# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 20:13:52 2022
#   Inital geometry file: a 71 line input string
#   Ligand name: 6-bromo-L-tryptophan
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](Cc1c[nH]c2cc(Br)ccc12)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
 BTR  BTR  '6-bromo-L-tryptophan     '  L-peptide  26  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_BTR
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
 BTR  N    N   NH2    0  -0.788   0.7160  4.9405   3.2868
 BTR  CA   C   CH1    0  -0.213   0.4792  5.0555   1.8565
 BTR  C    C   C      0   0.396   1.2836  4.0854   0.9559
 BTR  O    O   O      0  -0.618   0.9124  4.0243  -0.2371
 BTR  OXT  O   OC    -1  -0.599   2.2276  3.4608   1.4765
 BTR  CB   C   CH2    0  -0.512   0.7133  6.5111   1.4158
 BTR  CG   C   CR5    0   0.004   2.0999  7.0120   1.6651
 BTR  CD1  C   CR15   0  -0.081   2.5484  7.6485   2.7891
 BTR  NE1  N   NR15   0  -0.688   3.8752  7.9624   2.6650
 BTR  CE2  C   CR5    0   0.360   4.3215  7.5419   1.4509
 BTR  CD2  C   CR5    0   0.024   3.2329  6.9278   0.7909
 BTR  CE3  C   C1     0  -0.353   3.4317  6.4107  -0.4929
 BTR  CZ3  C   C1     0  -0.246   4.6738  6.5171  -1.0866
 BTR  CH2  C   C      0  -0.137   5.7267  7.1396  -0.3990
 BTR  BR2  BR  BR     0  -0.071   7.4109  7.2759  -1.2567
 BTR  CZ2  C   C1     0  -0.279   5.5845  7.6573   0.8714
 BTR  H    H   HNH2   0   0.327   1.7182  4.9561   3.4374
 BTR  H2   H   HNH2   0   0.332   0.4308  4.0170   3.5896
 BTR  HA   H   HCH1   0   0.214  -0.5837  4.8528   1.6837
 BTR  HB2  H   HCH2   0   0.229   0.4695  6.6036   0.3557
 BTR  HB3  H   HCH2   0   0.229   0.0042  7.1456   1.9531
 BTR  HD1  H   HCR5   0   0.278   2.0072  7.9176   3.6828
 BTR  HE1  H   HNR5   0   0.408   4.4236  8.4431   3.3586
 BTR  HE3  H   H      0   0.245   2.6255  5.9096  -1.0129
 BTR  HZ3  H   H      0   0.264   4.8325  6.1172  -2.0791
 BTR  HZ2  H   H      0   0.278   6.4026  8.1337   1.3960

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
 BTR  N    CA   single    1.458  0.019  1.458
 BTR  N    H    single    0.860  0.020  0.860
 BTR  N    H2   single    0.890  0.020  1.040
 BTR  CA   C    single    1.525  0.021  1.525
 BTR  CA   CB   single    1.530  0.020  1.530
 BTR  CA   HA   single    0.970  0.020  0.970
 BTR  C    O    deloc     1.231  0.020  1.231
 BTR  C    OXT  deloc     1.246  0.020  1.246
 BTR  CB   CG   single    1.495  0.020  1.495
 BTR  CB   HB2  single    0.970  0.020  1.090
 BTR  CB   HB3  single    0.970  0.020  1.090
 BTR  CG   CD1  aromatic  1.367  0.020  1.367
 BTR  CG   CD2  aromatic  1.433  0.020  1.433
 BTR  CD1  NE1  aromatic  1.369  0.020  1.369
 BTR  CD1  HD1  single    0.930  0.020  1.080
 BTR  NE1  CE2  aromatic  1.360  0.020  1.360
 BTR  NE1  HE1  single    0.860  0.020  1.020
 BTR  CE2  CD2  aromatic  1.413  0.020  1.413
 BTR  CE2  CZ2  aromatic  1.394  0.020  1.394
 BTR  CD2  CE3  aromatic  1.398  0.020  1.398
 BTR  CE3  CZ3  aromatic  1.381  0.020  1.381
 BTR  CE3  HE3  single    0.930  0.020  1.080
 BTR  CZ3  CH2  aromatic  1.403  0.020  1.403
 BTR  CZ3  HZ3  single    0.930  0.020  1.080
 BTR  CH2  BR2  single    1.895  0.020  1.895
 BTR  CH2  CZ2  aromatic  1.379  0.020  1.379
 BTR  CZ2  HZ2  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
 BTR  H2   N    H    104.36  3.000
 BTR  H2   N    CA   108.68  3.000
 BTR  H    N    CA   114.00  3.000
 BTR  HA   CA   CB   109.00  3.000
 BTR  HA   CA   C    109.00  3.000
 BTR  CB   CA   C    110.10  1.900
