# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 21:25:15 2022
#   Inital geometry file: a 102 line input string
#   Ligand name: ~{N},~{N}-dimethyl-1-(5-phenylmethoxy-1~{H}-indol-3-yl)methanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)Cc1c[nH]c2ccc(OCc3ccccc3)cc12
#
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
 DJU  DJU  ~{N},~{N}-dimethyl-1-(5-phenylmethoxy-1~{H}-indol-3-yl)methanamine  ligand  41  21  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_DJU
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
 DJU  CAD  C  CR5   0  -0.007  -3.4629   0.2480  -0.5466
 DJU  CAE  C  CR56  0   0.060  -2.1478   0.7460  -0.2727
 DJU  CAF  C  CR56  0   0.335  -2.2804   2.1198   0.0263
 DJU  CAG  C  CH2   0  -0.365  -3.8255  -1.1437  -0.9359
 DJU  CAH  C  CR15  0  -0.077  -4.3097   1.3104  -0.3964
 DJU  CAI  C  CR16  0  -0.490  -0.8824   0.1562  -0.2603
 DJU  CAJ  C  CR16  0  -0.292  -1.1764   2.9051   0.3298
 DJU  CAK  C  CR6   0   0.390   0.2218   0.9409   0.0341
 DJU  CAL  C  CR16  0  -0.405   0.0735   2.3085   0.3310
 DJU  CAM  C  CH3   0  -0.516  -4.0917  -1.9457   1.3136
 DJU  CAN  C  CH3   0  -0.519  -3.6089  -3.4710  -0.4529
 DJU  CAO  C  CH2   0  -0.263   2.5970   1.0589   0.2811
 DJU  CAP  C  CR6   0   0.102   3.7608   0.1211   0.1643
 DJU  CAQ  C  CR16  0  -0.290   4.1337  -0.6768   1.2427
 DJU  CAR  C  CR16  0  -0.297   4.4596   0.0078  -1.0334
 DJU  CAS  C  CR16  0  -0.242   5.1886  -1.5709   1.1267
 DJU  CAT  C  CR16  0  -0.242   5.5167  -0.8848  -1.1534
 DJU  CAU  C  CR16  0  -0.263   5.8823  -1.6764  -0.0727
 DJU  NAB  N  NR15  0  -0.691  -3.6101   2.4321  -0.0591
 DJU  NAC  N  NT    0  -0.393  -3.4132  -2.1296   0.0503
 DJU  OAA  O  O2    0  -0.482   1.4240   0.3063   0.0202
 DJU  HAH  H  HCH2  0   0.203  -4.9113  -1.1945  -1.1329
 DJU  HAG  H  HCH2  0   0.234  -3.3329  -1.4023  -1.8794
 DJU  HAI  H  HCR5  0   0.280  -5.3823   1.3481  -0.5103
 DJU  HAJ  H  HCR6  0   0.241  -0.7611  -0.8998  -0.4677
 DJU  HAK  H  HCR6  0   0.262  -1.2769   3.9587   0.5579
 DJU  HAL  H  HCR6  0   0.274   0.9324   2.9218   0.5661
 DJU  HAN  H  HCH3  0   0.185  -5.1851  -2.0630   1.2367
 DJU  HAM  H  HCH3  0   0.228  -3.7304  -2.6764   2.0389
 DJU  HAO  H  HCH3  0   0.238  -3.8902  -0.9520   1.7129
 DJU  HAQ  H  HCH3  0   0.230  -3.0386  -3.6163  -1.3719
 DJU  HAP  H  HCH3  0   0.231  -3.2545  -4.2001   0.2773
 DJU  HAR  H  HCH3  0   0.187  -4.6634  -3.7050  -0.6723
 DJU  HAS  H  HCH2  0   0.234   2.5585   1.4978   1.2845
 DJU  HAT  H  HCH2  0   0.235   2.6976   1.8809  -0.4362
 DJU  HAU  H  HCR6  0   0.253   3.6000  -0.5944   2.1824
 DJU  HAV  H  HCR6  0   0.253   4.1792   0.6262  -1.8782
