# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 17 14:08:25 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: 2-(1H-indol-1-yl)ethanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCn1ccc2ccccc12
#
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
 0LH  0LH  2-(1H-indol-1-yl)ethanamine  ligand  24  12  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0LH
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
 0LH  CAG  C  CR15  0  -0.027   0.3988   1.9818   0.1378
 0LH  CAF  C  CR15  0  -0.427  -0.9238   2.1237  -0.1662
 0LH  CAJ  C  CR56  0   0.053  -1.4947   0.8153  -0.1158
 0LH  CAD  C  CR16  0  -0.349  -2.7798   0.3013  -0.3263
 0LH  CAB  C  CR16  0  -0.273  -2.9871  -1.0579  -0.1968
 0LH  CAC  C  CR16  0  -0.283  -1.9327  -1.9222   0.1427
 0LH  CAE  C  CR16  0  -0.309  -0.6542  -1.4442   0.3580
 0LH  CAK  C  CR56  0   0.364  -0.4479  -0.0707   0.2266
 0LH  NAL  N  NR5   0  -0.520   0.6934   0.6682   0.3849
 0LH  CAI  C  CH2   0  -0.322   2.0125   0.1381   0.6446
 0LH  CAH  C  CH2   0  -0.288   2.6806  -0.4082  -0.6130
 0LH  NAA  N  NH2   0  -0.800   3.9931  -0.9302  -0.2742
 0LH  H1   H  HCR5  0   0.282   1.1730   2.7305   0.2050
 0LH  H2   H  HCR5  0   0.246  -1.4284   3.0494  -0.3924
 0LH  H3   H  HCR6  0   0.245  -3.5993   0.9595  -0.5886
 0LH  H4   H  HCR6  0   0.245  -3.9754  -1.4680  -0.3615
 0LH  H5   H  HCR6  0   0.248  -2.1240  -2.9835   0.2347
 0LH  H6   H  HCR6  0   0.259   0.1535  -2.1190   0.6141
 0LH  H7   H  HCH2  0   0.264   2.6242   0.9317   1.0736
 0LH  H8   H  HCH2  0   0.253   1.9313  -0.6456   1.4018
 0LH  H9   H  HCH2  0   0.207   2.0149  -1.1425  -1.0870
 0LH  H10  H  HCH2  0   0.232   2.8027   0.4089  -1.3274
 0LH  H11  H  HNH2  0   0.344   3.8907  -1.8045   0.2263
 0LH  H12  H  HNH2  0   0.355   4.4928  -1.1592  -1.1231

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
 0LH  CAI  CAH  single    1.525  0.020  1.525
 0LH  CAI  NAL  single    1.445  0.020  1.445
 0LH  CAH  NAA  single    1.453  0.020  1.453
 0LH  CAE  CAC  aromatic  1.382  0.020  1.382
 0LH  CAE  CAK  aromatic  1.395  0.020  1.395
 0LH  NAL  CAK  aromatic  1.369  0.020  1.369
 0LH  NAL  CAG  aromatic  1.369  0.020  1.369
 0LH  CAC  CAB  aromatic  1.405  0.020  1.405
 0LH  CAK  CAJ  aromatic  1.413  0.020  1.413
 0LH  CAG  CAF  aromatic  1.364  0.020  1.364
 0LH  CAB  CAD  aromatic  1.381  0.020  1.381
 0LH  CAJ  CAF  aromatic  1.428  0.020  1.428
 0LH  CAJ  CAD  aromatic  1.400  0.020  1.400
 0LH  CAG  H1   single    0.930  0.020  1.080
 0LH  CAF  H2   single    0.930  0.020  1.080
 0LH  CAD  H3   single    0.930  0.020  1.080
 0LH  CAB  H4   single    0.930  0.020  1.080
 0LH  CAC  H5   single    0.930  0.020  1.080
 0LH  CAE  H6   single    0.930  0.020  1.080
 0LH  CAI  H7   single    0.970  0.020  1.090
 0LH  CAI  H8   single    0.970  0.020  1.090
 0LH  CAH  H9   single    0.970  0.020  1.090
 0LH  CAH  H10  single    0.970  0.020  1.090
 0LH  NAA  H11  single    0.890  0.020  1.040
 0LH  NAA  H12  single    0.890  0.020  1.040

