# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 19:11:39 2020
#   Inital geometry file: a 176 line input string
#   Ligand name: {2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-2H-indazol-3-yl]-3,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl}[5-(piperidin-1-yl)pyrazin-2-yl]methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1cc(O)c(F)cc1c2ccc3c(c2)n[nH]c3c4[nH]c5CN(CCc5n4)C(=O)c6cnc(cn6)N7CCCCC7
#
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
 7GS  7GS  {2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-2H-indazol-3-yl]-3,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl}[5-(piperidin-1-yl)pyrazin-2-yl]methanone  ligand  73  42  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7GS
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
 7GS  C4   C  CR16  0  -0.390    8.7888  -0.3376   1.8570
 7GS  C5   C  CR6   0   0.226    9.6725  -0.6539   0.8327
 7GS  C7   C  CR6   0   0.438    9.1336  -0.8993  -0.4235
 7GS  C10  C  CR6   0   0.019    6.9026  -0.4948   0.3678
 7GS  C13  C  CR16  0  -0.319    3.4577   0.9972  -0.1026
 7GS  C15  C  CR5   0   0.369    1.4151  -0.4057  -0.8881
 7GS  C20  C  CR16  0  -0.346    4.7700  -1.5230  -0.3526
 7GS  C21  C  CR5   0   0.414    0.2836   0.4841  -0.9411
 7GS  C24  C  CH2   0  -0.361   -3.1743   1.4051  -1.6392
 7GS  C26  C  CH2   0  -0.340   -2.7167   3.7861  -1.2749
 7GS  C28  C  CR5   0   0.126   -0.9282   2.2282  -0.7512
 7GS  C1   C  CH3   0  -0.655    6.0068  -1.3309   3.4254
 7GS  C3   C  CR6   0   0.097    7.4153  -0.2557   1.6501
 7GS  O6   O  OH1   0  -0.629   10.9906  -0.7103   1.0955
 7GS  F8   F  F     0  -0.325    9.9768  -1.2106  -1.4297
 7GS  C9   C  CR16  0  -0.435    7.7811  -0.8232  -0.6628
 7GS  C11  C  CR6   0   0.031    5.4527  -0.4114   0.0658
 7GS  C12  C  CR16  0  -0.300    4.7859   0.8484   0.1783
 7GS  C14  C  CR56  0  -0.131    2.7385  -0.1415  -0.5200
 7GS  N16  N  NR15  0  -0.511    1.3934  -1.7144  -1.1913
 7GS  N17  N  N     0  -0.300    2.5515  -2.3441  -1.0648
 7GS  C19  C  CR56  0   0.253    3.3948  -1.3941  -0.6524
 7GS  N22  N  NR15  0  -0.684   -0.9498   0.1555  -1.4055
 7GS  C23  C  CR5   0   0.282   -1.7327   1.2627  -1.2848
 7GS  N25  N  NT    0  -0.472   -3.6303   2.6670  -1.0732
 7GS  C27  C  CH2   0  -0.514   -1.4152   3.6112  -0.4928
 7GS  N29  N  N     0  -0.475    0.3214   1.7354  -0.5378
 7GS  C31  C  C     0   0.548   -4.6087   2.7800  -0.1428
 7GS  O32  O  O     0  -0.486   -4.6871   3.7456   0.6076
 7GS  C33  C  CR6   0   0.001   -5.6619   1.7317  -0.0761
 7GS  C34  C  CR16  0  -0.055   -6.3299   1.4977   1.1159
 7GS  N35  N  N     0  -0.442   -7.3264   0.6378   1.2140
 7GS  C36  C  CR6   0   0.504   -7.7276  -0.0063   0.1139
 7GS  C37  C  CR16  0  -0.174   -7.0394   0.2382  -1.1099
