# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 14:17:01 2021
#   Inital geometry file: a 77 line input string
#   Ligand name: alpha-methyl-L-tryptophan
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@](N)(Cc1c[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
 ZIQ  ZIQ  alpha-methyl-L-tryptophan  L-peptide  30  16  .  2022-03-29  2022-11-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_ZIQ
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
 ZIQ  N    N  NH2   0  -0.785  37.9061  -29.7545  -62.5467
 ZIQ  CA   C  CT    0  -0.060  39.2354  -29.2708  -62.8713
 ZIQ  CB   C  CH2   0  -0.509  39.6630  -28.0206  -62.0576
 ZIQ  CG   C  CR5   0  -0.002  39.7254  -28.2474  -60.5831
 ZIQ  CD2  C  CR56  0   0.008  38.6529  -28.1396  -59.6358
 ZIQ  CE3  C  CR16  0  -0.377  37.3031  -27.7763  -59.7308
 ZIQ  CZ3  C  CR16  0  -0.268  36.5299  -27.7619  -58.5871
 ZIQ  CH2  C  CR16  0  -0.285  37.0756  -28.1041  -57.3382
 ZIQ  CZ2  C  CR16  0  -0.305  38.4038  -28.4613  -57.2107
 ZIQ  CE2  C  CR56  0   0.354  39.1815  -28.4728  -58.3679
 ZIQ  NE1  N  NR15  0  -0.685  40.5014  -28.7655  -58.5433
 ZIQ  CD1  C  CR15  0  -0.071  40.8244  -28.6290  -59.8622
 ZIQ  C    C  CH3   0  -0.649  39.2694  -28.9345  -64.3634
 ZIQ  C1   C  C     0   0.578  40.2799  -30.3505  -62.6099
 ZIQ  O1   O  O     0  -0.453  41.4498  -30.2051  -62.8722
 ZIQ  O2   O  OH1   0  -0.578  39.7982  -31.4526  -62.0594
 ZIQ  H1   H  HNH2  0   0.354  37.8004  -29.8886  -61.5480
 ZIQ  H2   H  HNH2  0   0.349  37.2301  -29.0463  -62.8080
 ZIQ  H4   H  HCH2  0   0.250  40.6290  -27.6639  -62.4211
 ZIQ  H5   H  HCH2  0   0.248  38.9394  -27.2318  -62.2850
 ZIQ  H6   H  HCR6  0   0.241  36.8693  -27.5051  -60.6858
 ZIQ  H7   H  HCR6  0   0.246  35.4857  -27.4835  -58.6492
 ZIQ  H8   H  HCR6  0   0.249  36.4435  -28.0827  -56.4599
 ZIQ  H9   H  HCR6  0   0.259  38.8248  -28.7206  -56.2474
 ZIQ  H10  H  HNR5  0   0.409  41.1454  -29.0304  -57.8171
 ZIQ  H11  H  HCR5  0   0.281  41.8342  -28.8075  -60.1976
 ZIQ  H12  H  HCH3  0   0.240  38.5450  -28.1465  -64.5768
 ZIQ  H13  H  HCH3  0   0.239  40.2514  -28.5796  -64.6699
 ZIQ  H14  H  HCH3  0   0.246  39.0070  -29.8026  -64.9687
 ZIQ  H15  H  HOH1  0   0.479  40.5221  -32.0775  -61.8994

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
 ZIQ  C    CA   single    1.525  0.021  1.525
 ZIQ  O1   C1   double    1.208  0.020  1.208
 ZIQ  CA   C1   single    1.525  0.020  1.525
 ZIQ  CA   N    single    1.458  0.019  1.458
 ZIQ  CA   CB   single    1.530  0.020  1.530
 ZIQ  C1   O2   single    1.323  0.020  1.323
