# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 00:06:41 2022
#   Inital geometry file: a 73 line input string
#   Ligand name: 2-hydroxy-L-tryptophan
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](Cc1c(O)[nH]c2ccccc12)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
 TRO  TRO  '2-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_TRO
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
 TRO  N    N  NH2    0  -0.800   8.6847  15.6651  115.6447
 TRO  CA   C  CH1    0  -0.203   9.4308  16.3714  114.6159
 TRO  CB   C  CH2    0  -0.497   8.4860  16.8055  113.4895
 TRO  CG   C  CR5    0  -0.054   7.7484  15.6773  112.8425
 TRO  CD1  C  CR5    0   0.455   8.1544  14.9433  111.7593
 TRO  OD1  O  OH1    0  -0.612   9.2991  15.0936  111.0879
 TRO  NE1  N  NR15   0  -0.754   7.2220  13.9982  111.4265
 TRO  CE2  C  CR56   0   0.341   6.1696  14.0927  112.3006
 TRO  CZ2  C  CR16   0  -0.298   4.9900  13.3630  112.3650
 TRO  CH2  C  CR16   0  -0.297   4.0863  13.6906  113.3640
 TRO  CZ3  C  CR16   0  -0.265   4.3618  14.7205  114.2729
 TRO  CE3  C  CR16   0  -0.384   5.5431  15.4404  114.2051
 TRO  CD2  C  CR56   0   0.043   6.4724  15.1349  113.2061
 TRO  C    C  C      0   0.407  10.2067  17.5722  115.2160
 TRO  O    O  O      0  -0.601  10.3684  17.5858  116.4530
 TRO  OXT  O  OC    -1  -0.608  10.6432  18.4096  114.4005
 TRO  H    H  HNH2   0   0.329   9.2799  15.5500  116.4536
 TRO  H2   H  HNH2   0   0.332   8.4455  14.7382  115.3173
 TRO  HA   H  HCH1   0   0.187  10.2013  15.7294  114.1507
 TRO  HB2  H  HCH2   0   0.212   7.7617  17.5176  113.8987
 TRO  HB3  H  HCH2   0   0.223   9.0653  17.3495  112.7429
 TRO  HD1  H  HOH1   0   0.482   9.3226  14.5619  110.2839
 TRO  HE1  H  HNR5   0   0.410   7.3076  13.3217  110.6841
 TRO  HZ2  H  HCR6   0   0.251   4.7821  12.5681  111.6595
 TRO  HH2  H  HCR6   0   0.239   3.1571  13.1409  113.4416
 TRO  HZ3  H  HCR6   0   0.236   3.6385  14.9529  115.0444
 TRO  HE3  H  HCR6   0   0.228   5.7497  16.2245  114.9230

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
 TRO  N    CA   single    1.458  0.019  1.458
 TRO  N    H    single    0.860  0.020  0.860
 TRO  N    H2   single    0.890  0.020  1.040
 TRO  CA   CB   single    1.530  0.020  1.530
 TRO  CA   C    single    1.525  0.021  1.525
 TRO  CA   HA   single    0.970  0.020  0.970
 TRO  CB   CG   single    1.495  0.020  1.495
 TRO  CB   HB2  single    0.970  0.020  1.090
 TRO  CB   HB3  single    0.970  0.020  1.090
 TRO  CG   CD1  aromatic  1.370  0.020  1.370
 TRO  CG   CD2  aromatic  1.433  0.020  1.433
 TRO  CD1  OD1  single    1.336  0.020  1.336
 TRO  CD1  NE1  aromatic  1.369  0.020  1.369
 TRO  OD1  HD1  single    0.850  0.020  0.980
 TRO  NE1  CE2  aromatic  1.371  0.020  1.371
 TRO  NE1  HE1  single    0.860  0.020  1.020
 TRO  CE2  CZ2  aromatic  1.389  0.020  1.389
 TRO  CE2  CD2  aromatic  1.414  0.020  1.414
 TRO  CZ2  CH2  aromatic  1.386  0.020  1.386
 TRO  CZ2  HZ2  single    0.930  0.020  1.080
 TRO  CH2  CZ3  aromatic  1.401  0.020  1.401
 TRO  CH2  HH2  single    0.930  0.020  1.080
 TRO  CZ3  CE3  aromatic  1.385  0.020  1.385
 TRO  CZ3  HZ3  single    0.930  0.020  1.080
 TRO  CE3  CD2  aromatic  1.398  0.020  1.398
 TRO  CE3  HE3  single    0.930  0.020  1.080
 TRO  C    O    deloc     1.231  0.020  1.231
 TRO  C    OXT  deloc     1.248  0.020  1.248

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
 TRO  H2   N    H    107.08  3.000
 TRO  H2   N    CA   109.71  3.000
 TRO  H    N    CA   114.00  3.000
 TRO  HA   CA   C    109.00  3.000