 7GS  N38  N  N     0  -0.355   -6.0427   1.0798  -1.1795
 7GS  N39  N  NT    0  -0.481   -8.7870  -0.8352   0.2109
 7GS  C40  C  CH2   0  -0.336   -9.1649  -1.7755  -0.8324
 7GS  C41  C  CH2   0  -0.430   -8.6747  -3.1791  -0.4896
 7GS  C42  C  CH2   0  -0.444   -9.1846  -3.6089   0.8829
 7GS  C43  C  CH2   0  -0.436   -8.8648  -2.5605   1.9445
 7GS  C44  C  CH2   0  -0.326   -9.3556  -1.1857   1.5057
 7GS  H1   H  HCR6  0   0.266    9.1926  -0.1574   2.8470
 7GS  H2   H  HCR6  0   0.254    2.9726   1.9591  -0.0138
 7GS  H3   H  HCR6  0   0.255    5.2641  -2.4826  -0.4420
 7GS  H4   H  HCH2  0   0.268   -3.3199   1.3957  -2.7241
 7GS  H5   H  HCH2  0   0.287   -3.7451   0.5734  -1.2350
 7GS  H6   H  HCH2  0   0.261   -2.4939   3.8348  -2.3441
 7GS  H7   H  HCH2  0   0.269   -3.2163   4.7119  -1.0043
 7GS  H8   H  HCH3  0   0.228    5.4368  -1.8974   2.6881
 7GS  H9   H  HCH3  0   0.226    6.8334  -1.9578   3.7622
 7GS  H10  H  HCH3  0   0.232    5.3565  -1.1449   4.2807
 7GS  H11  H  HCH2  0   0.248    5.6727   0.6122   2.5683
 7GS  H12  H  HCH2  0   0.246    7.0765   0.5286   3.6026
 7GS  H13  H  HOH1  0   0.476   11.4913  -0.9610   0.3107
 7GS  H14  H  HCR6  0   0.275    7.4093  -1.0100  -1.6629
 7GS  H15  H  HCR6  0   0.257    5.3630   1.7121   0.4843
 7GS  H16  H  HNR5  0   0.427    0.5920  -2.2542  -1.4843
 7GS  H17  H  HNR5  0   0.421   -1.2472  -0.7311  -1.7828
 7GS  H18  H  HCH2  0   0.254   -0.6871   4.3548  -0.8246
 7GS  H19  H  HCH2  0   0.251   -1.5844   3.7844   0.5738
 7GS  H21  H  HCR6  0   0.270   -6.0417   2.0112   2.0259
 7GS  H22  H  HCR6  0   0.273   -7.3143  -0.2567  -2.0314
 7GS  H23  H  HCH2  0   0.252  -10.2566  -1.7707  -0.9046
 7GS  H24  H  HCH2  0   0.270   -8.7956  -1.4575  -1.8030
 7GS  H25  H  HCH2  0   0.241   -9.0128  -3.8747  -1.2607
 7GS  H26  H  HCH2  0   0.225   -7.5804  -3.1918  -0.5056
 7GS  H27  H  HCH2  0   0.219  -10.2696  -3.7489   0.8345
 7GS  H28  H  HCH2  0   0.240   -8.7580  -4.5748   1.1604
 7GS  H29  H  HCH2  0   0.239   -9.3317  -2.8248   2.8957
 7GS  H30  H  HCH2  0   0.225   -7.7856  -2.5167   2.1197
 7GS  H31  H  HCH2  0   0.272   -9.1088  -0.4204   2.2349
 7GS  H32  H  HCH2  0   0.242  -10.4441  -1.1977   1.3951
 7GS  C2   C  CH2   0  -0.524    6.5208  -0.0172   2.8380

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
 7GS  F8   C7   single    1.349  0.020  1.349
 7GS  O6   C5   single    1.345  0.020  1.345
 7GS  C41  C40  single    1.526  0.020  1.526
 7GS  C41  C42  single    1.526  0.020  1.526
 7GS  C7   C5   aromatic  1.389  0.020  1.389
 7GS  C7   C9   aromatic  1.376  0.020  1.376
 7GS  C5   C4   aromatic  1.389  0.020  1.389
 7GS  C40  N39  single    1.454  0.020  1.454
 7GS  C9   C10  aromatic  1.393  0.020  1.393
 7GS  C4   C3   aromatic  1.391  0.020  1.391
 7GS  C42  C43  single    1.526  0.020  1.526
