# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 11:33:02 2022
#   Inital geometry file: a 141 line input string
#   Ligand name: 3-[(1-ethanoylindol-3-yl)carbonylamino]-5-[[(2~{S})-oxan-2-yl]oxymethyl]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)n1cc(C(=O)Nc2cc(CO[C@H]3CCCCO3)cc(c2)C(O)=O)c4ccccc14
#
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
 GI5  GI5  "3-[(1-ethanoylindol-3-yl)carbonylamino]-5-[[(2S)-oxan-2-yl]oxymethyl]benzoic acid"  ligand  55  32  .  2022-08-10  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GI5
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
 GI5  CAM  C  CH2    0  -0.483  26.4311  16.9528   7.0876
 GI5  CAL  C  CH2    0  -0.458  27.0639  18.2683   7.5362
 GI5  CAK  C  CH2    0  -0.453  26.6292  18.6134   8.9564
 GI5  CAJ  C  CH2    0  -0.186  26.8648  17.4275   9.8770
 GI5  OAI  O  O2     0  -0.495  26.2268  16.2630   9.3898
 GI5  CAH  C  CH1    0   0.335  26.7046  15.8768   8.1233
 GI5  OAG  O  O2     0  -0.494  26.0644  14.7113   7.7480
 GI5  CAF  C  CH2    0  -0.201  26.3989  13.5630   8.5047
 GI5  CAE  C  CR6    0   0.095  25.9438  12.3369   7.7632
 GI5  CAN  C  CR16   0  -0.361  24.6549  12.2820   7.2366
 GI5  CAD  C  CR16   0  -0.379  26.7996  11.2538   7.6234
 GI5  CAC  C  CR6    0  -0.066  26.3884  10.0994   6.9614
 GI5  CAB  C  C      0   0.404  27.3298   8.9047   6.8029
 GI5  OBF  O  OC    -1  -0.584  28.4672   9.0300   7.2939
 GI5  OAA  O  O      0  -0.584  26.8729   7.9167   6.1980
 GI5  CBE  C  CR16   0  -0.416  25.1051  10.0530   6.4410
 GI5  CAO  C  CR6    0   0.423  24.2326  11.1341   6.5715
 GI5  NAP  N  NH1    0  -0.763  22.9699  11.0039   5.9742
 GI5  CAQ  C  C      0   0.481  21.8246  11.6728   6.2684
 GI5  OBD  O  O      0  -0.457  21.7199  12.4876   7.1702
 GI5  CAR  C  CR5    0  -0.151  20.6797  11.3402   5.4004
 GI5  CAS  C  CR15   0  -0.011  20.7278  10.9389   4.1058
 GI5  CAY  C  CR56   0   0.072  19.2864  11.4662   5.7507
 GI5  CAZ  C  CR16   0  -0.358  18.6309  11.8198   6.9299
 GI5  CBA  C  CR16   0  -0.252  17.2490  11.8118   6.9471
 GI5  CBB  C  CR16   0  -0.266  16.5205  11.4574   5.8082
 GI5  CBC  C  CR16   0  -0.280  17.1483  11.0998   4.6269
 GI5  CAX  C  CR56   0   0.352  18.5403  11.1088   4.6141
 GI5  NAT  N  NR5    0  -0.619  19.4520  10.7904   3.6025
 GI5  CAU  C  C      0   0.538  19.1461  10.4015   2.2959
 GI5  OAW  O  O      0  -0.404  17.9981  10.3374   1.9333
