# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 06:25:38 2020
#   Inital geometry file: a 91 line input string
#   Ligand name: N-[2-(5-hydroxy-2-methyl-1H-indol-3-yl)ethyl]-2-methoxyacetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCC(=O)NCCc1c(C)[nH]c2ccc(O)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
 43O  43O  N-[2-(5-hydroxy-2-methyl-1H-indol-3-yl)ethyl]-2-methoxyacetamide  ligand  37  19  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_43O
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
 43O  CAN  C  CH3   0  -0.739  -1.2587   3.6860   0.2387
 43O  CAH  C  CR5   0   0.285  -1.7903   2.2987   0.1779
 43O  NAG  N  NR15  0  -0.730  -3.0569   2.0563  -0.2777
 43O  CAC  C  CR56  0   0.317  -3.3059   0.7104  -0.2592
 43O  CAD  C  CR16  0  -0.297  -4.4340  -0.0164  -0.6173
 43O  CAE  C  CR16  0  -0.412  -4.3895  -1.3931  -0.4858
 43O  CAF  C  CR6   0   0.357  -3.2385  -2.0402  -0.0020
 43O  OAM  O  OH1   0  -0.650  -3.1922  -3.3908   0.1306
 43O  CAA  C  CR16  0  -0.483  -2.1143  -1.3158   0.3545
 43O  CAB  C  CR56  0   0.078  -2.1436   0.0772   0.2260
 43O  CAI  C  CR5   0  -0.041  -1.1882   1.1071   0.5015
 43O  CAJ  C  CH2   0  -0.597   0.2020   0.8940   0.9982
 43O  CAK  C  CH2   0  -0.226   1.1367   0.4376  -0.1177
 43O  NAL  N  NH1   0  -0.647   2.4611   0.1727   0.4062
 43O  CAO  C  C     0   0.493   3.4968  -0.1680  -0.3731
 43O  OAP  O  O     0  -0.490   3.4169  -0.2759  -1.5855
 43O  CAQ  C  CH2   0  -0.247   4.7936  -0.3947   0.3876
 43O  OAR  O  O2    0  -0.475   5.7658  -0.8537  -0.4972
 43O  CAS  C  CH3   0  -0.399   6.9974  -1.0807   0.1420
 43O  H1   H  HCH3  0   0.253  -2.0002   4.3777   0.6406
 43O  H2   H  HCH3  0   0.253  -0.3754   3.7385   0.8720
 43O  H3   H  HCH3  0   0.257  -0.9764   4.0485  -0.7519
 43O  H4   H  HNR5  0   0.402  -3.7131   2.7679  -0.5530
 43O  H5   H  HCR6  0   0.261  -5.3269   0.4690  -0.9903
 43O  H6   H  HCR6  0   0.262  -5.2581  -1.9801  -0.7627
 43O  H7   H  HOH1  0   0.468  -4.0206  -3.7810  -0.1663
 43O  H8   H  HCR6  0   0.244  -1.2313  -1.8244   0.7252
 43O  H9   H  HCH2  0   0.254   0.5961   1.8108   1.4447
 43O  H10  H  HCH2  0   0.247   0.1977   0.1420   1.7947
 43O  H11  H  HCH2  0   0.236   0.7334  -0.4608  -0.5939
 43O  H12  H  HCH2  0   0.237   1.1889   1.2097  -0.8889
 43O  H13  H  HNH1  0   0.404   2.5913   0.2086   1.4053
 43O  H14  H  HCH2  0   0.239   5.0910   0.5512   0.8658
 43O  H15  H  HCH2  0   0.235   4.6151  -1.1102   1.2045
 43O  H16  H  HCH3  0   0.208   7.4079  -0.1642   0.5817
 43O  H17  H  HCH3  0   0.208   6.9142  -1.8281   0.9395
 43O  H18  H  HCH3  0   0.237   7.6982  -1.4492  -0.6058

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
 43O  OAM  CAF  single    1.358  0.020  1.358
 43O  CAF  CAE  aromatic  1.406  0.020  1.406
 43O  CAF  CAA  aromatic  1.384  0.020  1.384
 43O  CAE  CAD  aromatic  1.384  0.020  1.384
 43O  CAA  CAB  aromatic  1.399  0.020  1.399
 43O  CAD  CAC  aromatic  1.389  0.020  1.389
 43O  CAB  CAC  aromatic  1.410  0.020  1.410
 43O  CAB  CAI  aromatic  1.432  0.020  1.432
 43O  OAP  CAO  double    1.220  0.020  1.220