 7GS  N35  C34  aromatic  1.320  0.020  1.320
 7GS  N35  C36  aromatic  1.336  0.020  1.336
 7GS  C10  C3   aromatic  1.402  0.020  1.402
 7GS  C10  C11  single    1.483  0.020  1.483
 7GS  C3   C2   single    1.506  0.020  1.506
 7GS  C12  C13  aromatic  1.366  0.020  1.366
 7GS  C12  C11  aromatic  1.430  0.020  1.430
 7GS  C34  C33  aromatic  1.386  0.020  1.386
 7GS  N39  C36  single    1.349  0.020  1.349
 7GS  N39  C44  single    1.457  0.020  1.457
 7GS  C43  C44  single    1.524  0.020  1.524
 7GS  C13  C14  aromatic  1.410  0.020  1.410
 7GS  C11  C20  aromatic  1.370  0.020  1.370
 7GS  C36  C37  aromatic  1.425  0.020  1.425
 7GS  C24  C23  single    1.491  0.020  1.491
 7GS  C24  N25  single    1.456  0.020  1.456
 7GS  C2   C1   single    1.528  0.020  1.528
 7GS  N22  C23  aromatic  1.362  0.020  1.362
 7GS  N22  C21  aromatic  1.358  0.020  1.358
 7GS  C23  C28  aromatic  1.365  0.020  1.365
 7GS  C14  C19  aromatic  1.420  0.020  1.420
 7GS  C14  C15  aromatic  1.399  0.020  1.399
 7GS  N25  C26  single    1.459  0.020  1.459
 7GS  N25  C31  single    1.355  0.020  1.355
 7GS  C20  C19  aromatic  1.413  0.020  1.413
 7GS  C33  C31  single    1.487  0.020  1.487
 7GS  C33  N38  aromatic  1.337  0.020  1.337
 7GS  C26  C27  single    1.528  0.020  1.528
 7GS  C31  O32  double    1.225  0.020  1.225
 7GS  C21  C15  single    1.440  0.020  1.440
 7GS  C21  N29  aromatic  1.315  0.020  1.315
 7GS  C19  N17  aromatic  1.336  0.020  1.336
 7GS  C37  N38  aromatic  1.306  0.020  1.306
 7GS  C15  N16  aromatic  1.344  0.020  1.344
 7GS  C28  N29  aromatic  1.360  0.020  1.360
 7GS  C28  C27  single    1.489  0.020  1.489
 7GS  N17  N16  aromatic  1.324  0.020  1.324
 7GS  C4   H1   single    0.930  0.020  1.080
 7GS  C13  H2   single    0.930  0.020  1.080
 7GS  C20  H3   single    0.930  0.020  1.080
 7GS  C24  H4   single    0.970  0.020  1.090
 7GS  C24  H5   single    0.970  0.020  1.090
 7GS  C26  H6   single    0.970  0.020  1.090
 7GS  C26  H7   single    0.970  0.020  1.090
 7GS  C1   H8   single    0.970  0.020  1.090
 7GS  C1   H9   single    0.970  0.020  1.090
 7GS  C1   H10  single    0.970  0.020  1.090
 7GS  C2   H11  single    0.970  0.020  1.090
 7GS  C2   H12  single    0.970  0.020  1.090
 7GS  O6   H13  single    0.850  0.020  0.980
 7GS  C9   H14  single    0.930  0.020  1.080
 7GS  C12  H15  single    0.930  0.020  1.080
 7GS  N16  H16  single    0.860  0.020  1.020
 7GS  N22  H17  single    0.860  0.020  1.020
 7GS  C27  H18  single    0.970  0.020  1.090
 7GS  C27  H19  single    0.970  0.020  1.090
 7GS  C34  H21  single    0.930  0.020  1.080
 7GS  C37  H22  single    0.930  0.020  1.080
 7GS  C40  H23  single    0.970  0.020  1.090
 7GS  C40  H24  single    0.970  0.020  1.090
