# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 13:45:19 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  27  17  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

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  -0.630  57.3270  103.0110  36.4286
 DBS  C4    C  CR6    0   0.324  57.1552  103.0863  37.7629
 DBS  C7    C  CR16   0  -0.349  58.0883  102.4765  38.5878
 DBS  C1    C  CR6    0   0.201  56.0618  103.7633  38.3209
 DBS  O1    O  OH1    0  -0.659  55.1518  104.3243  37.4660
 DBS  C16   C  CR6    0  -0.118  55.8782  103.7859  39.7038
 DBS  C13   C  CR16   0  -0.308  56.8152  103.1419  40.5145
 DBS  C10   C  CR16   0  -0.245  57.9173  102.5143  39.9633
 DBS  C19   C  C      0   0.542  54.7184  104.4311  40.4175
 DBS  O7    O  O      0  -0.507  54.3947  104.0190  41.5289
 DBS  N1    N  NH1    0  -0.642  54.1169  105.4647  39.8292
 DBS  C22   C  CH1    0  -0.246  52.9750  106.1516  40.3869
 DBS  C28   C  CH2    0  -0.153  53.3565  107.0932  41.5180
 DBS  O13   O  OH1    0  -0.675  54.1885  108.1069  40.9993
 DBS  C25   C  C      0   0.424  52.2501  106.9361  39.2626
 DBS  O10   O  O      0  -0.605  51.1996  107.5053  39.6036
 DBS  O15   O  OC    -1  -0.592  52.7757  106.9279  38.1332
 DBS  HO4   H  HOH1   0   0.469  56.5312  103.3072  35.9701
 DBS  HC7   H  HCR6   0   0.271  58.9360  101.9676  38.1465
 DBS  HO1   H  HOH1   0   0.484  55.5397  105.0796  37.0044
 DBS  HC13  H  HCR6   0   0.256  56.6770  103.1462  41.5862
 DBS  HC10  H  HCR6   0   0.260  58.6447  102.0357  40.6053
 DBS  HN1   H  HNH1   0   0.396  54.3236  105.7129  38.8730
 DBS  HC22  H  HCH1   0   0.248  52.2736  105.4201  40.8025
 DBS  H281  H  HCH2   0   0.205  53.8588  106.5288  42.3115
 DBS  H282  H  HCH2   0   0.197  52.4328  107.4994  41.9453
 DBS  HO13  H  HOH1   0   0.452  54.4205  108.6989  41.7199

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    1.347  0.020  1.347
 DBS  O4   HO4   single    0.850  0.020  0.980
 DBS  C4   C7    aromatic  1.387  0.020  1.387
 DBS  C4   C1    aromatic  1.402  0.020  1.402
 DBS  C7   C10   aromatic  1.387  0.020  1.387
 DBS  C7   HC7   single    0.930  0.020  1.080
 DBS  C1   O1    single    1.369  0.020  1.369
 DBS  C1   C16   aromatic  1.395  0.020  1.395
 DBS  O1   HO1   single    0.850  0.020  0.980
 DBS  C16  C13   aromatic  1.396  0.020  1.396
 DBS  C16  C19   single    1.507  0.020  1.507
 DBS  C13  C10   aromatic  1.383  0.020  1.383
 DBS  C13  HC13  single    0.930  0.020  1.080
 DBS  C10  HC10  single    0.930  0.020  1.080
 DBS  C19  O7    double    1.229  0.020  1.229
 DBS  C19  N1    single    1.333  0.020  1.333
 DBS  N1   C22   single    1.445  0.020  1.445
 DBS  N1   HN1   single    0.860  0.020  1.020
 DBS  C22  C28   single    1.520  0.020  1.520
 DBS  C22  C25   single    1.551  0.020  1.551
 DBS  C22  HC22  single    0.970  0.020  1.090
 DBS  C28  O13   single    1.410  0.020  1.410
 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   deloc     1.242  0.020  1.242
 DBS  C25  O15   deloc     1.246  0.020  1.246

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    110.38  3.000
 DBS  C1    C4   C7    120.03  3.000
 DBS  C1    C4   O4    121.37  3.000
 DBS  C7    C4   O4    118.60  3.000
 DBS  HC7   C7   C10   120.91  3.000
 DBS  HC7   C7   C4    119.41  3.000
 DBS  C10   C7   C4    119.68  3.000
 DBS  C16   C1   O1    121.66  3.000
 DBS  C16   C1   C4    120.33  3.000
 DBS  O1    C1   C4    117.90  3.000
 DBS  HO1   O1   C1    110.60  3.000
 DBS  C19   C16  C13   116.03  3.000
 DBS  C19   C16  C1    125.29  3.000
 DBS  C13   C16  C1    118.66  3.000
 DBS  HC13  C13  C10   119.93  3.000
 DBS  HC13  C13  C16   119.22  3.000
 DBS  C10   C13  C16   120.84  3.000
 DBS  HC10  C10  C13   120.01  3.000
 DBS  HC10  C10  C7    119.58  3.000
 DBS  C13   C10  C7    120.40  3.000
 DBS  N1    C19  O7    122.71  3.000
 DBS  N1    C19  C16   118.06  3.000
 DBS  O7    C19  C16   119.18  3.000
 DBS  HN1   N1   C22   114.25  3.000
 DBS  HN1   N1   C19   121.09  3.000
 DBS  C22   N1   C19   123.72  3.000
 DBS  HC22  C22  C25   108.27  3.000
 DBS  HC22  C22  C28   106.97  3.000
 DBS  C25   C22  C28   110.08  3.000
 DBS  HC22  C22  N1    109.58  3.000
 DBS  C25   C22  N1    109.28  3.000
 DBS  C28   C22  N1    112.55  3.000
 DBS  H282  C28  H281  107.15  3.000
 DBS  H282  C28  O13   111.98  3.000
 DBS  H281  C28  O13   111.48  3.000
 DBS  H282  C28  C22   107.95  3.000
 DBS  H281  C28  C22   109.56  3.000
 DBS  O13   C28  C22   108.64  3.000
 DBS  HO13  O13  C28   108.02  3.000
 DBS  O15   C25  O10   127.48  3.000
 DBS  O15   C25  C22   117.18  3.000
 DBS  O10   C25  C22   115.34  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_17  HN1   N1   C19  C16    0.00   0.0  0
 DBS  CONST_18  C22   N1   C19  O7     0.00   0.0  0
 DBS  Var_01    O7    C19  C16  C1   154.66  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

