C10   C7   C4   C1      0.00   0.0  0
 DBS  CONST_06  C10   C13  C16  C1      0.00   0.0  0
 DBS  CONST_07  C10   C7   C4   O4    180.00   0.0  0
 DBS  CONST_08  C16   C1   C4   O4    180.00   0.0  0
 DBS  CONST_09  C19   C16  C1   C4    180.00   0.0  0
 DBS  CONST_10  O1    C1   C4   C7    180.00   0.0  0
 DBS  CONST_11  C13   C16  C1   O1    180.00   0.0  0
 DBS  CONST_12  C19   C16  C13  C10   180.00   0.0  0
 DBS  CONST_13  HC10  C10  C7   C4    180.00   0.0  0
 DBS  CONST_14  HC13  C13  C10  C7    180.00   0.0  0
 DBS  CONST_15  HC7   C7   C4   C1    180.00   0.0  0
 DBS  CONST_16  C22   N1   C19  C16   180.00   0.0  0
 DBS  CONST_18  C22   N1   C19  O7      0.00   0.0  0
 DBS  CONST_19  HO15  O15  C25  C22   180.00   0.0  0
 DBS  Var_01    O7    C19  C16  C1   -138.01  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
 DBS  chir_01  C22  N1  C28  C25  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
 DBS  plan-1  O4    0.020
 DBS  plan-1  C4    0.020
 DBS  plan-1  C7    0.020
 DBS  plan-1  C1    0.020
 DBS  plan-1  O1    0.020
 DBS  plan-1  C16   0.020
 DBS  plan-1  C13   0.020
 DBS  plan-1  C10   0.020
 DBS  plan-1  C19   0.020
 DBS  plan-1  HC7   0.020
 DBS  plan-1  HC13  0.020
 DBS  plan-1  HC10  0.020
 DBS  plan-2  C16   0.020
 DBS  plan-2  C19   0.020
 DBS  plan-2  O7    0.020
 DBS  plan-2  N1    0.020
 DBS  plan-2  C22   0.020
 DBS  plan-2  HN1   0.020
 DBS  plan-3  C22   0.020
 DBS  plan-3  C25   0.020
 DBS  plan-3  O10   0.020
 DBS  plan-3  O15   0.020
 DBS  plan-3  HO15  0.020