 DJU  HAW  H  HCR6  0   0.257   5.4720  -2.1840   1.9725
 DJU  HAX  H  HCR6  0   0.257   6.0556  -0.9602  -2.0891
 DJU  HAY  H  HCR6  0   0.259   6.7082  -2.3701  -0.1618
 DJU  HAB  H  HNR5  0   0.406  -4.0149   3.3360   0.1152

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
 DJU  CAJ  CAL  aromatic  1.385  0.020  1.385
 DJU  CAJ  CAF  aromatic  1.388  0.020  1.388
 DJU  CAL  CAK  aromatic  1.407  0.020  1.407
 DJU  NAB  CAF  aromatic  1.368  0.020  1.368
 DJU  NAB  CAH  aromatic  1.364  0.020  1.364
 DJU  CAF  CAE  aromatic  1.412  0.020  1.412
 DJU  CAK  OAA  single    1.359  0.020  1.359
 DJU  CAK  CAI  aromatic  1.386  0.020  1.386
 DJU  CAH  CAD  aromatic  1.367  0.020  1.367
 DJU  OAA  CAO  single    1.418  0.020  1.418
 DJU  CAE  CAI  aromatic  1.396  0.020  1.396
 DJU  CAE  CAD  aromatic  1.433  0.020  1.433
 DJU  CAD  CAG  single    1.490  0.020  1.490
 DJU  CAG  NAC  single    1.454  0.020  1.454
 DJU  CAO  CAP  single    1.499  0.020  1.499
 DJU  CAQ  CAP  aromatic  1.392  0.020  1.392
 DJU  CAQ  CAS  aromatic  1.388  0.020  1.388
 DJU  CAP  CAR  aromatic  1.391  0.020  1.391
 DJU  NAC  CAN  single    1.446  0.020  1.446
 DJU  NAC  CAM  single    1.446  0.020  1.446
 DJU  CAS  CAU  aromatic  1.390  0.020  1.390
 DJU  CAR  CAT  aromatic  1.389  0.020  1.389
 DJU  CAU  CAT  aromatic  1.389  0.020  1.389
 DJU  CAG  HAH  single    0.970  0.020  1.090
 DJU  CAG  HAG  single    0.970  0.020  1.090
 DJU  CAH  HAI  single    0.930  0.020  1.080
 DJU  CAI  HAJ  single    0.930  0.020  1.080
 DJU  CAJ  HAK  single    0.930  0.020  1.080
 DJU  CAL  HAL  single    0.930  0.020  1.080
 DJU  CAM  HAN  single    0.970  0.020  1.090
 DJU  CAM  HAM  single    0.970  0.020  1.090
 DJU  CAM  HAO  single    0.970  0.020  1.090
 DJU  CAN  HAQ  single    0.970  0.020  1.090
 DJU  CAN  HAP  single    0.970  0.020  1.090
 DJU  CAN  HAR  single    0.970  0.020  1.090
 DJU  CAO  HAS  single    0.970  0.020  1.090
 DJU  CAO  HAT  single    0.970  0.020  1.090
 DJU  CAQ  HAU  single    0.930  0.020  1.080
 DJU  CAR  HAV  single    0.930  0.020  1.080
 DJU  CAS  HAW  single    0.930  0.020  1.080
 DJU  CAT  HAX  single    0.930  0.020  1.080
 DJU  CAU  HAY  single    0.930  0.020  1.080
 DJU  NAB  HAB  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
 DJU  CAH  CAD  CAG  127.15  3.000
 DJU  CAG  CAD  CAE  126.73  3.000
 DJU  CAH  CAD  CAE  106.11  3.000
 DJU  CAI  CAE  CAF  119.62  3.000
 DJU  CAI  CAE  CAD  133.38  3.000
 DJU  CAF  CAE  CAD  107.00  3.000
 DJU  NAB  CAF  CAJ  131.08  3.000
 DJU  NAB  CAF  CAE  107.46  3.000
 DJU  CAJ  CAF  CAE  121.45  3.000
 DJU  HAG  CAG  HAH  106.11  3.000
 DJU  HAG  CAG  NAC  107.25  3.000
 DJU  HAH  CAG  NAC  111.62  3.000