 ZIQ  CB   CG   single    1.493  0.020  1.493
 ZIQ  CG   CD1  aromatic  1.369  0.020  1.369
 ZIQ  CG   CD2  aromatic  1.435  0.020  1.435
 ZIQ  CD1  NE1  aromatic  1.365  0.020  1.365
 ZIQ  CE3  CD2  aromatic  1.401  0.020  1.401
 ZIQ  CE3  CZ3  aromatic  1.381  0.020  1.381
 ZIQ  CD2  CE2  aromatic  1.413  0.020  1.413
 ZIQ  NE1  CE2  aromatic  1.363  0.020  1.363
 ZIQ  CZ3  CH2  aromatic  1.405  0.020  1.405
 ZIQ  CE2  CZ2  aromatic  1.394  0.020  1.394
 ZIQ  CH2  CZ2  aromatic  1.381  0.020  1.381
 ZIQ  N    H1   single    0.890  0.020  1.040
 ZIQ  N    H2   single    0.890  0.020  1.040
 ZIQ  CB   H4   single    0.970  0.020  1.090
 ZIQ  CB   H5   single    0.970  0.020  1.090
 ZIQ  CE3  H6   single    0.930  0.020  1.080
 ZIQ  CZ3  H7   single    0.930  0.020  1.080
 ZIQ  CH2  H8   single    0.930  0.020  1.080
 ZIQ  CZ2  H9   single    0.930  0.020  1.080
 ZIQ  NE1  H10  single    0.860  0.020  1.020
 ZIQ  CD1  H11  single    0.930  0.020  1.080
 ZIQ  C    H12  single    0.970  0.020  1.090
 ZIQ  C    H13  single    0.970  0.020  1.090
 ZIQ  C    H14  single    0.970  0.020  1.090
 ZIQ  O2   H15  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
 ZIQ  H2   N    H1   106.08  3.000
 ZIQ  H2   N    CA   108.69  3.000
 ZIQ  H1   N    CA   111.11  3.000
 ZIQ  C1   CA   C    107.92  3.000
 ZIQ  C1   CA   CB   106.97  3.000
 ZIQ  C    CA   CB   110.10  1.900
 ZIQ  CB   CA   N    110.50  1.700
 ZIQ  C1   CA   N    110.68  3.000
 ZIQ  C    CA   N    111.00  2.800
 ZIQ  H5   CB   H4   106.28  3.000
 ZIQ  H5   CB   CG   110.02  3.000
 ZIQ  H4   CB   CG   109.96  3.000
 ZIQ  H5   CB   CA   106.83  3.000
 ZIQ  H4   CB   CA   109.42  3.000
 ZIQ  CG   CB   CA   114.01  3.000
 ZIQ  CD1  CG   CD2  105.87  3.000
 ZIQ  CD2  CG   CB   127.53  3.000
 ZIQ  CD1  CG   CB   126.59  3.000
 ZIQ  CE2  CD2  CE3  118.83  3.000
 ZIQ  CE2  CD2  CG   107.15  3.000
 ZIQ  CE3  CD2  CG   134.01  3.000
 ZIQ  H6   CE3  CZ3  120.22  3.000
 ZIQ  H6   CE3  CD2  120.70  3.000
 ZIQ  CZ3  CE3  CD2  119.08  3.000
 ZIQ  H7   CZ3  CH2  119.23  3.000
 ZIQ  H7   CZ3  CE3  119.70  3.000
 ZIQ  CH2  CZ3  CE3  121.08  3.000
 ZIQ  H8   CH2  CZ2  119.45  3.000
 ZIQ  H8   CH2  CZ3  119.31  3.000
 ZIQ  CZ2  CH2  CZ3  121.23  3.000
 ZIQ  H9   CZ2  CE2  121.30  3.000
 ZIQ  H9   CZ2  CH2  121.20  3.000
 ZIQ  CE2  CZ2  CH2  117.50  3.000
 ZIQ  NE1  CE2  CZ2  130.43  3.000
 ZIQ  CZ2  CE2  CD2  122.27  3.000
 ZIQ  NE1  CE2  CD2  107.30  3.000
 ZIQ  H10  NE1  CD1  124.92  3.000
 ZIQ  H10  NE1  CE2  125.69  3.000
 ZIQ  CD1  NE1  CE2  109.39  3.000
 ZIQ  H11  CD1  NE1  120.36  3.000
