# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar  7 18:40:58 2022
#   Inital geometry file: a 73 line input string
#   Ligand name: 7-hydroxy-L-tryptophan
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](Cc1c[nH]c2c(O)cccc12)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
 0AF  0AF  '7-hydroxy-L-tryptophan   '  L-peptide  27  16  .  2012-08-28  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_0AF
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
 0AF  N     N  NH2    0  -0.783  13.4643  68.1572  92.8998
 0AF  CA    C  CH1    0  -0.220  12.9542  69.4824  93.2197
 0AF  C     C  C      0   0.387  13.2222  70.5865  92.1632
 0AF  O     O  O      0  -0.601  13.9337  70.2910  91.1839
 0AF  CB    C  CH2    0  -0.502  13.4803  69.9333  94.5921
 0AF  CG    C  CR5    0   0.001  14.9620  70.1320  94.6429
 0AF  CD1   C  CR15   0  -0.076  15.6426  71.2887  94.3839
 0AF  CD2   C  CR56   0  -0.005  15.9597  69.1487  94.9490
 0AF  NE1   N  NR15   0  -0.687  16.9890  71.0875  94.5007
 0AF  CE2   C  CR56   0   0.256  17.2166  69.7845  94.8505
 0AF  CE3   C  CR16   0  -0.382  15.8902  67.7971  95.3177
 0AF  CZ2   C  CR6    0   0.325  18.4109  69.0911  95.0921
 0AF  O1    O  OH1    0  -0.638  19.6397  69.6556  95.0127
 0AF  CZ3   C  CR16   0  -0.262  17.0659  67.1274  95.5758
 0AF  CH2   C  CR16   0  -0.385  18.3136  67.7615  95.4584
 0AF  OXT   O  OC    -1  -0.618  12.6895  71.6934  92.3941
 0AF  HN1   H  HNH2   0   0.330  13.0578  67.8629  92.0199
 0AF  HN2   H  HNH2   0   0.329  14.4544  68.2416  92.6981
 0AF  HA    H  HCH1   0   0.213  11.8658  69.3926  93.3223
 0AF  HBC1  H  HCH2   0   0.231  12.9764  70.8611  94.8638
 0AF  HBC2  H  HCH2   0   0.221  13.1884  69.1892  95.3383
 0AF  HD1   H  HCR5   0   0.271  15.2590  72.2624  94.1221
 0AF  HE1   H  HNR5   0   0.406  17.6749  71.8176  94.4076
 0AF  HE3   H  HCR6   0   0.230  14.9352  67.2937  95.3929
 0AF  HZ3   H  HCR6   0   0.239  17.0407  66.0841  95.8639
 0AF  H1    H  HOH1   0   0.471  19.6317  70.4550  94.4768
 0AF  HH2   H  HCR6   0   0.248  19.2226  67.2053  95.6522

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
 0AF  N    CA    single    1.458  0.019  1.458
 0AF  N    HN1   single    0.890  0.020  1.040
 0AF  N    HN2   single    0.890  0.020  1.040
 0AF  CA   C     single    1.525  0.021  1.525
 0AF  CA   CB    single    1.530  0.020  1.530
 0AF  CA   HA    single    0.970  0.020  0.970
 0AF  C    O     deloc     1.231  0.020  1.231
 0AF  C    OXT   deloc     1.250  0.020  1.250
 0AF  CB   CG    single    1.496  0.020  1.496
 0AF  CB   HBC1  single    0.970  0.020  1.090
 0AF  CB   HBC2  single    0.970  0.020  1.090
 0AF  CG   CD1   aromatic  1.367  0.020  1.367
 0AF  CG   CD2   aromatic  1.434  0.020  1.434
 0AF  CD1  NE1   aromatic  1.366  0.020  1.366
 0AF  CD1  HD1   single    0.930  0.020  1.080
 0AF  CD2  CE2   aromatic  1.412  0.020  1.412
 0AF  CD2  CE3   aromatic  1.403  0.020  1.403
 0AF  NE1  CE2   aromatic  1.368  0.020  1.368
 0AF  NE1  HE1   single    0.860  0.020  1.020
 0AF  CE2  CZ2   aromatic  1.402  0.020  1.402
 0AF  CE3  CZ3   aromatic  1.377  0.020  1.377
 0AF  CE3  HE3   single    0.930  0.020  1.080
 0AF  CZ2  O1    single    1.355  0.020  1.355
 0AF  CZ2  CH2   aromatic  1.383  0.020  1.383
 0AF  O1   H1    single    0.850  0.020  0.980
 0AF  CZ3  CH2   aromatic  1.404  0.020  1.404
 0AF  CZ3  HZ3   single    0.930  0.020  1.080
 0AF  CH2  HH2   single    0.930  0.020  1.080

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
 0AF  HN2   N    HN1   104.07  3.000
 0AF  HN2   N    CA    108.07  3.000
 0AF  HN1   N    CA    108.35  3.000
 0AF  HA    CA   CB    109.00  3.000
 0AF  HA    CA   C     109.00  3.000