 DJU  HAG  CAG  CAD  109.64  3.000
 DJU  HAH  CAG  CAD  109.19  3.000
 DJU  NAC  CAG  CAD  112.78  3.000
 DJU  HAI  CAH  NAB  120.47  3.000
 DJU  HAI  CAH  CAD  129.14  3.000
 DJU  NAB  CAH  CAD  110.39  3.000
 DJU  HAJ  CAI  CAK  120.22  3.000
 DJU  HAJ  CAI  CAE  120.78  3.000
 DJU  CAK  CAI  CAE  118.99  3.000
 DJU  HAK  CAJ  CAL  120.18  3.000
 DJU  HAK  CAJ  CAF  121.51  3.000
 DJU  CAL  CAJ  CAF  118.30  3.000
 DJU  OAA  CAK  CAL  123.30  3.000
 DJU  OAA  CAK  CAI  115.98  3.000
 DJU  CAL  CAK  CAI  120.73  3.000
 DJU  HAL  CAL  CAK  120.89  3.000
 DJU  HAL  CAL  CAJ  118.21  3.000
 DJU  CAK  CAL  CAJ  120.90  3.000
 DJU  HAO  CAM  HAM  107.81  3.000
 DJU  HAO  CAM  HAN  107.82  3.000
 DJU  HAM  CAM  HAN  107.66  3.000
 DJU  HAO  CAM  NAC  110.46  3.000
 DJU  HAM  CAM  NAC  109.89  3.000
 DJU  HAN  CAM  NAC  113.02  3.000
 DJU  HAR  CAN  HAP  107.59  3.000
 DJU  HAR  CAN  HAQ  107.70  3.000
 DJU  HAP  CAN  HAQ  107.75  3.000
 DJU  HAR  CAN  NAC  113.31  3.000
 DJU  HAP  CAN  NAC  110.07  3.000
 DJU  HAQ  CAN  NAC  110.23  3.000
 DJU  HAT  CAO  HAS  107.59  3.000
 DJU  HAT  CAO  OAA  110.72  3.000
 DJU  HAS  CAO  OAA  110.61  3.000
 DJU  HAT  CAO  CAP  110.30  3.000
 DJU  HAS  CAO  CAP  110.43  3.000
 DJU  OAA  CAO  CAP  107.21  3.000
 DJU  CAR  CAP  CAQ  119.05  3.000
 DJU  CAR  CAP  CAO  120.53  3.000
 DJU  CAQ  CAP  CAO  120.40  3.000
 DJU  HAU  CAQ  CAS  119.72  3.000
 DJU  HAU  CAQ  CAP  119.74  3.000
 DJU  CAS  CAQ  CAP  120.54  3.000
 DJU  HAV  CAR  CAT  119.76  3.000
 DJU  HAV  CAR  CAP  119.64  3.000
 DJU  CAT  CAR  CAP  120.60  3.000
 DJU  HAW  CAS  CAU  120.05  3.000
 DJU  HAW  CAS  CAQ  119.91  3.000
 DJU  CAU  CAS  CAQ  120.04  3.000
 DJU  HAX  CAT  CAU  120.13  3.000
 DJU  HAX  CAT  CAR  119.90  3.000
 DJU  CAU  CAT  CAR  119.97  3.000
 DJU  HAY  CAU  CAT  120.15  3.000
 DJU  HAY  CAU  CAS  120.04  3.000
 DJU  CAT  CAU  CAS  119.81  3.000
 DJU  HAB  NAB  CAH  125.13  3.000
 DJU  HAB  NAB  CAF  125.84  3.000
 DJU  CAH  NAB  CAF  109.03  3.000
 DJU  CAN  NAC  CAM  111.02  3.000
 DJU  CAM  NAC  CAG  111.92  3.000
 DJU  CAN  NAC  CAG  110.77  3.000
 DJU  CAO  OAA  CAK  118.81  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
 DJU  CONST_01  CAF  NAB  CAH  CAD     0.00   0.0  0
 DJU  CONST_02  CAJ  CAF  CAE  CAD   180.00   0.0  0
 DJU  CONST_03  NAB  CAF  CAE  CAD     0.00   0.0  0
 DJU  CONST_04  CAK  CAI  CAE  CAD   180.00   0.0  0
 DJU  CONST_05  CAL  CAJ  CAF  CAE     0.00   0.0  0
 DJU  CONST_06  CAH  NAB  CAF  CAE     0.00   0.0  0
 DJU  CONST_07  CAL  CAK  CAI  CAE     0.00   0.0  0
 DJU  CONST_08  NAB  CAH  CAD  CAE     0.00   0.0  0
 DJU  CONST_09  CAK  CAL  CAJ  CAF     0.00   0.0  0