 GI5  CAV  C  CH3    0  -0.818  20.3115  10.0730   1.4085
 GI5  H1   H  HCH2   0   0.228  25.3493  17.0720   6.9724
 GI5  H2   H  HCH2   0   0.241  26.8339  16.6420   6.1213
 GI5  H3   H  HCH2   0   0.221  28.1541  18.1744   7.5019
 GI5  H4   H  HCH2   0   0.242  26.7994  19.0699   6.8448
 GI5  H5   H  HCH2   0   0.235  27.1805  19.4781   9.3322
 GI5  H6   H  HCH2   0   0.224  25.5682  18.8792   8.9676
 GI5  H7   H  HCH2   0   0.199  27.9455  17.2525   9.9861
 GI5  H8   H  HCH2   0   0.237  26.4627  17.6127  10.8740
 GI5  H9   H  HCH1   0   0.169  27.7980  15.7093   8.1954
 GI5  H10  H  HCH2   0   0.222  27.4821  13.5118   8.6723
 GI5  H11  H  HCH2   0   0.225  25.9240  13.5971   9.4914
 GI5  H12  H  HCR6   0   0.265  23.9975  13.1313   7.3384
 GI5  H13  H  HCR6   0   0.237  27.8027  11.3065   8.0275
 GI5  H15  H  HCR6   0   0.253  24.7796   9.1603   5.9201
 GI5  H16  H  HNH1   0   0.417  22.8845  10.2277   5.3352
 GI5  H17  H  HCR5   0   0.325  21.5902  10.7730   3.4803
 GI5  H18  H  HCR6   0   0.252  19.1904  12.0967   7.8119
 GI5  H19  H  HCR6   0   0.256  16.7226  12.0845   7.8524
 GI5  H20  H  HCR6   0   0.258  15.4391  11.4596   5.8459
 GI5  H21  H  HCR6   0   0.278  16.5657  10.8266   3.7628
 GI5  H22  H  HCH3   0   0.290  19.9368   9.7552   0.4400
 GI5  H23  H  HCH3   0   0.284  20.9580  10.9392   1.2627
 GI5  H24  H  HCH3   0   0.282  20.9186   9.2710   1.8291

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
 GI5  CAV  CAU  single    1.501  0.020  1.501
 GI5  OAW  CAU  double    1.206  0.020  1.206
 GI5  CAU  NAT  single    1.397  0.020  1.397
 GI5  NAT  CAS  aromatic  1.379  0.020  1.379
 GI5  NAT  CAX  aromatic  1.399  0.020  1.399
 GI5  CAS  CAR  aromatic  1.356  0.020  1.356
 GI5  CAX  CBC  aromatic  1.392  0.020  1.392
 GI5  CAX  CAY  aromatic  1.406  0.020  1.406
 GI5  CBC  CBB  aromatic  1.385  0.020  1.385
 GI5  CAR  CAY  aromatic  1.442  0.020  1.442
 GI5  CAR  CAQ  single    1.475  0.020  1.475
 GI5  NAP  CAQ  single    1.359  0.020  1.359
 GI5  NAP  CAO  single    1.403  0.020  1.403
 GI5  CAY  CAZ  aromatic  1.395  0.020  1.395
 GI5  CBB  CBA  aromatic  1.398  0.020  1.398
 GI5  CAQ  OBD  double    1.220  0.020  1.220
 GI5  CAO  CBE  aromatic  1.395  0.020  1.395
 GI5  CAO  CAN  aromatic  1.392  0.020  1.392
 GI5  CBE  CAC  aromatic  1.386  0.020  1.386
 GI5  CAM  CAL  single    1.527  0.020  1.527
 GI5  CAM  CAH  single    1.518  0.020  1.518
