# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 00:46:58 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: L-tryptophanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](Cc1c[nH]c2ccccc12)C(N)=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
 LTN  LTN  'L-tryptophanamide        '  ligand  28  15  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_LTN
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
 LTN  NH3   N  NH2   0  -0.784   1.0912   1.2821   2.1391
 LTN  CA    C  CH1   0  -0.214  -0.0387   0.3931   1.9813
 LTN  CB    C  CH2   0  -0.552   0.2620  -0.9040   1.1900
 LTN  CG    C  CR5   0   0.013   0.7003  -0.6174  -0.2042
 LTN  CD2   C  CR56  0   0.033  -0.1418  -0.2722  -1.3122
 LTN  CE2   C  CR56  0   0.353   0.7032  -0.0323  -2.4188
 LTN  CE3   C  CR16  0  -0.375  -1.5268  -0.1540  -1.4758
 LTN  CD1   C  CR15  0  -0.086   1.9827  -0.5648  -0.6754
 LTN  NE1   N  NR15  0  -0.686   1.9866  -0.2187  -1.9975
 LTN  CZ2   C  CR16  0  -0.305   0.2025   0.3182  -3.6722
 LTN  CZ3   C  CR16  0  -0.269  -2.0274   0.1915  -2.7161
 LTN  CH2   C  CR16  0  -0.285  -1.1687   0.4264  -3.8031
 LTN  C     C  C     0   0.517  -0.5570  -0.0036   3.3559
 LTN  O     O  O     0  -0.493   0.2054  -0.2448   4.2811
 LTN  N     N  NH2   0  -0.798  -1.8882  -0.1198   3.4501
 LTN  HH31  H  HNH2  0   0.340   1.8387   0.7970   2.6216
 LTN  HH32  H  HNH2  0   0.351   1.4524   1.5186   1.2231
 LTN  HA    H  HCH1  0   0.255  -0.8206   0.9419   1.4463
 LTN  HB1   H  HCH2  0   0.253   1.0379  -1.4631   1.7209
 LTN  HB2   H  HCH2  0   0.244  -0.6292  -1.5395   1.1812
 LTN  HE3   H  HCR6  0   0.237  -2.1998  -0.3312  -0.6451
 LTN  HD1   H  HCR5  0   0.282   2.9090  -0.7603  -0.1577
 LTN  HE1   H  HNR5  0   0.408   2.8111  -0.1160  -2.5645
 LTN  HZ2   H  HCR6  0   0.258   0.8628   0.5010  -4.5107
 LTN  HZ3   H  HCR6  0   0.246  -3.0966   0.2836  -2.8569
 LTN  HH2   H  HCR6  0   0.249  -1.5896   0.6991  -4.7622
 LTN  HN1   H  HNH2  0   0.401  -2.3187  -0.4442   4.3011
 LTN  HN2   H  HNH2  0   0.406  -2.4972   0.1101   2.6842

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
 LTN  NH3  CA    single    1.446  0.020  1.446
 LTN  NH3  HH31  single    0.890  0.020  1.040
 LTN  NH3  HH32  single    0.890  0.020  1.040
 LTN  CA   CB    single    1.549  0.020  1.549
 LTN  CA   C     single    1.522  0.020  1.522
 LTN  CA   HA    single    0.970  0.020  1.090
 LTN  CB   CG    single    1.489  0.020  1.489
 LTN  CB   HB1   single    0.970  0.020  1.090
 LTN  CB   HB2   single    0.970  0.020  1.090
 LTN  CG   CD2   aromatic  1.434  0.020  1.434
 LTN  CG   CD1   aromatic  1.367  0.020  1.367
 LTN  CD2  CE2   aromatic  1.413  0.020  1.413
 LTN  CD2  CE3   aromatic  1.400  0.020  1.400
 LTN  CE2  NE1   aromatic  1.364  0.020  1.364
 LTN  CE2  CZ2   aromatic  1.394  0.020  1.394
 LTN  CE3  CZ3   aromatic  1.381  0.020  1.381
 LTN  CE3  HE3   single    0.930  0.020  1.080
 LTN  CD1  NE1   aromatic  1.367  0.020  1.367
 LTN  CD1  HD1   single    0.930  0.020  1.080
 LTN  NE1  HE1   single    0.860  0.020  1.020
 LTN  CZ2  CH2   aromatic  1.382  0.020  1.382
 LTN  CZ2  HZ2   single    0.930  0.020  1.080
 LTN  CZ3  CH2   aromatic  1.405  0.020  1.405
 LTN  CZ3  HZ3   single    0.930  0.020  1.080
 LTN  CH2  HH2   single    0.930  0.020  1.080
 LTN  C    O     double    1.223  0.020  1.223
 LTN  C    N     single    1.340  0.020  1.340
 LTN  N    HN1   single    0.860  0.020  1.020
 LTN  N    HN2   single    0.860  0.020  1.020

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
 LTN  HH32  NH3  HH31  106.22  3.000
 LTN  HH32  NH3  CA    108.88  3.000
 LTN  HH31  NH3  CA    109.52  3.000
 LTN  HA    CA   C     109.19  3.000
 LTN  HA    CA   CB    107.99  3.000
 LTN  C     CA   CB    108.02  3.000