 43O  CAS  OAR  single    1.406  0.020  1.406
 43O  CAC  NAG  aromatic  1.369  0.020  1.369
 43O  CAJ  CAI  single    1.492  0.020  1.492
 43O  CAJ  CAK  single    1.526  0.020  1.526
 43O  CAI  CAH  aromatic  1.374  0.020  1.374
 43O  CAO  CAQ  single    1.520  0.020  1.520
 43O  CAO  NAL  single    1.340  0.020  1.340
 43O  OAR  CAQ  single    1.392  0.020  1.392
 43O  NAL  CAK  single    1.449  0.020  1.449
 43O  NAG  CAH  aromatic  1.368  0.020  1.368
 43O  CAH  CAN  single    1.487  0.020  1.487
 43O  CAN  H1   single    0.970  0.020  1.090
 43O  CAN  H2   single    0.970  0.020  1.090
 43O  CAN  H3   single    0.970  0.020  1.090
 43O  NAG  H4   single    0.860  0.020  1.020
 43O  CAD  H5   single    0.930  0.020  1.080
 43O  CAE  H6   single    0.930  0.020  1.080
 43O  OAM  H7   single    0.850  0.020  0.980
 43O  CAA  H8   single    0.930  0.020  1.080
 43O  CAJ  H9   single    0.970  0.020  1.090
 43O  CAJ  H10  single    0.970  0.020  1.090
 43O  CAK  H11  single    0.970  0.020  1.090
 43O  CAK  H12  single    0.970  0.020  1.090
 43O  NAL  H13  single    0.860  0.020  1.020
 43O  CAQ  H14  single    0.970  0.020  1.090
 43O  CAQ  H15  single    0.970  0.020  1.090
 43O  CAS  H16  single    0.970  0.020  1.090
 43O  CAS  H17  single    0.970  0.020  1.090
 43O  CAS  H18  single    0.970  0.020  1.090

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
 43O  H3   CAN  H2   107.59  3.000
 43O  H3   CAN  H1   107.43  3.000
 43O  H2   CAN  H1   107.87  3.000
 43O  H3   CAN  CAH  111.41  3.000
 43O  H2   CAN  CAH  111.04  3.000
 43O  H1   CAN  CAH  111.32  3.000
 43O  CAI  CAH  NAG  109.31  3.000
 43O  NAG  CAH  CAN  120.67  3.000
 43O  CAI  CAH  CAN  130.01  3.000
 43O  H4   NAG  CAC  125.48  3.000
 43O  H4   NAG  CAH  124.73  3.000
 43O  CAC  NAG  CAH  109.77  3.000
 43O  CAB  CAC  CAD  121.56  3.000
 43O  CAB  CAC  NAG  107.24  3.000
 43O  CAD  CAC  NAG  131.20  3.000
 43O  H5   CAD  CAE  120.36  3.000
 43O  H5   CAD  CAC  121.61  3.000
 43O  CAE  CAD  CAC  118.03  3.000
 43O  H6   CAE  CAF  119.63  3.000
 43O  H6   CAE  CAD  119.25  3.000
 43O  CAF  CAE  CAD  121.12  3.000
 43O  CAA  CAF  OAM  117.88  3.000
 43O  CAA  CAF  CAE  120.84  3.000
 43O  OAM  CAF  CAE  121.28  3.000
 43O  H7   OAM  CAF  110.10  3.000
 43O  H8   CAA  CAB  121.03  3.000
 43O  H8   CAA  CAF  120.27  3.000
 43O  CAB  CAA  CAF  118.71  3.000
 43O  CAI  CAB  CAA  133.20  3.000
 43O  CAI  CAB  CAC  107.05  3.000
 43O  CAA  CAB  CAC  119.74  3.000
 43O  CAJ  CAI  CAB  125.68  3.000
 43O  CAJ  CAI  CAH  127.65  3.000
 43O  CAB  CAI  CAH  106.63  3.000
 43O  H10  CAJ  H9   106.27  3.000
 43O  H10  CAJ  CAK  109.20  3.000
 43O  H9   CAJ  CAK  109.19  3.000
 43O  H10  CAJ  CAI  109.67  3.000
 43O  H9   CAJ  CAI  110.62  3.000
 43O  CAK  CAJ  CAI  111.73  3.000
 43O  H12  CAK  H11  106.90  3.000
 43O  H12  CAK  NAL  109.93  3.000
 43O  H11  CAK  NAL  110.14  3.000
 43O  H12  CAK  CAJ  109.52  3.000
 43O  H11  CAK  CAJ  109.77  3.000
 43O  NAL  CAK  CAJ  110.51  3.000
 43O  H13  NAL  CAO  119.04  3.000
 43O  H13  NAL  CAK  118.03  3.000
 43O  CAO  NAL  CAK  122.87  3.000
 43O  CAQ  CAO  OAP  122.68  3.000