 7GS  C41  H25  single    0.970  0.020  1.090
 7GS  C41  H26  single    0.970  0.020  1.090
 7GS  C42  H27  single    0.970  0.020  1.090
 7GS  C42  H28  single    0.970  0.020  1.090
 7GS  C43  H29  single    0.970  0.020  1.090
 7GS  C43  H30  single    0.970  0.020  1.090
 7GS  C44  H31  single    0.970  0.020  1.090
 7GS  C44  H32  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
 7GS  H1   C4   C3   119.57  3.000
 7GS  H1   C4   C5   118.31  3.000
 7GS  C3   C4   C5   122.12  3.000
 7GS  O6   C5   C7   123.33  3.000
 7GS  C7   C5   C4   117.41  3.000
 7GS  O6   C5   C4   119.26  3.000
 7GS  C9   C7   F8   119.84  3.000
 7GS  C9   C7   C5   121.94  3.000
 7GS  F8   C7   C5   118.22  3.000
 7GS  C11  C10  C9   118.62  3.000
 7GS  C11  C10  C3   122.29  3.000
 7GS  C9   C10  C3   119.10  3.000
 7GS  H2   C13  C14  120.94  3.000
 7GS  H2   C13  C12  121.10  3.000
 7GS  C14  C13  C12  117.96  3.000
 7GS  N16  C15  C14  104.99  3.000
 7GS  N16  C15  C21  125.50  3.000
 7GS  C14  C15  C21  129.51  3.000
 7GS  H3   C20  C19  120.48  3.000
 7GS  H3   C20  C11  121.12  3.000
 7GS  C19  C20  C11  118.40  3.000
 7GS  N29  C21  N22  111.17  3.000
 7GS  N29  C21  C15  123.63  3.000
 7GS  N22  C21  C15  125.20  3.000
 7GS  H5   C24  H4   106.99  3.000
 7GS  H5   C24  N25  110.74  3.000
 7GS  H4   C24  N25  110.55  3.000
 7GS  H5   C24  C23  110.26  3.000
 7GS  H4   C24  C23  111.30  3.000
 7GS  N25  C24  C23  107.04  3.000
 7GS  H7   C26  H6   107.42  3.000
 7GS  H7   C26  C27  111.20  3.000
 7GS  H6   C26  C27  109.39  3.000
 7GS  H7   C26  N25  109.35  3.000
 7GS  H6   C26  N25  107.28  3.000
 7GS  C27  C26  N25  112.01  3.000
 7GS  N29  C28  C27  127.58  3.000
 7GS  C27  C28  C23  122.14  3.000
 7GS  N29  C28  C23  110.28  3.000
 7GS  H10  C1   H9   107.93  3.000
 7GS  H10  C1   H8   107.90  3.000
 7GS  H9   C1   H8   107.83  3.000
 7GS  H10  C1   C2   110.83  3.000
 7GS  H9   C1   C2   110.97  3.000
 7GS  H8   C1   C2   111.25  3.000
 7GS  C2   C3   C10  122.10  3.000
 7GS  C2   C3   C4   118.58  3.000
 7GS  C10  C3   C4   119.15  3.000
 7GS  H13  O6   C5   111.15  3.000
 7GS  H14  C9   C10  120.47  3.000
 7GS  H14  C9   C7   119.24  3.000
 7GS  C10  C9   C7   120.28  3.000
 7GS  C12  C11  C20  120.44  3.000
 7GS  C20  C11  C10  120.24  3.000
 7GS  C12  C11  C10  119.30  3.000
 7GS  H15  C12  C11  118.46  3.000
 7GS  H15  C12  C13  119.31  3.000
 7GS  C11  C12  C13  122.23  3.000
 7GS  C19  C14  C15  104.25  3.000
 7GS  C15  C14  C13  135.47  3.000
 7GS  C19  C14  C13  120.27  3.000
 7GS  H16  N16  N17  117.88  3.000
 7GS  H16  N16  C15  126.80  3.000
 7GS  N17  N16  C15  115.31  3.000
 7GS  C19  N17  N16  104.09  3.000
 7GS  N17  C19  C14  111.37  3.000
 7GS  N17  C19  C20  127.95  3.000
 7GS  C14  C19  C20  120.68  3.000