 GI5  CAN  CAE  aromatic  1.393  0.020  1.393
 GI5  CAC  CAB  single    1.529  0.020  1.529
 GI5  CAC  CAD  aromatic  1.393  0.020  1.393
 GI5  CAZ  CBA  aromatic  1.382  0.020  1.382
 GI5  OAG  CAF  single    1.415  0.020  1.415
 GI5  OAG  CAH  single    1.382  0.020  1.382
 GI5  OAA  CAB  deloc     1.245  0.020  1.245
 GI5  CAB  OBF  deloc     1.245  0.020  1.245
 GI5  CAE  CAD  aromatic  1.387  0.020  1.387
 GI5  CAE  CAF  single    1.503  0.020  1.503
 GI5  CAL  CAK  single    1.525  0.020  1.525
 GI5  CAH  OAI  single    1.408  0.020  1.408
 GI5  CAK  CAJ  single    1.520  0.020  1.520
 GI5  OAI  CAJ  single    1.414  0.020  1.414
 GI5  CAM  H1   single    0.970  0.020  1.090
 GI5  CAM  H2   single    0.970  0.020  1.090
 GI5  CAL  H3   single    0.970  0.020  1.090
 GI5  CAL  H4   single    0.970  0.020  1.090
 GI5  CAK  H5   single    0.970  0.020  1.090
 GI5  CAK  H6   single    0.970  0.020  1.090
 GI5  CAJ  H7   single    0.970  0.020  1.090
 GI5  CAJ  H8   single    0.970  0.020  1.090
 GI5  CAH  H9   single    0.970  0.020  1.090
 GI5  CAF  H10  single    0.970  0.020  1.090
 GI5  CAF  H11  single    0.970  0.020  1.090
 GI5  CAN  H12  single    0.930  0.020  1.080
 GI5  CAD  H13  single    0.930  0.020  1.080
 GI5  CBE  H15  single    0.930  0.020  1.080
 GI5  NAP  H16  single    0.860  0.020  1.020
 GI5  CAS  H17  single    0.930  0.020  1.080
 GI5  CAZ  H18  single    0.930  0.020  1.080
 GI5  CBA  H19  single    0.930  0.020  1.080
 GI5  CBB  H20  single    0.930  0.020  1.080
 GI5  CBC  H21  single    0.930  0.020  1.080
 GI5  CAV  H22  single    0.970  0.020  1.090
 GI5  CAV  H23  single    0.970  0.020  1.090
 GI5  CAV  H24  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
 GI5  H2   CAM  H1   107.60  3.000
 GI5  H2   CAM  CAH  109.60  3.000
 GI5  H1   CAM  CAH  109.09  3.000
 GI5  H2   CAM  CAL  110.63  3.000
 GI5  H1   CAM  CAL  110.28  3.000
 GI5  CAH  CAM  CAL  109.60  3.000
 GI5  H4   CAL  H3   106.53  3.000
 GI5  H4   CAL  CAK  110.78  3.000
 GI5  H3   CAL  CAK  109.42  3.000
 GI5  H4   CAL  CAM  110.26  3.000
 GI5  H3   CAL  CAM  109.24  3.000
 GI5  CAK  CAL  CAM  110.51  3.000
 GI5  H6   CAK  H5   107.08  3.000
 GI5  H6   CAK  CAJ  109.50  3.000
 GI5  H5   CAK  CAJ  109.34  3.000
 GI5  H6   CAK  CAL  109.94  3.000
 GI5  H5   CAK  CAL  110.84  3.000
 GI5  CAJ  CAK  CAL  110.09  3.000
 GI5  H8   CAJ  H7   107.36  3.000