 0AF  CB    CA   C     110.10  1.900
 0AF  HA    CA   N     110.00  3.000
 0AF  CB    CA   N     110.50  1.700
 0AF  C     CA   N     111.00  2.800
 0AF  OXT   C    O     126.77  3.000
 0AF  OXT   C    CA    115.52  3.000
 0AF  O     C    CA    120.80  1.700
 0AF  HBC2  CB   HBC1  106.60  3.000
 0AF  HBC2  CB   CG    109.37  3.000
 0AF  HBC1  CB   CG    109.65  3.000
 0AF  HBC2  CB   CA    108.56  3.000
 0AF  HBC1  CB   CA    108.29  3.000
 0AF  CG    CB   CA    114.09  3.000
 0AF  CD2   CG   CD1   105.92  3.000
 0AF  CD2   CG   CB    127.25  3.000
 0AF  CD1   CG   CB    126.82  3.000
 0AF  HD1   CD1  NE1   120.26  3.000
 0AF  HD1   CD1  CG    129.26  3.000
 0AF  NE1   CD1  CG    110.48  3.000
 0AF  CE3   CD2  CE2   119.76  3.000
 0AF  CE3   CD2  CG    133.04  3.000
 0AF  CE2   CD2  CG    107.20  3.000
 0AF  HE1   NE1  CE2   126.97  3.000
 0AF  HE1   NE1  CD1   123.85  3.000
 0AF  CE2   NE1  CD1   109.03  3.000
 0AF  CZ2   CE2  NE1   131.06  3.000
 0AF  CZ2   CE2  CD2   121.57  3.000
 0AF  NE1   CE2  CD2   107.37  3.000
 0AF  HE3   CE3  CZ3   120.93  3.000
 0AF  HE3   CE3  CD2   120.68  3.000
 0AF  CZ3   CE3  CD2   118.39  3.000
 0AF  CH2   CZ2  O1    118.70  3.000
 0AF  CH2   CZ2  CE2   117.47  3.000
 0AF  O1    CZ2  CE2   123.82  3.000
 0AF  H1    O1   CZ2   111.79  3.000
 0AF  HZ3   CZ3  CH2   118.55  3.000
 0AF  HZ3   CZ3  CE3   119.90  3.000
 0AF  CH2   CZ3  CE3   121.54  3.000
 0AF  HH2   CH2  CZ3   119.92  3.000
 0AF  HH2   CH2  CZ2   118.82  3.000
 0AF  CZ3   CH2  CZ2   121.26  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
 0AF  CONST_01  CE2  NE1  CD1  CG     0.00   0.0  0
 0AF  CONST_02  NE1  CE2  CD2  CG     0.00   0.0  0
 0AF  CONST_03  CZ2  CE2  CD2  CG   180.00   0.0  0
 0AF  CONST_04  CZ3  CE3  CD2  CG   180.00   0.0  0
 0AF  CONST_05  CE2  CD2  CG   CD1    0.00   0.0  0
 0AF  CONST_06  CE3  CD2  CG   CD1  180.00   0.0  0
 0AF  CONST_07  CD2  CE2  NE1  CD1    0.00   0.0  0
 0AF  CONST_08  CZ2  CE2  NE1  CD1  180.00   0.0  0
 0AF  CONST_09  NE1  CD1  CG   CD2    0.00   0.0  0
 0AF  CONST_10  CH2  CZ2  CE2  CD2    0.00   0.0  0
 0AF  CONST_11  CH2  CZ3  CE3  CD2    0.00   0.0  0
 0AF  CONST_12  CE3  CD2  CE2  NE1  180.00   0.0  0
 0AF  CONST_13  CH2  CZ2  CE2  NE1  180.00   0.0  0
 0AF  CONST_14  CZ3  CE3  CD2  CE2    0.00   0.0  0
 0AF  CONST_15  CZ3  CH2  CZ2  CE2    0.00   0.0  0
 0AF  CONST_16  CZ2  CE2  CD2  CE3    0.00   0.0  0
 0AF  CONST_17  CZ2  CH2  CZ3  CE3    0.00   0.0  0
 0AF  CONST_18  NE1  CD1  CG   CB   180.00   0.0  0
 0AF  CONST_19  CE2  CD2  CG   CB   180.00   0.0  0
 0AF  CONST_20  CE3  CD2  CG   CB     0.00   0.0  0
 0AF  CONST_21  O1   CZ2  CE2  CD2  180.00   0.0  0
 0AF  CONST_22  O1   CZ2  CE2  NE1    0.00   0.0  0
 0AF  CONST_23  CZ3  CH2  CZ2  O1   180.00   0.0  0
 0AF  CONST_24  HE1  NE1  CD1  CG   180.00   0.0  0
 0AF  CONST_25  HE3  CE3  CD2  CG     0.00   0.0  0
 0AF  CONST_26  HD1  CD1  CG   CD2  180.00   0.0  0
 0AF  CONST_27  HZ3  CZ3  CE3  CD2  180.00   0.0  0
 0AF  CONST_28  HH2  CH2  CZ2  CE2  180.00   0.0  0
 0AF  Var_01    CD1  CG   CB   CA    90.38  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
 0AF  chir_01  CA  N  C  CB  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
 0AF  plan-1  CB   0.020
 0AF  plan-1  CG   0.020
 0AF  plan-1  CD1  0.020
 0AF  plan-1  CD2  0.020
 0AF  plan-1  NE1  0.020
 0AF  plan-1  CE2  0.020
 0AF  plan-1  CE3  0.020
 0AF  plan-1  CZ2  0.020
 0AF  plan-1  O1   0.020
 0AF  plan-1  CZ3  0.020
 0AF  plan-1  CH2  0.020
 0AF  plan-1  HD1  0.020
 0AF  plan-1  HE1  0.020
 0AF  plan-1  HE3  0.020
 0AF  plan-1  HZ3  0.020
 0AF  plan-1  HH2  0.020
 0AF  plan-2  CA   0.020
 0AF  plan-2  C    0.020
 0AF  plan-2  O    0.020
 0AF  plan-2  OXT  0.020