 BTR  HA   CA   N    110.00  3.000
 BTR  CB   CA   N    110.50  1.700
 BTR  C    CA   N    111.00  2.800
 BTR  OXT  C    O    126.79  3.000
 BTR  OXT  C    CA   117.68  3.000
 BTR  O    C    CA   120.80  1.700
 BTR  HB3  CB   HB2  106.46  3.000
 BTR  HB3  CB   CG   108.98  3.000
 BTR  HB2  CB   CG   109.92  3.000
 BTR  HB3  CB   CA   108.04  3.000
 BTR  HB2  CB   CA   108.93  3.000
 BTR  CG   CB   CA   114.22  3.000
 BTR  CD2  CG   CD1  105.63  3.000
 BTR  CD2  CG   CB   127.70  3.000
 BTR  CD1  CG   CB   126.67  3.000
 BTR  HD1  CD1  NE1  120.27  3.000
 BTR  HD1  CD1  CG   129.23  3.000
 BTR  NE1  CD1  CG   110.49  3.000
 BTR  HE1  NE1  CE2  125.74  3.000
 BTR  HE1  NE1  CD1  125.11  3.000
 BTR  CE2  NE1  CD1  109.15  3.000
 BTR  CZ2  CE2  CD2  122.65  3.000
 BTR  CZ2  CE2  NE1  129.98  3.000
 BTR  CD2  CE2  NE1  107.36  3.000
 BTR  CE3  CD2  CE2  118.68  3.000
 BTR  CE3  CD2  CG   133.95  3.000
 BTR  CE2  CD2  CG   107.37  3.000
 BTR  HE3  CE3  CZ3  119.94  3.000
 BTR  HE3  CE3  CD2  120.43  3.000
 BTR  CZ3  CE3  CD2  119.62  3.000
 BTR  HZ3  CZ3  CH2  120.23  3.000
 BTR  HZ3  CZ3  CE3  119.87  3.000
 BTR  CH2  CZ3  CE3  119.90  3.000
 BTR  CZ2  CH2  BR2  118.79  3.000
 BTR  CZ2  CH2  CZ3  122.72  3.000
 BTR  BR2  CH2  CZ3  118.50  3.000
 BTR  HZ2  CZ2  CH2  122.26  3.000
 BTR  HZ2  CZ2  CE2  121.31  3.000
 BTR  CH2  CZ2  CE2  116.43  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
 BTR  CONST_01  CE2  NE1  CD1  CG     0.00   0.0  0
 BTR  CONST_02  NE1  CE2  CD2  CG     0.00   0.0  0
 BTR  CONST_03  CZ2  CE2  CD2  CG   180.00   0.0  0
 BTR  CONST_04  CZ3  CE3  CD2  CG   180.00   0.0  0
 BTR  CONST_05  CE2  CD2  CG   CD1    0.00   0.0  0
 BTR  CONST_06  CE3  CD2  CG   CD1  180.00   0.0  0
 BTR  CONST_07  CD2  CE2  NE1  CD1    0.00   0.0  0
 BTR  CONST_08  CZ2  CE2  NE1  CD1  180.00   0.0  0
 BTR  CONST_09  CD2  CG   CD1  NE1    0.00   0.0  0
 BTR  CONST_10  CE3  CD2  CE2  NE1  180.00   0.0  0
 BTR  CONST_11  CH2  CZ2  CE2  NE1  180.00   0.0  0
 BTR  CONST_12  CZ3  CE3  CD2  CE2    0.00   0.0  0
 BTR  CONST_13  CZ3  CH2  CZ2  CE2    0.00   0.0  0
 BTR  CONST_14  CH2  CZ2  CE2  CD2    0.00   0.0  0
 BTR  CONST_15  CH2  CZ3  CE3  CD2    0.00   0.0  0
 BTR  CONST_16  CZ2  CE2  CD2  CE3    0.00   0.0  0
 BTR  CONST_17  CZ2  CH2  CZ3  CE3    0.00   0.0  0
 BTR  CONST_18  NE1  CD1  CG   CB   180.00   0.0  0
 BTR  CONST_19  CE2  CD2  CG   CB   180.00   0.0  0
 BTR  CONST_20  CE3  CD2  CG   CB     0.00   0.0  0
 BTR  CONST_21  BR2  CH2  CZ2  CE2  180.00   0.0  0
 BTR  CONST_22  BR2  CH2  CZ3  CE3  180.00   0.0  0
 BTR  CONST_23  HE1  NE1  CD1  CG   180.00   0.0  0
 BTR  CONST_24  HE3  CE3  CD2  CG     0.00   0.0  0
 BTR  CONST_25  HZ2  CZ2  CE2  NE1    0.00   0.0  0
 BTR  CONST_26  HD1  CD1  NE1  CE2  180.00   0.0  0
 BTR  CONST_27  HZ3  CZ3  CE3  CD2  180.00   0.0  0
 BTR  Var_01    CD1  CG   CB   CA   -90.77  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
 BTR  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
 BTR  plan-1  CB   0.020
 BTR  plan-1  CG   0.020
 BTR  plan-1  CD1  0.020
 BTR  plan-1  NE1  0.020
 BTR  plan-1  CE2  0.020
 BTR  plan-1  CD2  0.020
 BTR  plan-1  CE3  0.020
 BTR  plan-1  CZ3  0.020
 BTR  plan-1  CH2  0.020
 BTR  plan-1  BR2  0.020
 BTR  plan-1  CZ2  0.020
 BTR  plan-1  HD1  0.020
 BTR  plan-1  HE1  0.020
 BTR  plan-1  HE3  0.020
 BTR  plan-1  HZ3  0.020
 BTR  plan-1  HZ2  0.020
 BTR  plan-2  CA   0.020
 BTR  plan-2  C    0.020
 BTR  plan-2  O    0.020
 BTR  plan-2  OXT  0.020