 GI5  H8   CAJ  OAI  106.76  3.000
 GI5  H7   CAJ  OAI  110.26  3.000
 GI5  H8   CAJ  CAK  111.35  3.000
 GI5  H7   CAJ  CAK  109.66  3.000
 GI5  OAI  CAJ  CAK  111.34  3.000
 GI5  CAH  OAI  CAJ  112.50  3.000
 GI5  H9   CAH  OAG  110.32  3.000
 GI5  H9   CAH  OAI  108.53  3.000
 GI5  OAG  CAH  OAI  108.57  3.000
 GI5  H9   CAH  CAM  109.22  3.000
 GI5  OAI  CAH  CAM  110.99  3.000
 GI5  OAG  CAH  CAM  109.21  3.000
 GI5  CAF  OAG  CAH  115.45  3.000
 GI5  H11  CAF  H10  106.96  3.000
 GI5  H11  CAF  CAE  109.78  3.000
 GI5  H10  CAF  CAE  109.64  3.000
 GI5  H11  CAF  OAG  110.72  3.000
 GI5  H10  CAF  OAG  110.66  3.000
 GI5  CAE  CAF  OAG  109.06  3.000
 GI5  CAD  CAE  CAN  120.11  3.000
 GI5  CAD  CAE  CAF  119.98  3.000
 GI5  CAN  CAE  CAF  119.90  3.000
 GI5  H12  CAN  CAO  120.62  3.000
 GI5  H12  CAN  CAE  119.80  3.000
 GI5  CAO  CAN  CAE  119.57  3.000
 GI5  H13  CAD  CAC  119.42  3.000
 GI5  H13  CAD  CAE  119.72  3.000
 GI5  CAC  CAD  CAE  120.85  3.000
 GI5  CBE  CAC  CAB  120.34  3.000
 GI5  CAB  CAC  CAD  121.00  3.000
 GI5  CBE  CAC  CAD  118.66  3.000
 GI5  OAA  CAB  OBF  127.34  3.000
 GI5  OBF  CAB  CAC  116.28  3.000
 GI5  OAA  CAB  CAC  116.38  3.000
 GI5  H15  CBE  CAO  119.69  3.000
 GI5  H15  CBE  CAC  119.10  3.000
 GI5  CAO  CBE  CAC  121.21  3.000
 GI5  NAP  CAO  CBE  116.82  3.000
 GI5  CBE  CAO  CAN  119.59  3.000
 GI5  NAP  CAO  CAN  123.57  3.000
 GI5  H16  NAP  CAQ  116.39  3.000
 GI5  H16  NAP  CAO  114.66  3.000
 GI5  CAQ  NAP  CAO  128.38  3.000
 GI5  CAR  CAQ  OBD  121.27  3.000
 GI5  OBD  CAQ  NAP  124.15  3.000
 GI5  CAR  CAQ  NAP  114.58  3.000
 GI5  CAY  CAR  CAS  106.98  3.000
 GI5  CAY  CAR  CAQ  125.97  3.000
 GI5  CAS  CAR  CAQ  126.94  3.000
 GI5  H17  CAS  NAT  120.76  3.000
 GI5  H17  CAS  CAR  128.88  3.000
 GI5  NAT  CAS  CAR  110.33  3.000
 GI5  CAX  CAY  CAZ  119.91  3.000
 GI5  CAZ  CAY  CAR  132.97  3.000
 GI5  CAX  CAY  CAR  107.10  3.000
 GI5  H18  CAZ  CBA  120.60  3.000
 GI5  H18  CAZ  CAY  120.78  3.000
 GI5  CBA  CAZ  CAY  118.62  3.000
 GI5  H19  CBA  CBB  119.48  3.000
 GI5  H19  CBA  CAZ  119.69  3.000
 GI5  CBB  CBA  CAZ  120.83  3.000
 GI5  H20  CBB  CBC  118.90  3.000
 GI5  H20  CBB  CBA  119.47  3.000
 GI5  CBC  CBB  CBA  121.63  3.000
 GI5  H21  CBC  CAX  122.34  3.000
 GI5  H21  CBC  CBB  120.31  3.000
 GI5  CAX  CBC  CBB  117.36  3.000
 GI5  NAT  CAX  CBC  131.08  3.000
