# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 16:25:32 2022
#   Inital geometry file: a 75 line input string
#   Ligand name: N-hydroxy-L-tryptophanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NO
#
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
 6ZB  6ZB  N-hydroxy-L-tryptophanamide  ligand  29  16  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6ZB
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
 6ZB  O    O  O     0  -0.483   3.4286  -1.2566   0.7773
 6ZB  C    C  C     0   0.505   3.1013  -0.3454   0.0354
 6ZB  N03  N  NH1   0  -0.372   3.9471   0.6000  -0.4055
 6ZB  O04  O  OH1   0  -0.544   5.2827   0.5061  -0.1542
 6ZB  CA   C  CH1   0  -0.215   1.6621  -0.1533  -0.4399
 6ZB  N    N  NH2   0  -0.762   1.0973  -1.3637  -0.9932
 6ZB  CB   C  CH2   0  -0.547   0.8254   0.3436   0.7480
 6ZB  CG   C  CR5   0   0.036  -0.5575   0.7640   0.3754
 6ZB  CD2  C  CR56  0   0.035  -1.7284  -0.0540   0.2538
 6ZB  CE2  C  CR56  0   0.348  -2.7984   0.8000  -0.0974
 6ZB  NE1  N  NR15  0  -0.688  -2.2963   2.0646  -0.1894
 6ZB  CD1  C  CR15  0  -0.089  -0.9611   2.0408   0.1000
 6ZB  CE3  C  CR16  0  -0.360  -1.9838  -1.4200   0.4230
 6ZB  CZ3  C  CR16  0  -0.273  -3.2699  -1.8904   0.2468
 6ZB  CH2  C  CR16  0  -0.286  -4.3180  -1.0228  -0.1068
 6ZB  CZ2  C  CR16  0  -0.308  -4.0980   0.3292  -0.2842
 6ZB  H1   H  HNH1  0   0.416   3.6971   1.2556  -1.1317
 6ZB  H2   H  HOH1  0   0.478   5.4511   1.0599   0.6191
 6ZB  HA   H  HCH1  0   0.258   1.6302   0.6161  -1.2178
 6ZB  H    H  HNH2  0   0.352   1.6112  -1.6464  -1.8186
 6ZB  HN2  H  HNH2  0   0.341   1.1908  -2.1206  -0.3265
 6ZB  HB1  H  HCH2  0   0.245   0.7889  -0.4455   1.5059
 6ZB  HB2  H  HCH2  0   0.256   1.3444   1.1869   1.2118
 6ZB  HE1  H  HNR5  0   0.406  -2.8227   2.8914  -0.4151
 6ZB  HD1  H  HCR5  0   0.278  -0.3836   2.9526   0.0980
 6ZB  HE3  H  HCR6  0   0.227  -1.1841  -2.1004   0.6861
 6ZB  HZ3  H  HCR6  0   0.242  -3.4778  -2.9448   0.3778
 6ZB  HH2  H  HCR6  0   0.246  -5.3156  -1.4212  -0.2423
 6ZB  HZ2  H  HCR6  0   0.256  -4.9060   0.9977  -0.5547

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
 6ZB  NE1  CD1  aromatic  1.366  0.020  1.366
 6ZB  NE1  CE2  aromatic  1.364  0.020  1.364
 6ZB  CD1  CG   aromatic  1.367  0.020  1.367
 6ZB  CE2  CZ2  aromatic  1.395  0.020  1.395
 6ZB  CE2  CD2  aromatic  1.413  0.020  1.413
 6ZB  CZ2  CH2  aromatic  1.381  0.020  1.381
 6ZB  CG   CB   single    1.493  0.020  1.493
 6ZB  CG   CD2  aromatic  1.434  0.020  1.434