 7GS  H17  N22  C23  125.35  3.000
 7GS  H17  N22  C21  127.48  3.000
 7GS  C23  N22  C21  107.16  3.000
 7GS  N22  C23  C28  105.71  3.000
 7GS  C28  C23  C24  126.51  3.000
 7GS  N22  C23  C24  127.77  3.000
 7GS  C31  N25  C26  118.90  3.000
 7GS  C31  N25  C24  124.42  3.000
 7GS  C26  N25  C24  114.51  3.000
 7GS  H19  C27  H18  106.95  3.000
 7GS  H19  C27  C28  111.53  3.000
 7GS  H18  C27  C28  111.20  3.000
 7GS  H19  C27  C26  110.43  3.000
 7GS  H18  C27  C26  109.53  3.000
 7GS  C28  C27  C26  107.22  3.000
 7GS  C28  N29  C21  105.68  3.000
 7GS  C33  C31  O32  118.85  3.000
 7GS  O32  C31  N25  122.17  3.000
 7GS  C33  C31  N25  118.90  3.000
 7GS  N38  C33  C34  119.35  3.000
 7GS  N38  C33  C31  120.55  3.000
 7GS  C34  C33  C31  119.91  3.000
 7GS  H21  C34  N35  116.55  3.000
 7GS  H21  C34  C33  120.92  3.000
 7GS  N35  C34  C33  122.53  3.000
 7GS  C36  N35  C34  118.65  3.000
 7GS  N39  C36  C37  123.13  3.000
 7GS  C37  C36  N35  118.63  3.000
 7GS  N39  C36  N35  118.22  3.000
 7GS  H22  C37  N38  116.31  3.000
 7GS  H22  C37  C36  122.04  3.000
 7GS  N38  C37  C36  121.65  3.000
 7GS  C37  N38  C33  119.17  3.000
 7GS  C44  N39  C40  112.37  3.000
 7GS  C44  N39  C36  121.22  3.000
 7GS  C40  N39  C36  123.36  3.000
 7GS  H24  C40  H23  106.20  3.000
 7GS  H24  C40  C41  111.16  3.000
 7GS  H23  C40  C41  109.85  3.000
 7GS  H24  C40  N39  111.31  3.000
 7GS  H23  C40  N39  107.68  3.000
 7GS  C41  C40  N39  110.49  3.000
 7GS  H26  C41  H25  106.97  3.000
 7GS  H26  C41  C42  110.12  3.000
 7GS  H25  C41  C42  110.62  3.000
 7GS  H26  C41  C40  109.18  3.000
 7GS  H25  C41  C40  109.13  3.000
 7GS  C42  C41  C40  110.72  3.000
 7GS  H28  C42  H27  106.57  3.000
 7GS  H28  C42  C43  110.43  3.000
 7GS  H27  C42  C43  109.04  3.000
 7GS  H28  C42  C41  110.32  3.000
 7GS  H27  C42  C41  109.11  3.000
 7GS  C43  C42  C41  111.23  3.000
 7GS  H30  C43  H29  106.97  3.000
 7GS  H30  C43  C44  109.12  3.000
 7GS  H29  C43  C44  109.35  3.000
 7GS  H30  C43  C42  110.22  3.000
 7GS  H29  C43  C42  110.49  3.000
 7GS  C44  C43  C42  110.60  3.000
 7GS  H32  C44  H31  107.57  3.000
 7GS  H32  C44  C43  109.84  3.000
 7GS  H31  C44  C43  111.67  3.000
 7GS  H32  C44  N39  107.52  3.000
 7GS  H31  C44  N39  109.80  3.000
 7GS  C43  C44  N39  110.31  3.000
 7GS  H12  C2   H11  106.30  3.000
 7GS  H12  C2   C3   109.23  3.000
 7GS  H11  C2   C3   111.01  3.000
 7GS  H12  C2   C1   109.38  3.000
 7GS  H11  C2   C1   109.26  3.000
 7GS  C3   C2   C1   111.52  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
 7GS  CONST_01  C9   C7   C5   C4      0.00   0.0  0
 7GS  CONST_02  C9   C10  C3   C4      0.00   0.0  0
 7GS  CONST_03  C11  C10  C3   C4    180.00   0.0  0
 7GS  CONST_04  C10  C9   C7   C5      0.00   0.0  0