 GI5  CBC  CAX  CAY  121.66  3.000
 GI5  NAT  CAX  CAY  107.26  3.000
 GI5  CAU  NAT  CAX  126.66  3.000
 GI5  CAX  NAT  CAS  108.33  3.000
 GI5  CAU  NAT  CAS  125.01  3.000
 GI5  CAV  CAU  OAW  123.35  3.000
 GI5  OAW  CAU  NAT  120.30  3.000
 GI5  CAV  CAU  NAT  116.34  3.000
 GI5  H24  CAV  H23  107.80  3.000
 GI5  H24  CAV  H22  108.71  3.000
 GI5  H23  CAV  H22  108.52  3.000
 GI5  H24  CAV  CAU  111.42  3.000
 GI5  H23  CAV  CAU  111.44  3.000
 GI5  H22  CAV  CAU  108.87  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
 GI5  CONST_01  CBE  CAO  CAN  CAE     0.00   0.0  0
 GI5  CONST_02  CBE  CAC  CAD  CAE     0.00   0.0  0
 GI5  CONST_03  CAC  CBE  CAO  CAN     0.00   0.0  0
 GI5  CONST_04  CAC  CAD  CAE  CAN     0.00   0.0  0
 GI5  CONST_05  CAO  CBE  CAC  CAD     0.00   0.0  0
 GI5  CONST_06  CAO  CAN  CAE  CAD     0.00   0.0  0
 GI5  CONST_07  CAX  NAT  CAS  CAR     0.00   0.0  0
 GI5  CONST_08  NAT  CAX  CAY  CAR     0.00   0.0  0
 GI5  CONST_09  CBC  CAX  CAY  CAR   180.00   0.0  0
 GI5  CONST_10  CBA  CAZ  CAY  CAR   180.00   0.0  0
 GI5  CONST_11  CBC  CAX  NAT  CAS   180.00   0.0  0
 GI5  CONST_12  CAY  CAX  NAT  CAS     0.00   0.0  0
 GI5  CONST_13  CAX  CAY  CAR  CAS     0.00   0.0  0
 GI5  CONST_14  CAZ  CAY  CAR  CAS   180.00   0.0  0
 GI5  CONST_15  CBB  CBC  CAX  CAY     0.00   0.0  0
 GI5  CONST_16  NAT  CAS  CAR  CAY     0.00   0.0  0
 GI5  CONST_17  CBB  CBA  CAZ  CAY     0.00   0.0  0
 GI5  CONST_18  NAT  CAX  CAY  CAZ   180.00   0.0  0
 GI5  CONST_19  CBC  CAX  CAY  CAZ     0.00   0.0  0
 GI5  CONST_20  CBC  CBB  CBA  CAZ     0.00   0.0  0
 GI5  CONST_21  CAX  CBC  CBB  CBA     0.00   0.0  0
 GI5  CONST_22  CAX  CAY  CAZ  CBA     0.00   0.0  0
 GI5  CONST_23  NAT  CAX  CBC  CBB   180.00   0.0  0
 GI5  CONST_24  CAO  CAN  CAE  CAF   180.00   0.0  0
 GI5  CONST_25  CAC  CAD  CAE  CAF   180.00   0.0  0
 GI5  CONST_26  NAP  CAO  CAN  CAE   180.00   0.0  0
 GI5  CONST_27  CAB  CAC  CAD  CAE   180.00   0.0  0
 GI5  CONST_28  NAP  CAO  CBE  CAC   180.00   0.0  0
 GI5  CONST_29  CAO  CBE  CAC  CAB   180.00   0.0  0
 GI5  CONST_30  NAT  CAS  CAR  CAQ   180.00   0.0  0
 GI5  CONST_31  CAX  CAY  CAR  CAQ   180.00   0.0  0
 GI5  CONST_32  CAZ  CAY  CAR  CAQ     0.00   0.0  0
 GI5  CONST_33  CAU  NAT  CAS  CAR   180.00   0.0  0
 GI5  CONST_34  CAU  NAT  CAX  CAY   180.00   0.0  0
 GI5  CONST_35  CAU  NAT  CAX  CBC     0.00   0.0  0