 ZIQ  H11  CD1  CG   129.34  3.000
 ZIQ  NE1  CD1  CG   110.29  3.000
 ZIQ  H14  C    H13  108.69  3.000
 ZIQ  H14  C    H12  107.85  3.000
 ZIQ  H13  C    H12  107.96  3.000
 ZIQ  H14  C    CA   111.16  3.000
 ZIQ  H13  C    CA   111.50  3.000
 ZIQ  H12  C    CA   109.55  3.000
 ZIQ  O2   C1   O1   122.92  3.000
 ZIQ  O2   C1   CA   114.32  3.000
 ZIQ  O1   C1   CA   122.75  3.000
 ZIQ  H15  O2   C1   109.49  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
 ZIQ  CONST_01  CE2  NE1  CD1  CG     0.00   0.0  0
 ZIQ  CONST_02  CZ3  CE3  CD2  CG   180.00   0.0  0
 ZIQ  CONST_03  NE1  CE2  CD2  CG     0.00   0.0  0
 ZIQ  CONST_04  CZ2  CE2  CD2  CG   180.00   0.0  0
 ZIQ  CONST_05  NE1  CD1  CG   CD2    0.00   0.0  0
 ZIQ  CONST_06  CH2  CZ3  CE3  CD2    0.00   0.0  0
 ZIQ  CONST_07  CD1  NE1  CE2  CD2    0.00   0.0  0
 ZIQ  CONST_08  CH2  CZ2  CE2  CD2    0.00   0.0  0
 ZIQ  CONST_09  CD1  CG   CD2  CE3  180.00   0.0  0
 ZIQ  CONST_10  NE1  CE2  CD2  CE3  180.00   0.0  0
 ZIQ  CONST_11  CZ2  CE2  CD2  CE3    0.00   0.0  0
 ZIQ  CONST_12  CZ2  CH2  CZ3  CE3    0.00   0.0  0
 ZIQ  CONST_13  CE2  CD2  CE3  CZ3    0.00   0.0  0
 ZIQ  CONST_14  CE2  CZ2  CH2  CZ3    0.00   0.0  0
 ZIQ  CONST_15  NE1  CE2  CZ2  CH2  180.00   0.0  0
 ZIQ  CONST_16  CD1  NE1  CE2  CZ2  180.00   0.0  0
 ZIQ  CONST_17  CD1  CG   CD2  CE2    0.00   0.0  0
 ZIQ  CONST_18  NE1  CD1  CG   CB   180.00   0.0  0
 ZIQ  CONST_19  CE3  CD2  CG   CB     0.00   0.0  0
 ZIQ  CONST_20  CE2  CD2  CG   CB   180.00   0.0  0
 ZIQ  CONST_21  H10  NE1  CD1  CG   180.00   0.0  0
 ZIQ  CONST_22  H6   CE3  CD2  CG     0.00   0.0  0
 ZIQ  CONST_23  H11  CD1  CG   CD2  180.00   0.0  0
 ZIQ  CONST_24  H7   CZ3  CE3  CD2  180.00   0.0  0
 ZIQ  CONST_25  H9   CZ2  CE2  CD2  180.00   0.0  0
 ZIQ  CONST_26  H8   CH2  CZ3  CE3  180.00   0.0  0
 ZIQ  CONST_27  H15  O2   C1   CA   180.00   0.0  0
 ZIQ  Var_01    CD1  CG   CB   CA    92.37  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
 ZIQ  chir_01  CA  C1  N  CB  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
 ZIQ  plan-1  CB   0.020
 ZIQ  plan-1  CG   0.020
 ZIQ  plan-1  CD2  0.020
 ZIQ  plan-1  CE3  0.020
 ZIQ  plan-1  CZ3  0.020
 ZIQ  plan-1  CH2  0.020
 ZIQ  plan-1  CZ2  0.020
 ZIQ  plan-1  CE2  0.020
 ZIQ  plan-1  NE1  0.020
 ZIQ  plan-1  CD1  0.020
 ZIQ  plan-1  H6   0.020
 ZIQ  plan-1  H7   0.020
 ZIQ  plan-1  H8   0.020
 ZIQ  plan-1  H9   0.020
 ZIQ  plan-1  H10  0.020
 ZIQ  plan-1  H11  0.020
 ZIQ  plan-2  CA   0.020
 ZIQ  plan-2  C1   0.020
 ZIQ  plan-2  O1   0.020
 ZIQ  plan-2  O2   0.020
 ZIQ  plan-2  H15  0.020