 43O  CAQ  CAO  NAL  113.96  3.000
 43O  OAP  CAO  NAL  123.35  3.000
 43O  H15  CAQ  H14  106.26  3.000
 43O  H15  CAQ  OAR  111.76  3.000
 43O  H14  CAQ  OAR  111.76  3.000
 43O  H15  CAQ  CAO  109.27  3.000
 43O  H14  CAQ  CAO  108.64  3.000
 43O  OAR  CAQ  CAO  109.07  3.000
 43O  CAS  OAR  CAQ  112.08  3.000
 43O  H18  CAS  H17  108.53  3.000
 43O  H18  CAS  H16  108.50  3.000
 43O  H17  CAS  H16  107.86  3.000
 43O  H18  CAS  OAR  107.82  3.000
 43O  H17  CAS  OAR  111.98  3.000
 43O  H16  CAS  OAR  112.04  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
 43O  CONST_01  CAA  CAB  CAI  CAH   180.00   0.0  0
 43O  CONST_02  CAC  CAB  CAI  CAH     0.00   0.0  0
 43O  CONST_03  CAD  CAC  NAG  CAH   180.00   0.0  0
 43O  CONST_04  CAB  CAC  NAG  CAH     0.00   0.0  0
 43O  CONST_05  CAE  CAD  CAC  NAG   180.00   0.0  0
 43O  CONST_06  CAA  CAB  CAC  NAG   180.00   0.0  0
 43O  CONST_07  CAI  CAB  CAC  NAG     0.00   0.0  0
 43O  CONST_08  CAB  CAI  CAH  NAG     0.00   0.0  0
 43O  CONST_09  CAF  CAE  CAD  CAC     0.00   0.0  0
 43O  CONST_10  CAF  CAA  CAB  CAC     0.00   0.0  0
 43O  CONST_11  CAI  CAH  NAG  CAC     0.00   0.0  0
 43O  CONST_12  CAA  CAF  CAE  CAD     0.00   0.0  0
 43O  CONST_13  CAA  CAB  CAC  CAD     0.00   0.0  0
 43O  CONST_14  CAI  CAB  CAC  CAD   180.00   0.0  0
 43O  CONST_15  CAB  CAA  CAF  CAE     0.00   0.0  0
 43O  CONST_16  CAB  CAC  CAD  CAE     0.00   0.0  0
 43O  CONST_17  CAI  CAB  CAA  CAF   180.00   0.0  0
 43O  CONST_18  CAB  CAI  CAH  CAN   180.00   0.0  0
 43O  CONST_19  CAC  NAG  CAH  CAN   180.00   0.0  0
 43O  CONST_20  CAJ  CAI  CAH  NAG   180.00   0.0  0
 43O  CONST_21  CAJ  CAI  CAB  CAC   180.00   0.0  0
 43O  CONST_22  OAM  CAF  CAE  CAD   180.00   0.0  0
 43O  CONST_23  CAB  CAA  CAF  OAM   180.00   0.0  0
 43O  CONST_24  CAJ  CAI  CAB  CAA     0.00   0.0  0
 43O  CONST_25  H5   CAD  CAC  NAG     0.00   0.0  0
 43O  CONST_26  H6   CAE  CAD  CAC   180.00   0.0  0
 43O  CONST_27  H8   CAA  CAB  CAC   180.00   0.0  0
 43O  CONST_28  H4   NAG  CAC  CAD     0.00   0.0  0
 43O  CONST_29  OAP  CAO  NAL  CAK     0.00   0.0  0
 43O  CONST_30  CAQ  CAO  NAL  CAK   180.00   0.0  0
 43O  CONST_31  H13  NAL  CAO  OAP   180.00   0.0  0
 43O  Var_01    CAK  CAJ  CAI  CAH  -100.15  30.0  2
 43O  Var_02    H1   CAN  CAH  NAG    43.64  30.0  2
 43O  Var_03    NAL  CAK  CAJ  CAI  -177.06  30.0  3
 43O  Var_04    CAO  NAL  CAK  CAJ  -176.03  30.0  1
 43O  Var_05    OAR  CAQ  CAO  NAL   174.88  30.0  3
 43O  Var_06    H16  CAS  OAR  CAQ   -61.48  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
 43O  plan-1  CAN  0.020
 43O  plan-1  CAH  0.020
 43O  plan-1  NAG  0.020
 43O  plan-1  CAC  0.020
 43O  plan-1  CAD  0.020
 43O  plan-1  CAE  0.020
 43O  plan-1  CAF  0.020
 43O  plan-1  OAM  0.020
 43O  plan-1  CAA  0.020
 43O  plan-1  CAB  0.020
 43O  plan-1  CAI  0.020
 43O  plan-1  CAJ  0.020
 43O  plan-1  H4   0.020
 43O  plan-1  H5   0.020
 43O  plan-1  H6   0.020
 43O  plan-1  H8   0.020
 43O  plan-2  CAK  0.020
 43O  plan-2  NAL  0.020
 43O  plan-2  CAO  0.020
 43O  plan-2  OAP  0.020
 43O  plan-2  CAQ  0.020
 43O  plan-2  H13  0.020