 GI5  CONST_36  H15  CBE  CAO  CAN   180.00   0.0  0
 GI5  CONST_37  H13  CAD  CAE  CAN   180.00   0.0  0
 GI5  CONST_38  H15  CBE  CAC  CAD   180.00   0.0  0
 GI5  CONST_39  H12  CAN  CAE  CAD   180.00   0.0  0
 GI5  CONST_40  H12  CAN  CAO  CBE   180.00   0.0  0
 GI5  CONST_41  H13  CAD  CAC  CBE   180.00   0.0  0
 GI5  CONST_42  H18  CAZ  CAY  CAR     0.00   0.0  0
 GI5  CONST_43  H21  CBC  CAX  CAY   180.00   0.0  0
 GI5  CONST_44  H17  CAS  CAR  CAY   180.00   0.0  0
 GI5  CONST_45  H19  CBA  CAZ  CAY   180.00   0.0  0
 GI5  CONST_46  H20  CBB  CBA  CAZ   180.00   0.0  0
 GI5  CONST_47  H21  CBC  CBB  CBA   180.00   0.0  0
 GI5  CONST_48  H18  CAZ  CBA  CBB   180.00   0.0  0
 GI5  CONST_49  H19  CBA  CBB  CBC   180.00   0.0  0
 GI5  CONST_50  H17  CAS  NAT  CAX   180.00   0.0  0
 GI5  CONST_51  H20  CBB  CBC  CAX   180.00   0.0  0
 GI5  CONST_52  H18  CAZ  CAY  CAX   180.00   0.0  0
 GI5  CONST_53  H21  CBC  CAX  NAT     0.00   0.0  0
 GI5  CONST_54  CAR  CAQ  NAP  CAO   180.00   0.0  0
 GI5  CONST_55  CAV  CAU  NAT  CAS     0.00   0.0  0
 GI5  CONST_56  OAW  CAU  NAT  CAS   180.00   0.0  0
 GI5  CONST_57  CAV  CAU  NAT  CAX   180.00   0.0  0
 GI5  CONST_58  OAW  CAU  NAT  CAX     0.00   0.0  0
 GI5  CONST_61  H16  NAP  CAO  CAN   180.00   0.0  0
 GI5  CONST_62  H16  NAP  CAO  CBE     0.00   0.0  0
 GI5  CONST_63  OBD  CAQ  NAP  CAO     0.00   0.0  0
 GI5  CONST_64  H16  NAP  CAQ  CAR     0.00   0.0  0
 GI5  CONST_65  H16  NAP  CAQ  OBD   180.00   0.0  0
 GI5  Var_01    CAJ  CAK  CAL  CAM    51.27  30.0  1
 GI5  Var_02    OAI  CAJ  CAK  CAL   -54.86  30.0  1
 GI5  Var_03    CAH  CAM  CAL  CAK   -52.17  30.0  1
 GI5  Var_04    CAH  OAI  CAJ  CAK    60.97  30.0  1
 GI5  Var_05    H5   CAK  CAL  CAM   172.36  30.0  1
 GI5  Var_06    H6   CAK  CAL  CAM   -69.45  30.0  1
 GI5  Var_07    H7   CAJ  CAK  CAL    67.45  30.0  1
 GI5  Var_08    H8   CAJ  CAK  CAL  -173.88  30.0  1
 GI5  Var_09    H1   CAM  CAL  CAK    67.95  30.0  1
 GI5  Var_10    H2   CAM  CAL  CAK  -173.14  30.0  1
 GI5  Var_11    H3   CAL  CAK  CAJ   -69.06  30.0  1
 GI5  Var_12    H4   CAL  CAK  CAJ   173.78  30.0  1
 GI5  Var_13    H5   CAK  CAJ  OAI  -176.85  30.0  1
 GI5  Var_14    H6   CAK  CAJ  OAI    66.12  30.0  1
 GI5  Var_15    H3   CAL  CAM  CAH    68.26  30.0  1
 GI5  Var_16    H4   CAL  CAM  CAH  -174.98  30.0  1
 GI5  Var_17    H7   CAJ  OAI  CAH   -60.99  30.0  1
 GI5  Var_18    H8   CAJ  OAI  CAH  -177.31  30.0  1