 DJU  CONST_10  CAK  CAI  CAE  CAF     0.00   0.0  0
 DJU  CONST_11  CAH  CAD  CAE  CAF     0.00   0.0  0
 DJU  CONST_12  CAJ  CAF  NAB  CAH   180.00   0.0  0
 DJU  CONST_13  CAI  CAE  CAD  CAH   180.00   0.0  0
 DJU  CONST_14  CAJ  CAL  CAK  CAI     0.00   0.0  0
 DJU  CONST_15  CAJ  CAF  CAE  CAI     0.00   0.0  0
 DJU  CONST_16  NAB  CAF  CAE  CAI   180.00   0.0  0
 DJU  CONST_17  NAB  CAF  CAJ  CAL   180.00   0.0  0
 DJU  CONST_18  CAU  CAS  CAQ  CAP     0.00   0.0  0
 DJU  CONST_19  CAU  CAT  CAR  CAP     0.00   0.0  0
 DJU  CONST_20  CAT  CAR  CAP  CAQ     0.00   0.0  0
 DJU  CONST_21  CAT  CAU  CAS  CAQ     0.00   0.0  0
 DJU  CONST_22  CAS  CAQ  CAP  CAR     0.00   0.0  0
 DJU  CONST_23  CAS  CAU  CAT  CAR     0.00   0.0  0
 DJU  CONST_24  OAA  CAK  CAI  CAE   180.00   0.0  0
 DJU  CONST_25  CAG  CAD  CAE  CAF   180.00   0.0  0
 DJU  CONST_26  NAB  CAH  CAD  CAG   180.00   0.0  0
 DJU  CONST_27  CAI  CAE  CAD  CAG     0.00   0.0  0
 DJU  CONST_28  OAA  CAK  CAL  CAJ   180.00   0.0  0
 DJU  CONST_29  CAS  CAQ  CAP  CAO   180.00   0.0  0
 DJU  CONST_30  CAT  CAR  CAP  CAO   180.00   0.0  0
 DJU  CONST_31  HAB  NAB  CAH  CAD   180.00   0.0  0
 DJU  CONST_32  HAJ  CAI  CAE  CAD     0.00   0.0  0
 DJU  CONST_33  HAK  CAJ  CAF  CAE   180.00   0.0  0
 DJU  CONST_34  HAI  CAH  CAD  CAE   180.00   0.0  0
 DJU  CONST_35  HAL  CAL  CAJ  CAF   180.00   0.0  0
 DJU  CONST_36  HAW  CAS  CAQ  CAP   180.00   0.0  0
 DJU  CONST_37  HAX  CAT  CAR  CAP   180.00   0.0  0
 DJU  CONST_38  HAV  CAR  CAP  CAQ   180.00   0.0  0
 DJU  CONST_39  HAY  CAU  CAS  CAQ   180.00   0.0  0
 DJU  CONST_40  HAU  CAQ  CAP  CAR   180.00   0.0  0
 DJU  Var_01    NAC  CAG  CAD  CAE    58.53  30.0  2
 DJU  Var_02    CAP  CAO  OAA  CAK  -178.49  30.0  3
 DJU  Var_03    OAA  CAO  CAP  CAQ   -83.74  30.0  3
 DJU  Var_04    CAN  NAC  CAG  CAD  -171.71  30.0  3
 DJU  Var_05    HAQ  CAN  NAC  CAG    58.74  30.0  3
 DJU  Var_06    HAN  CAM  NAC  CAG    61.89  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
 DJU  plan-1  CAO  0.020
 DJU  plan-1  CAP  0.020
 DJU  plan-1  CAQ  0.020
 DJU  plan-1  CAR  0.020
 DJU  plan-1  CAS  0.020
 DJU  plan-1  CAT  0.020
 DJU  plan-1  CAU  0.020
 DJU  plan-1  HAU  0.020
 DJU  plan-1  HAV  0.020
 DJU  plan-1  HAW  0.020
 DJU  plan-1  HAX  0.020
 DJU  plan-1  HAY  0.020
 DJU  plan-2  CAD  0.020
 DJU  plan-2  CAE  0.020
 DJU  plan-2  CAF  0.020
 DJU  plan-2  CAG  0.020
 DJU  plan-2  CAH  0.020
 DJU  plan-2  CAI  0.020
 DJU  plan-2  CAJ  0.020
 DJU  plan-2  CAK  0.020
 DJU  plan-2  CAL  0.020
 DJU  plan-2  NAB  0.020
 DJU  plan-2  OAA  0.020
 DJU  plan-2  HAI  0.020
 DJU  plan-2  HAJ  0.020
 DJU  plan-2  HAK  0.020
 DJU  plan-2  HAL  0.020
 DJU  plan-2  HAB  0.020

