# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 22 08:12:21 2020
#   Inital geometry file: a 68 line input string
#   Ligand name: 2-(1H-indol-3-yl)-N-methylethanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNCCc1c[nH]c2ccccc12
#
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
 1HU  1HU  2-(1H-indol-3-yl)-N-methylethanamine  ligand  27  13  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_1HU
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
 1HU  CAA  C  CH3   0  -0.517   4.5546  -1.0105  -0.7990
 1HU  NAI  N  NH1   0  -0.593   3.7583  -0.3766   0.2315
 1HU  CAG  C  CH2   0  -0.251   2.4245  -0.0399  -0.2231
 1HU  CAH  C  CH2   0  -0.548   1.6108   0.6181   0.8891
 1HU  CAK  C  CR5   0   0.010   0.2127   0.9255   0.4666
 1HU  CAM  C  CR56  0   0.025  -0.8401  -0.0205   0.2353
 1HU  CAE  C  CR16  0  -0.373  -0.9337  -1.4129   0.3492
 1HU  CAC  C  CR16  0  -0.269  -2.1311  -2.0312   0.0459
 1HU  CAB  C  CR16  0  -0.285  -3.2455  -1.2846  -0.3728
 1HU  CAD  C  CR16  0  -0.307  -3.1852   0.0907  -0.4916
 1HU  CAL  C  CR56  0   0.353  -1.9750   0.7109  -0.1830
 1HU  NAJ  N  NR15  0  -0.687  -1.6240   2.0280  -0.2019
 1HU  CAF  C  CR15  0  -0.090  -0.3179   2.1526   0.1860
 1HU  H1   H  HCH3  0   0.221   4.1151  -1.9738  -1.0655
 1HU  H2   H  HCH3  0   0.192   4.6428  -0.4251  -1.7253
 1HU  H3   H  HCH3  0   0.230   5.5615  -1.2002  -0.4268
 1HU  H4   H  HNH1  0   0.341   4.2247   0.4722   0.5280
 1HU  H6   H  HCH2  0   0.190   2.4270   0.6225  -1.1038
 1HU  H7   H  HCH2  0   0.217   1.9278  -0.9628  -0.5394
 1HU  H8   H  HCH2  0   0.230   1.6067  -0.0456   1.7594
 1HU  H9   H  HCH2  0   0.239   2.1102   1.5396   1.2025
 1HU  H10  H  HCR6  0   0.240  -0.0806  -1.9991   0.6704
 1HU  H11  H  HCR6  0   0.244  -2.2168  -3.1071   0.1296
 1HU  H12  H  HCR6  0   0.248  -4.1695  -1.7969  -0.6084
 1HU  H13  H  HCR6  0   0.257  -4.0466   0.6627  -0.8129
 1HU  H14  H  HNR5  0   0.407  -2.2262   2.7934  -0.4535
 1HU  H15  H  HCR5  0   0.278   0.1472   3.1250   0.2375

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
 1HU  CAF  NAJ  aromatic  1.368  0.020  1.368
 1HU  CAF  CAK  aromatic  1.366  0.020  1.366
 1HU  NAJ  CAL  aromatic  1.363  0.020  1.363
 1HU  CAH  CAK  single    1.493  0.020  1.493
 1HU  CAH  CAG  single    1.527  0.020  1.527
 1HU  CAK  CAM  aromatic  1.434  0.020  1.434
 1HU  CAL  CAM  aromatic  1.413  0.020  1.413
 1HU  CAL  CAD  aromatic  1.394  0.020  1.394
 1HU  CAM  CAE  aromatic  1.400  0.020  1.400
 1HU  CAG  NAI  single    1.449  0.020  1.449
 1HU  CAD  CAB  aromatic  1.382  0.020  1.382
 1HU  CAE  CAC  aromatic  1.381  0.020  1.381
 1HU  CAB  CAC  aromatic  1.405  0.020  1.405
 1HU  NAI  CAA  single    1.448  0.020  1.448
 1HU  CAA  H1   single    0.970  0.020  1.090
 1HU  CAA  H2   single    0.970  0.020  1.090
 1HU  CAA  H3   single    0.970  0.020  1.090
 1HU  NAI  H4   single    0.890  0.020  1.040
 1HU  CAG  H6   single    0.970  0.020  1.090
 1HU  CAG  H7   single    0.970  0.020  1.090
 1HU  CAH  H8   single    0.970  0.020  1.090
 1HU  CAH  H9   single    0.970  0.020  1.090
 1HU  CAE  H10  single    0.930  0.020  1.080
 1HU  CAC  H11  single    0.930  0.020  1.080
 1HU  CAB  H12  single    0.930  0.020  1.080
 1HU  CAD  H13  single    0.930  0.020  1.080
 1HU  NAJ  H14  single    0.860  0.020  1.020
 1HU  CAF  H15  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
 1HU  H3   CAA  H2   107.83  3.000
 1HU  H3   CAA  H1   107.55  3.000
 1HU  H2   CAA  H1   107.25  3.000
 1HU  H3   CAA  NAI  109.94  3.000
 1HU  H2   CAA  NAI  114.24  3.000