 GI5  Var_19    CAE  CAF  OAG  CAH  -164.35  30.0  3
 GI5  Var_20    CAN  CAE  CAF  OAG   -47.70  30.0  1
 GI5  Var_21    CAD  CAE  CAF  OAG   133.36  30.0  1
 GI5  Var_22    OAA  CAB  CAC  CAD   179.91  30.0  2
 GI5  Var_23    OBF  CAB  CAC  CAD    -0.08  30.0  2
 GI5  Var_24    CBE  CAC  CAB  OBF   179.68  30.0  2
 GI5  Var_25    CBE  CAC  CAB  OAA    -0.33  30.0  2
 GI5  Var_26    CAS  CAR  CAQ  NAP   -29.55  30.0  1
 GI5  Var_27    CAY  CAR  CAQ  NAP   154.77  30.0  1
 GI5  Var_28    CAS  CAR  CAQ  OBD   150.46  30.0  1
 GI5  Var_29    CAY  CAR  CAQ  OBD   -25.22  30.0  1
 GI5  Var_30    H10  CAF  CAE  CAN  -169.00  30.0  2
 GI5  Var_31    H11  CAF  CAE  CAN    73.77  30.0  2
 GI5  Var_32    H10  CAF  CAE  CAD    12.05  30.0  2
 GI5  Var_33    H11  CAF  CAE  CAD  -105.17  30.0  2
 GI5  Var_34    H10  CAF  OAG  CAH   -43.67  30.0  3
 GI5  Var_35    H11  CAF  OAG  CAH    74.76  30.0  3
 GI5  Var_36    H22  CAV  CAU  NAT   178.06  30.0  3
 GI5  Var_37    H23  CAV  CAU  NAT   -62.28  30.0  3
 GI5  Var_38    H24  CAV  CAU  NAT    58.17  30.0  3
 GI5  Var_39    H22  CAV  CAU  OAW    -1.61  30.0  3
 GI5  Var_40    H23  CAV  CAU  OAW   118.05  30.0  3
 GI5  Var_41    H24  CAV  CAU  OAW  -121.50  30.0  3

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
 GI5  chir_01  CAH  CAM  OAG  OAI  positiv

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
 GI5  plan-1  CAF  0.020
 GI5  plan-1  CAE  0.020
 GI5  plan-1  CAN  0.020
 GI5  plan-1  CAD  0.020
 GI5  plan-1  CAC  0.020
 GI5  plan-1  CAB  0.020
 GI5  plan-1  CBE  0.020
 GI5  plan-1  CAO  0.020
 GI5  plan-1  NAP  0.020
 GI5  plan-1  H12  0.020
 GI5  plan-1  H13  0.020
 GI5  plan-1  H15  0.020
 GI5  plan-2  CAQ  0.020
 GI5  plan-2  CAR  0.020
 GI5  plan-2  CAS  0.020
 GI5  plan-2  CAY  0.020
 GI5  plan-2  CAZ  0.020
 GI5  plan-2  CBA  0.020
 GI5  plan-2  CBB  0.020
 GI5  plan-2  CBC  0.020
 GI5  plan-2  CAX  0.020
 GI5  plan-2  NAT  0.020
 GI5  plan-2  CAU  0.020
 GI5  plan-2  OAW  0.020
 GI5  plan-2  CAV  0.020
 GI5  plan-2  H17  0.020
 GI5  plan-2  H18  0.020
 GI5  plan-2  H19  0.020
 GI5  plan-2  H20  0.020
 GI5  plan-2  H21  0.020
 GI5  plan-3  CAO  0.020
 GI5  plan-3  NAP  0.020
 GI5  plan-3  CAQ  0.020
 GI5  plan-3  OBD  0.020
 GI5  plan-3  CAR  0.020
 GI5  plan-3  H16  0.020
 GI5  plan-4  CAC  0.020
 GI5  plan-4  CAB  0.020
 GI5  plan-4  OBF  0.020
 GI5  plan-4  OAA  0.020