 LTN  HA    CA   NH3   107.64  3.000
 LTN  C     CA   NH3   109.13  3.000
 LTN  CB    CA   NH3   114.76  3.000
 LTN  HB2   CB   HB1   106.54  3.000
 LTN  HB2   CB   CG    110.11  3.000
 LTN  HB1   CB   CG    110.12  3.000
 LTN  HB2   CB   CA    109.40  3.000
 LTN  HB1   CB   CA    108.53  3.000
 LTN  CG    CB   CA    111.98  3.000
 LTN  CD1   CG   CD2   105.98  3.000
 LTN  CD1   CG   CB    127.31  3.000
 LTN  CD2   CG   CB    126.65  3.000
 LTN  CE3   CD2  CE2   119.07  3.000
 LTN  CE3   CD2  CG    133.78  3.000
 LTN  CE2   CD2  CG    107.15  3.000
 LTN  CZ2   CE2  NE1   130.54  3.000
 LTN  CZ2   CE2  CD2   122.14  3.000
 LTN  NE1   CE2  CD2   107.32  3.000
 LTN  HE3   CE3  CZ3   120.27  3.000
 LTN  HE3   CE3  CD2   120.74  3.000
 LTN  CZ3   CE3  CD2   118.99  3.000
 LTN  HD1   CD1  NE1   120.51  3.000
 LTN  HD1   CD1  CG    129.26  3.000
 LTN  NE1   CD1  CG    110.23  3.000
 LTN  HE1   NE1  CD1   124.99  3.000
 LTN  HE1   NE1  CE2   125.69  3.000
 LTN  CD1   NE1  CE2   109.32  3.000
 LTN  HZ2   CZ2  CH2   121.24  3.000
 LTN  HZ2   CZ2  CE2   121.30  3.000
 LTN  CH2   CZ2  CE2   117.46  3.000
 LTN  HZ3   CZ3  CH2   119.26  3.000
 LTN  HZ3   CZ3  CE3   119.74  3.000
 LTN  CH2   CZ3  CE3   120.99  3.000
 LTN  HH2   CH2  CZ3   119.34  3.000
 LTN  HH2   CH2  CZ2   119.32  3.000
 LTN  CZ3   CH2  CZ2   121.34  3.000
 LTN  N     C    O     123.32  3.000
 LTN  N     C    CA    115.13  3.000
 LTN  O     C    CA    121.50  3.000
 LTN  HN2   N    HN1   117.29  3.000
 LTN  HN2   N    C     121.91  3.000
 LTN  HN1   N    C     120.80  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
 LTN  CONST_01  NE1  CE2  CD2  CG     0.00   0.0  0
 LTN  CONST_02  CZ2  CE2  CD2  CG   180.00   0.0  0
 LTN  CONST_03  CZ3  CE3  CD2  CG   180.00   0.0  0
 LTN  CONST_04  CE2  NE1  CD1  CG     0.00   0.0  0
 LTN  CONST_05  NE1  CD1  CG   CD2    0.00   0.0  0
 LTN  CONST_06  CD1  NE1  CE2  CD2    0.00   0.0  0
 LTN  CONST_07  CH2  CZ2  CE2  CD2    0.00   0.0  0
 LTN  CONST_08  CH2  CZ3  CE3  CD2    0.00   0.0  0
 LTN  CONST_09  CD1  CG   CD2  CE2    0.00   0.0  0
 LTN  CONST_10  CZ3  CE3  CD2  CE2    0.00   0.0  0
 LTN  CONST_11  CZ3  CH2  CZ2  CE2    0.00   0.0  0
 LTN  CONST_12  CD1  CG   CD2  CE3  180.00   0.0  0
 LTN  CONST_13  NE1  CE2  CD2  CE3  180.00   0.0  0
 LTN  CONST_14  CZ2  CE2  CD2  CE3    0.00   0.0  0
 LTN  CONST_15  CZ2  CH2  CZ3  CE3    0.00   0.0  0
 LTN  CONST_16  CZ2  CE2  NE1  CD1  180.00   0.0  0
 LTN  CONST_17  CH2  CZ2  CE2  NE1  180.00   0.0  0
 LTN  CONST_18  CE2  CD2  CG   CB   180.00   0.0  0
 LTN  CONST_19  CE3  CD2  CG   CB     0.00   0.0  0
 LTN  CONST_20  NE1  CD1  CG   CB   180.00   0.0  0
 LTN  CONST_21  HE3  CE3  CD2  CG     0.00   0.0  0
 LTN  CONST_22  HE1  NE1  CD1  CG   180.00   0.0  0
 LTN  CONST_23  HD1  CD1  CG   CD2  180.00   0.0  0
 LTN  CONST_24  HZ2  CZ2  CE2  CD2  180.00   0.0  0
 LTN  CONST_25  HZ3  CZ3  CE3  CD2  180.00   0.0  0
 LTN  CONST_26  HH2  CH2  CZ2  CE2  180.00   0.0  0
 LTN  CONST_27  HN1  N    C    CA   180.00   0.0  0
 LTN  CONST_28  HN2  N    C    CA     0.00   0.0  0
 LTN  Var_01    CD2  CG   CB   CA   -78.82  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
 LTN  chir_01  CA  NH3  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
 LTN  plan-1  CB   0.020
 LTN  plan-1  CG   0.020
 LTN  plan-1  CD2  0.020
 LTN  plan-1  CE2  0.020
 LTN  plan-1  CE3  0.020
 LTN  plan-1  CD1  0.020
 LTN  plan-1  NE1  0.020
 LTN  plan-1  CZ2  0.020
 LTN  plan-1  CZ3  0.020
 LTN  plan-1  CH2  0.020
 LTN  plan-1  HE3  0.020
 LTN  plan-1  HD1  0.020
 LTN  plan-1  HE1  0.020
 LTN  plan-1  HZ2  0.020
 LTN  plan-1  HZ3  0.020
 LTN  plan-1  HH2  0.020
 LTN  plan-2  CA   0.020
 LTN  plan-2  C    0.020
 LTN  plan-2  O    0.020
 LTN  plan-2  N    0.020
 LTN  plan-2  HN1  0.020
 LTN  plan-2  HN2  0.020