 TRO  HA   CA   CB   109.00  3.000
 TRO  C    CA   CB   110.10  1.900
 TRO  HA   CA   N    110.00  3.000
 TRO  C    CA   N    111.00  2.800
 TRO  CB   CA   N    110.50  1.700
 TRO  HB3  CB   HB2  106.43  3.000
 TRO  HB3  CB   CG   110.01  3.000
 TRO  HB2  CB   CG   109.03  3.000
 TRO  HB3  CB   CA   108.48  3.000
 TRO  HB2  CB   CA   108.50  3.000
 TRO  CG   CB   CA   114.10  3.000
 TRO  CD2  CG   CD1  105.17  3.000
 TRO  CD2  CG   CB   127.94  3.000
 TRO  CD1  CG   CB   126.89  3.000
 TRO  NE1  CD1  OD1  122.64  3.000
 TRO  NE1  CD1  CG   111.12  3.000
 TRO  OD1  CD1  CG   126.24  3.000
 TRO  HD1  OD1  CD1  112.21  3.000
 TRO  HE1  NE1  CE2  125.51  3.000
 TRO  HE1  NE1  CD1  125.78  3.000
 TRO  CE2  NE1  CD1  108.68  3.000
 TRO  CD2  CE2  CZ2  122.66  3.000
 TRO  CD2  CE2  NE1  107.14  3.000
 TRO  CZ2  CE2  NE1  130.19  3.000
 TRO  HZ2  CZ2  CH2  121.18  3.000
 TRO  HZ2  CZ2  CE2  121.24  3.000
 TRO  CH2  CZ2  CE2  117.59  3.000
 TRO  HH2  CH2  CZ3  119.71  3.000
 TRO  HH2  CH2  CZ2  119.43  3.000
 TRO  CZ3  CH2  CZ2  120.86  3.000
 TRO  HZ3  CZ3  CE3  119.54  3.000
 TRO  HZ3  CZ3  CH2  119.26  3.000
 TRO  CE3  CZ3  CH2  121.21  3.000
 TRO  HE3  CE3  CD2  120.33  3.000
 TRO  HE3  CE3  CZ3  120.44  3.000
 TRO  CD2  CE3  CZ3  119.23  3.000
 TRO  CE3  CD2  CE2  118.45  3.000
 TRO  CE3  CD2  CG   133.65  3.000
 TRO  CE2  CD2  CG   107.89  3.000
 TRO  OXT  C    O    126.54  3.000
 TRO  OXT  C    CA   116.22  3.000
 TRO  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
 TRO  CONST_01  CE2  NE1  CD1  CG     0.00   0.0  0
 TRO  CONST_02  NE1  CE2  CD2  CG     0.00   0.0  0
 TRO  CONST_03  CZ2  CE2  CD2  CG   180.00   0.0  0
 TRO  CONST_04  CZ3  CE3  CD2  CG   180.00   0.0  0
 TRO  CONST_05  CE2  CD2  CG   CD1    0.00   0.0  0
 TRO  CONST_06  CE3  CD2  CG   CD1  180.00   0.0  0
 TRO  CONST_07  CZ2  CE2  NE1  CD1  180.00   0.0  0
 TRO  CONST_08  CD2  CE2  NE1  CD1    0.00   0.0  0
 TRO  CONST_09  CD2  CG   CD1  NE1    0.00   0.0  0
 TRO  CONST_10  CH2  CZ2  CE2  NE1  180.00   0.0  0
 TRO  CONST_11  CE3  CD2  CE2  NE1  180.00   0.0  0
 TRO  CONST_12  CZ3  CH2  CZ2  CE2    0.00   0.0  0
 TRO  CONST_13  CZ3  CE3  CD2  CE2    0.00   0.0  0
 TRO  CONST_14  CE3  CD2  CE2  CZ2    0.00   0.0  0
 TRO  CONST_15  CE3  CZ3  CH2  CZ2    0.00   0.0  0
 TRO  CONST_16  CD2  CE2  CZ2  CH2    0.00   0.0  0
 TRO  CONST_17  CD2  CE3  CZ3  CH2    0.00   0.0  0
 TRO  CONST_18  NE1  CD1  CG   CB   180.00   0.0  0
 TRO  CONST_19  CE2  CD2  CG   CB   180.00   0.0  0
 TRO  CONST_20  CE3  CD2  CG   CB     0.00   0.0  0
 TRO  CONST_21  CD2  CG   CD1  OD1  180.00   0.0  0
 TRO  CONST_22  CE2  NE1  CD1  OD1  180.00   0.0  0
 TRO  CONST_23  HE1  NE1  CD1  CG   180.00   0.0  0
 TRO  CONST_24  HE3  CE3  CD2  CG     0.00   0.0  0
 TRO  CONST_25  HZ2  CZ2  CE2  NE1    0.00   0.0  0
 TRO  CONST_26  HH2  CH2  CZ2  CE2  180.00   0.0  0
 TRO  CONST_27  HZ3  CZ3  CH2  CZ2  180.00   0.0  0
 TRO  Var_01    CD1  CG   CB   CA   -90.12  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
 TRO  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
 TRO  plan-1  CB   0.020
 TRO  plan-1  CG   0.020
 TRO  plan-1  CD1  0.020
 TRO  plan-1  OD1  0.020
 TRO  plan-1  NE1  0.020
 TRO  plan-1  CE2  0.020
 TRO  plan-1  CZ2  0.020
 TRO  plan-1  CH2  0.020
 TRO  plan-1  CZ3  0.020
 TRO  plan-1  CE3  0.020
 TRO  plan-1  CD2  0.020
 TRO  plan-1  HE1  0.020
 TRO  plan-1  HZ2  0.020
 TRO  plan-1  HH2  0.020
 TRO  plan-1  HZ3  0.020
 TRO  plan-1  HE3  0.020
 TRO  plan-2  CA   0.020
 TRO  plan-2  C    0.020
 TRO  plan-2  O    0.020
 TRO  plan-2  OXT  0.020