 6ZB  CB   CA   single    1.536  0.020  1.536
 6ZB  CD2  CE3  aromatic  1.400  0.020  1.400
 6ZB  O    C    double    1.220  0.020  1.220
 6ZB  CA   C    single    1.528  0.020  1.528
 6ZB  CA   N    single    1.446  0.020  1.446
 6ZB  CH2  CZ3  aromatic  1.406  0.020  1.406
 6ZB  C    N03  single    1.343  0.020  1.343
 6ZB  CE3  CZ3  aromatic  1.381  0.020  1.381
 6ZB  N03  O04  single    1.362  0.020  1.362
 6ZB  N03  H1   single    0.860  0.020  1.020
 6ZB  O04  H2   single    0.850  0.020  0.980
 6ZB  CA   HA   single    0.970  0.020  1.090
 6ZB  N    H    single    0.860  0.020  1.020
 6ZB  N    HN2  single    0.890  0.020  1.040
 6ZB  CB   HB1  single    0.970  0.020  1.090
 6ZB  CB   HB2  single    0.970  0.020  1.090
 6ZB  NE1  HE1  single    0.860  0.020  1.020
 6ZB  CD1  HD1  single    0.930  0.020  1.080
 6ZB  CE3  HE3  single    0.930  0.020  1.080
 6ZB  CZ3  HZ3  single    0.930  0.020  1.080
 6ZB  CH2  HH2  single    0.930  0.020  1.080
 6ZB  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
 6ZB  CA   C    N03  113.74  3.000
 6ZB  N03  C    O    123.82  3.000
 6ZB  CA   C    O    122.41  3.000
 6ZB  H1   N03  O04  114.84  3.000
 6ZB  H1   N03  C    122.49  3.000
 6ZB  O04  N03  C    120.56  3.000
 6ZB  H2   O04  N03  106.21  3.000
 6ZB  HA   CA   CB   107.84  3.000
 6ZB  HA   CA   N    107.77  3.000
 6ZB  CB   CA   N    110.74  3.000
 6ZB  HA   CA   C    109.69  3.000
 6ZB  N    CA   C    112.44  3.000
 6ZB  CB   CA   C    108.26  3.000
 6ZB  HN2  N    H    106.32  3.000
 6ZB  HN2  N    CA   109.74  3.000
 6ZB  H    N    CA   110.33  3.000
 6ZB  HB2  CB   HB1  106.15  3.000
 6ZB  HB2  CB   CG   109.17  3.000
 6ZB  HB1  CB   CG   110.18  3.000
 6ZB  HB2  CB   CA   108.61  3.000
 6ZB  HB1  CB   CA   108.69  3.000
 6ZB  CG   CB   CA   113.75  3.000
 6ZB  CD1  CG   CD2  105.94  3.000
 6ZB  CD2  CG   CB   128.11  3.000
 6ZB  CD1  CG   CB   125.94  3.000
 6ZB  CE3  CD2  CE2  118.78  3.000
 6ZB  CE3  CD2  CG   134.07  3.000
 6ZB  CE2  CD2  CG   107.14  3.000
 6ZB  CZ2  CE2  NE1  130.32  3.000
 6ZB  CZ2  CE2  CD2  122.33  3.000
 6ZB  NE1  CE2  CD2  107.36  3.000
 6ZB  HE1  NE1  CD1  124.97  3.000
 6ZB  HE1  NE1  CE2  125.79  3.000
 6ZB  CD1  NE1  CE2  109.23  3.000
 6ZB  HD1  CD1  NE1  120.51  3.000
 6ZB  HD1  CD1  CG   129.15  3.000
 6ZB  NE1  CD1  CG   110.33  3.000
 6ZB  HE3  CE3  CZ3  120.33  3.000
 6ZB  HE3  CE3  CD2  120.53  3.000
 6ZB  CZ3  CE3  CD2  119.14  3.000
 6ZB  HZ3  CZ3  CH2  119.23  3.000
 6ZB  HZ3  CZ3  CE3  119.68  3.000
 6ZB  CH2  CZ3  CE3  121.08  3.000