 7GS  CONST_05  C10  C3   C4   C5      0.00   0.0  0
 7GS  CONST_06  C3   C4   C5   C7      0.00   0.0  0
 7GS  CONST_07  C3   C10  C9   C7      0.00   0.0  0
 7GS  CONST_08  C11  C10  C9   C7    180.00   0.0  0
 7GS  CONST_09  C13  C12  C11  C10   180.00   0.0  0
 7GS  CONST_10  C19  C20  C11  C10   180.00   0.0  0
 7GS  CONST_11  C20  C11  C12  C13     0.00   0.0  0
 7GS  CONST_12  C20  C19  C14  C13     0.00   0.0  0
 7GS  CONST_13  N17  C19  C14  C13   180.00   0.0  0
 7GS  CONST_14  C21  C15  C14  C13     0.00   0.0  0
 7GS  CONST_15  N16  C15  C14  C13   180.00   0.0  0
 7GS  CONST_16  C12  C13  C14  C15   180.00   0.0  0
 7GS  CONST_17  C20  C19  C14  C15   180.00   0.0  0
 7GS  CONST_18  N17  C19  C14  C15     0.00   0.0  0
 7GS  CONST_19  C23  N22  C21  C15   180.00   0.0  0
 7GS  CONST_20  C28  N29  C21  C15   180.00   0.0  0
 7GS  CONST_21  C19  N17  N16  C15     0.00   0.0  0
 7GS  CONST_24  N16  N17  C19  C20   180.00   0.0  0
 7GS  CONST_25  C28  C23  N22  C21     0.00   0.0  0
 7GS  CONST_26  C19  C14  C15  C21   180.00   0.0  0
 7GS  CONST_27  N17  N16  C15  C21   180.00   0.0  0
 7GS  CONST_28  C23  C28  N29  C21     0.00   0.0  0
 7GS  CONST_29  N22  C21  N29  C28     0.00   0.0  0
 7GS  CONST_32  C14  C13  C12  C11     0.00   0.0  0
 7GS  CONST_33  C14  C19  C20  C11     0.00   0.0  0
 7GS  CONST_34  N17  C19  C20  C11   180.00   0.0  0
 7GS  CONST_35  C19  C14  C13  C12     0.00   0.0  0
 7GS  CONST_36  C19  C20  C11  C12     0.00   0.0  0
 7GS  CONST_37  N16  N17  C19  C14     0.00   0.0  0
 7GS  CONST_38  N22  C21  C15  C14   180.00   0.0  0
 7GS  CONST_39  N29  C21  C15  C14     0.00   0.0  0
 7GS  CONST_40  N17  N16  C15  C14     0.00   0.0  0
 7GS  CONST_41  C19  C14  C15  N16     0.00   0.0  0
 7GS  CONST_42  N22  C21  C15  N16     0.00   0.0  0
 7GS  CONST_43  N29  C21  C15  N16   180.00   0.0  0
 7GS  CONST_44  N29  C28  C23  N22     0.00   0.0  0
 7GS  CONST_45  N29  C21  N22  C23     0.00   0.0  0
 7GS  CONST_46  C36  N35  C34  C33     0.00   0.0  0
 7GS  CONST_47  C36  C37  N38  C33     0.00   0.0  0
 7GS  CONST_48  C37  C36  N35  C34     0.00   0.0  0
 7GS  CONST_49  C37  N38  C33  C34     0.00   0.0  0
 7GS  CONST_50  N38  C33  C34  N35     0.00   0.0  0
 7GS  CONST_51  N38  C37  C36  N35     0.00   0.0  0
 7GS  CONST_52  N39  C36  N35  C34   180.00   0.0  0
 7GS  CONST_53  N39  C36  C37  N38   180.00   0.0  0
 7GS  CONST_54  F8   C7   C5   C4    180.00   0.0  0
 7GS  CONST_55  C2   C3   C4   C5    180.00   0.0  0
 7GS  CONST_56  F8   C7   C9   C10   180.00   0.0  0
 7GS  CONST_57  C9   C10  C3   C2    180.00   0.0  0
 7GS  CONST_58  C11  C10  C3   C2      0.00   0.0  0
 7GS  CONST_59  O6   C5   C4   C3    180.00   0.0  0
 7GS  CONST_60  C9   C7   C5   O6    180.00   0.0  0
 7GS  CONST_61  N35  C34  C33  C31   180.00   0.0  0