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
 0LH  H1   CAG  NAL  120.01  3.000
 0LH  H1   CAG  CAF  129.58  3.000
 0LH  NAL  CAG  CAF  110.41  3.000
 0LH  H2   CAF  CAJ  127.35  3.000
 0LH  H2   CAF  CAG  126.13  3.000
 0LH  CAJ  CAF  CAG  106.51  3.000
 0LH  CAK  CAJ  CAD  119.09  3.000
 0LH  CAD  CAJ  CAF  134.25  3.000
 0LH  CAK  CAJ  CAF  106.66  3.000
 0LH  H3   CAD  CAB  120.47  3.000
 0LH  H3   CAD  CAJ  120.52  3.000
 0LH  CAB  CAD  CAJ  119.01  3.000
 0LH  H4   CAB  CAC  119.26  3.000
 0LH  H4   CAB  CAD  119.71  3.000
 0LH  CAC  CAB  CAD  121.03  3.000
 0LH  H5   CAC  CAE  119.30  3.000
 0LH  H5   CAC  CAB  119.41  3.000
 0LH  CAE  CAC  CAB  121.28  3.000
 0LH  H6   CAE  CAK  121.69  3.000
 0LH  H6   CAE  CAC  120.75  3.000
 0LH  CAK  CAE  CAC  117.56  3.000
 0LH  NAL  CAK  CAE  130.08  3.000
 0LH  NAL  CAK  CAJ  107.89  3.000
 0LH  CAE  CAK  CAJ  122.03  3.000
 0LH  CAI  NAL  CAK  125.72  3.000
 0LH  CAK  NAL  CAG  108.53  3.000
 0LH  CAI  NAL  CAG  125.52  3.000
 0LH  H8   CAI  H7   106.92  3.000
 0LH  H8   CAI  CAH  110.31  3.000
 0LH  H7   CAI  CAH  109.85  3.000
 0LH  H8   CAI  NAL  108.65  3.000
 0LH  H7   CAI  NAL  108.42  3.000
 0LH  CAH  CAI  NAL  112.52  3.000
 0LH  H10  CAH  H9   106.59  3.000
 0LH  H10  CAH  NAA  108.69  3.000
 0LH  H9   CAH  NAA  114.07  3.000
 0LH  H10  CAH  CAI  108.68  3.000
 0LH  H9   CAH  CAI  109.25  3.000
 0LH  NAA  CAH  CAI  109.40  3.000
 0LH  H12  NAA  H11  105.63  3.000
 0LH  H12  NAA  CAH  109.39  3.000
 0LH  H11  NAA  CAH  109.53  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
 0LH  CONST_01  CAE  CAK  NAL  CAG   180.00   0.0  0
 0LH  CONST_02  CAJ  CAK  NAL  CAG     0.00   0.0  0
 0LH  CONST_03  CAK  CAJ  CAF  CAG     0.00   0.0  0
 0LH  CONST_04  CAD  CAJ  CAF  CAG   180.00   0.0  0
 0LH  CONST_05  CAK  NAL  CAG  CAF     0.00   0.0  0
 0LH  CONST_06  CAE  CAK  CAJ  CAF   180.00   0.0  0
 0LH  CONST_07  NAL  CAK  CAJ  CAF     0.00   0.0  0
 0LH  CONST_08  CAB  CAD  CAJ  CAF   180.00   0.0  0
 0LH  CONST_09  CAC  CAE  CAK  CAJ     0.00   0.0  0
 0LH  CONST_10  NAL  CAG  CAF  CAJ     0.00   0.0  0
 0LH  CONST_11  CAC  CAB  CAD  CAJ     0.00   0.0  0
 0LH  CONST_12  CAE  CAC  CAB  CAD     0.00   0.0  0
 0LH  CONST_13  CAE  CAK  CAJ  CAD     0.00   0.0  0
 0LH  CONST_14  NAL  CAK  CAJ  CAD   180.00   0.0  0
 0LH  CONST_15  CAK  CAE  CAC  CAB     0.00   0.0  0
 0LH  CONST_16  CAK  CAJ  CAD  CAB     0.00   0.0  0
 0LH  CONST_17  NAL  CAK  CAE  CAC   180.00   0.0  0
 0LH  CONST_18  CAI  NAL  CAG  CAF   180.00   0.0  0
 0LH  CONST_19  CAI  NAL  CAK  CAJ   180.00   0.0  0
 0LH  CONST_20  CAI  NAL  CAK  CAE     0.00   0.0  0
 0LH  CONST_21  H3   CAD  CAJ  CAF     0.00   0.0  0
 0LH  CONST_22  H6   CAE  CAK  CAJ   180.00   0.0  0
 0LH  CONST_23  H1   CAG  CAF  CAJ   180.00   0.0  0
 0LH  CONST_24  H4   CAB  CAD  CAJ   180.00   0.0  0
 0LH  CONST_25  H5   CAC  CAB  CAD   180.00   0.0  0
 0LH  CONST_26  H2   CAF  CAJ  CAD     0.00   0.0  0
 0LH  Var_01    CAH  CAI  NAL  CAG   -95.09  30.0  2
 0LH  Var_02    NAA  CAH  CAI  NAL  -179.60  30.0  3
 0LH  Var_03    H11  NAA  CAH  CAI    73.43  30.0  3

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
 0LH  plan-1  CAG  0.020
 0LH  plan-1  CAF  0.020
 0LH  plan-1  CAJ  0.020
 0LH  plan-1  CAD  0.020
 0LH  plan-1  CAB  0.020
 0LH  plan-1  CAC  0.020
 0LH  plan-1  CAE  0.020
 0LH  plan-1  CAK  0.020
 0LH  plan-1  NAL  0.020
 0LH  plan-1  CAI  0.020
 0LH  plan-1  H1   0.020
 0LH  plan-1  H2   0.020
 0LH  plan-1  H3   0.020
 0LH  plan-1  H4   0.020
 0LH  plan-1  H5   0.020
 0LH  plan-1  H6   0.020