 1HU  H1   CAA  NAI  109.78  3.000
 1HU  H4   NAI  CAG  108.72  3.000
 1HU  H4   NAI  CAA  108.78  3.000
 1HU  CAG  NAI  CAA  112.62  3.000
 1HU  H7   CAG  H6   106.08  3.000
 1HU  H7   CAG  CAH  109.38  3.000
 1HU  H6   CAG  CAH  108.92  3.000
 1HU  H7   CAG  NAI  108.20  3.000
 1HU  H6   CAG  NAI  112.86  3.000
 1HU  CAH  CAG  NAI  111.23  3.000
 1HU  H9   CAH  H8   106.54  3.000
 1HU  H9   CAH  CAK  109.59  3.000
 1HU  H8   CAH  CAK  110.27  3.000
 1HU  H9   CAH  CAG  109.17  3.000
 1HU  H8   CAH  CAG  108.66  3.000
 1HU  CAK  CAH  CAG  112.44  3.000
 1HU  CAF  CAK  CAM  105.92  3.000
 1HU  CAM  CAK  CAH  126.69  3.000
 1HU  CAF  CAK  CAH  127.37  3.000
 1HU  CAL  CAM  CAE  119.01  3.000
 1HU  CAE  CAM  CAK  133.78  3.000
 1HU  CAL  CAM  CAK  107.21  3.000
 1HU  H10  CAE  CAC  120.35  3.000
 1HU  H10  CAE  CAM  120.62  3.000
 1HU  CAC  CAE  CAM  119.03  3.000
 1HU  H11  CAC  CAB  119.23  3.000
 1HU  H11  CAC  CAE  119.77  3.000
 1HU  CAB  CAC  CAE  121.00  3.000
 1HU  H12  CAB  CAD  119.32  3.000
 1HU  H12  CAB  CAC  119.36  3.000
 1HU  CAD  CAB  CAC  121.33  3.000
 1HU  H13  CAD  CAL  121.41  3.000
 1HU  H13  CAD  CAB  121.11  3.000
 1HU  CAL  CAD  CAB  117.49  3.000
 1HU  NAJ  CAL  CAD  130.55  3.000
 1HU  CAD  CAL  CAM  122.15  3.000
 1HU  NAJ  CAL  CAM  107.30  3.000
 1HU  H14  NAJ  CAF  124.97  3.000
 1HU  H14  NAJ  CAL  125.77  3.000
 1HU  CAF  NAJ  CAL  109.26  3.000
 1HU  H15  CAF  NAJ  120.47  3.000
 1HU  H15  CAF  CAK  129.22  3.000
 1HU  NAJ  CAF  CAK  110.32  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
 1HU  CONST_01  CAL  NAJ  CAF  CAK     0.00   0.0  0
 1HU  CONST_02  NAJ  CAL  CAM  CAK     0.00   0.0  0
 1HU  CONST_03  CAD  CAL  CAM  CAK   180.00   0.0  0
 1HU  CONST_04  CAC  CAE  CAM  CAK   180.00   0.0  0
 1HU  CONST_05  NAJ  CAF  CAK  CAM     0.00   0.0  0
 1HU  CONST_06  CAF  NAJ  CAL  CAM     0.00   0.0  0
 1HU  CONST_07  CAB  CAD  CAL  CAM     0.00   0.0  0
 1HU  CONST_08  CAB  CAC  CAE  CAM     0.00   0.0  0
 1HU  CONST_09  CAF  CAK  CAM  CAE   180.00   0.0  0
 1HU  CONST_10  NAJ  CAL  CAM  CAE   180.00   0.0  0
 1HU  CONST_11  CAD  CAL  CAM  CAE     0.00   0.0  0
 1HU  CONST_12  CAD  CAB  CAC  CAE     0.00   0.0  0
 1HU  CONST_13  CAL  CAM  CAE  CAC     0.00   0.0  0
 1HU  CONST_14  CAL  CAD  CAB  CAC     0.00   0.0  0
 1HU  CONST_15  NAJ  CAL  CAD  CAB   180.00   0.0  0
 1HU  CONST_16  CAF  NAJ  CAL  CAD   180.00   0.0  0
 1HU  CONST_17  CAF  CAK  CAM  CAL     0.00   0.0  0
 1HU  CONST_18  NAJ  CAF  CAK  CAH   180.00   0.0  0
 1HU  CONST_19  CAL  CAM  CAK  CAH   180.00   0.0  0
 1HU  CONST_20  CAE  CAM  CAK  CAH     0.00   0.0  0
 1HU  CONST_21  H14  NAJ  CAF  CAK   180.00   0.0  0
 1HU  CONST_22  H10  CAE  CAM  CAK     0.00   0.0  0
 1HU  CONST_23  H15  CAF  CAK  CAM   180.00   0.0  0
 1HU  CONST_24  H13  CAD  CAL  CAM   180.00   0.0  0
 1HU  CONST_25  H11  CAC  CAE  CAM   180.00   0.0  0
 1HU  CONST_26  H12  CAB  CAC  CAE   180.00   0.0  0
 1HU  Var_01    CAF  CAK  CAH  CAG  -106.83  30.0  2
 1HU  Var_02    CAK  CAH  CAG  NAI  -177.64  30.0  1
 1HU  Var_03    CAH  CAG  NAI  CAA   179.66  30.0  1
 1HU  Var_04    H1   CAA  NAI  CAG   -64.63  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
 1HU  plan-1  CAH  0.020
 1HU  plan-1  CAK  0.020
 1HU  plan-1  CAM  0.020
 1HU  plan-1  CAE  0.020
 1HU  plan-1  CAC  0.020
 1HU  plan-1  CAB  0.020
 1HU  plan-1  CAD  0.020
 1HU  plan-1  CAL  0.020
 1HU  plan-1  NAJ  0.020
 1HU  plan-1  CAF  0.020
 1HU  plan-1  H10  0.020
 1HU  plan-1  H11  0.020
 1HU  plan-1  H12  0.020
 1HU  plan-1  H13  0.020
 1HU  plan-1  H14  0.020
 1HU  plan-1  H15  0.020