 6ZB  HH2  CH2  CZ2  119.40  3.000
 6ZB  HH2  CH2  CZ3  119.43  3.000
 6ZB  CZ2  CH2  CZ3  121.17  3.000
 6ZB  HZ2  CZ2  CH2  121.17  3.000
 6ZB  HZ2  CZ2  CE2  121.35  3.000
 6ZB  CH2  CZ2  CE2  117.49  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
 6ZB  CONST_01  CE2  NE1  CD1  CG     0.00   0.0  0
 6ZB  CONST_02  NE1  CE2  CD2  CG     0.00   0.0  0
 6ZB  CONST_03  CZ2  CE2  CD2  CG   180.00   0.0  0
 6ZB  CONST_04  CZ3  CE3  CD2  CG   180.00   0.0  0
 6ZB  CONST_05  CD1  NE1  CE2  CD2    0.00   0.0  0
 6ZB  CONST_06  CH2  CZ2  CE2  CD2    0.00   0.0  0
 6ZB  CONST_07  NE1  CD1  CG   CD2    0.00   0.0  0
 6ZB  CONST_08  CH2  CZ3  CE3  CD2    0.00   0.0  0
 6ZB  CONST_09  CZ3  CH2  CZ2  CE2    0.00   0.0  0
 6ZB  CONST_10  CD1  CG   CD2  CE2    0.00   0.0  0
 6ZB  CONST_11  CZ3  CE3  CD2  CE2    0.00   0.0  0
 6ZB  CONST_12  CH2  CZ2  CE2  NE1  180.00   0.0  0
 6ZB  CONST_13  CE3  CD2  CE2  NE1  180.00   0.0  0
 6ZB  CONST_14  CZ2  CE2  NE1  CD1  180.00   0.0  0
 6ZB  CONST_15  CE3  CD2  CG   CD1  180.00   0.0  0
 6ZB  CONST_16  CZ2  CE2  CD2  CE3    0.00   0.0  0
 6ZB  CONST_17  CZ2  CH2  CZ3  CE3    0.00   0.0  0
 6ZB  CONST_18  NE1  CD1  CG   CB   180.00   0.0  0
 6ZB  CONST_19  CE2  CD2  CG   CB   180.00   0.0  0
 6ZB  CONST_20  CE3  CD2  CG   CB     0.00   0.0  0
 6ZB  CONST_21  HE1  NE1  CD1  CG   180.00   0.0  0
 6ZB  CONST_22  HE3  CE3  CD2  CG     0.00   0.0  0
 6ZB  CONST_23  HZ2  CZ2  CE2  CD2  180.00   0.0  0
 6ZB  CONST_24  HD1  CD1  CG   CD2  180.00   0.0  0
 6ZB  CONST_25  HZ3  CZ3  CE3  CD2  180.00   0.0  0
 6ZB  CONST_26  HH2  CH2  CZ2  CE2  180.00   0.0  0
 6ZB  CONST_27  O04  N03  C    O      0.00   0.0  0
 6ZB  CONST_28  CA   C    N03  O04  180.00   0.0  0
 6ZB  CONST_29  H1   N03  C    O    180.00   0.0  0
 6ZB  Var_01    CD1  CG   CB   CA   -95.49  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
 6ZB  chir_01  CA  CB  C  N  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
 6ZB  plan-1  CB   0.020
 6ZB  plan-1  CG   0.020
 6ZB  plan-1  CD2  0.020
 6ZB  plan-1  CE2  0.020
 6ZB  plan-1  NE1  0.020
 6ZB  plan-1  CD1  0.020
 6ZB  plan-1  CE3  0.020
 6ZB  plan-1  CZ3  0.020
 6ZB  plan-1  CH2  0.020
 6ZB  plan-1  CZ2  0.020
 6ZB  plan-1  HE1  0.020
 6ZB  plan-1  HD1  0.020
 6ZB  plan-1  HE3  0.020
 6ZB  plan-1  HZ3  0.020
 6ZB  plan-1  HH2  0.020
 6ZB  plan-1  HZ2  0.020
 6ZB  plan-2  O    0.020
 6ZB  plan-2  C    0.020
 6ZB  plan-2  N03  0.020
 6ZB  plan-2  O04  0.020
 6ZB  plan-2  CA   0.020
 6ZB  plan-2  H1   0.020