 7GS  CONST_62  C37  N38  C33  C31   180.00   0.0  0
 7GS  CONST_64  C33  C31  N25  C26   180.00   0.0  0
 7GS  CONST_65  H14  C9   C7   C5    180.00   0.0  0
 7GS  CONST_66  H1   C4   C5   C7    180.00   0.0  0
 7GS  CONST_67  H15  C12  C11  C10     0.00   0.0  0
 7GS  CONST_68  H3   C20  C11  C10     0.00   0.0  0
 7GS  CONST_69  H2   C13  C14  C15     0.00   0.0  0
 7GS  CONST_70  H17  N22  C21  C15     0.00   0.0  0
 7GS  CONST_71  H16  N16  C15  C21     0.00   0.0  0
 7GS  CONST_72  H22  C37  N38  C33   180.00   0.0  0
 7GS  CONST_73  H21  C34  N35  C36   180.00   0.0  0
 7GS  CONST_75  O32  C31  N25  C26     0.00   0.0  0
 7GS  Var_01    C27  C26  N25  C24   -67.53  30.0  1
 7GS  Var_02    C23  C24  N25  C26    44.46  30.0  1
 7GS  Var_03    C23  C28  C27  C26   -15.80  30.0  1
 7GS  Var_04    N25  C24  C23  C28   -10.94  30.0  1
 7GS  Var_05    N25  C26  C27  C28    47.81  30.0  1
 7GS  Var_06    C40  N39  C36  N35  -168.06  30.0  2
 7GS  Var_07    C41  C40  N39  C36   100.07  30.0  1
 7GS  Var_08    C43  C44  N39  C36  -100.22  30.0  1
 7GS  Var_09    C42  C41  C40  N39    55.19  30.0  1
 7GS  Var_10    C42  C43  C44  N39   -55.80  30.0  1
 7GS  Var_11    C43  C42  C41  C40   -52.01  30.0  1
 7GS  Var_12    C44  C43  C42  C41    52.36  30.0  1
 7GS  Var_13    C34  C33  C31  N25   154.22  30.0  2
 7GS  Var_14    C1   C2   C3   C4    -93.42  30.0  2
 7GS  Var_15    H8   C1   C2   C3    -59.65  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
 7GS  plan-1  C4   0.020
 7GS  plan-1  C5   0.020
 7GS  plan-1  C7   0.020
 7GS  plan-1  C10  0.020
 7GS  plan-1  C3   0.020
 7GS  plan-1  O6   0.020
 7GS  plan-1  F8   0.020
 7GS  plan-1  C9   0.020
 7GS  plan-1  C11  0.020
 7GS  plan-1  H1   0.020
 7GS  plan-1  H14  0.020
 7GS  plan-1  C2   0.020
 7GS  plan-2  C31  0.020
 7GS  plan-2  C33  0.020
 7GS  plan-2  C34  0.020
 7GS  plan-2  N35  0.020
 7GS  plan-2  C36  0.020
 7GS  plan-2  C37  0.020
 7GS  plan-2  N38  0.020
 7GS  plan-2  N39  0.020
 7GS  plan-2  H21  0.020
 7GS  plan-2  H22  0.020
 7GS  plan-3  C15  0.020
 7GS  plan-3  C21  0.020
 7GS  plan-3  C24  0.020
 7GS  plan-3  C28  0.020
 7GS  plan-3  N22  0.020
 7GS  plan-3  C23  0.020
 7GS  plan-3  C27  0.020
 7GS  plan-3  N29  0.020
 7GS  plan-3  H17  0.020
 7GS  plan-4  C10  0.020
 7GS  plan-4  C13  0.020
 7GS  plan-4  C15  0.020
 7GS  plan-4  C20  0.020
 7GS  plan-4  C21  0.020
 7GS  plan-4  C11  0.020
 7GS  plan-4  C12  0.020
 7GS  plan-4  C14  0.020
 7GS  plan-4  N16  0.020
 7GS  plan-4  N17  0.020
 7GS  plan-4  C19  0.020
 7GS  plan-4  H2   0.020
 7GS  plan-4  H3   0.020
 7GS  plan-4  H15  0.020
 7GS  plan-4  H16  0.020
 7GS  plan-5  C24  0.020
 7GS  plan-5  C26  0.020
 7GS  plan-5  N25  0.020
 7GS  plan-5  C31  0.020
 7GS  plan-5  O32  0.020
 7GS  plan-5  C33  0.020

