# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 08:32:33 2020
#   Inital geometry file: a 174 line input string
#   Ligand name: 3-[4-(2-pyrrolidin-1-ylethoxy)benzyl]-2-[6-(2-pyrrolidin-1-ylethoxy)pyridin-3-yl]-1-benzothiophene-6-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc2c(Cc3ccc(OCCN4CCCC4)cc3)c(sc2c1)c5ccc(OCCN6CCCC6)nc5
#
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
 BT3  BT3  3-[4-(2-pyrrolidin-1-ylethoxy)benzyl]-2-[6-(2-pyrrolidin-1-ylethoxy)pyridin-3-yl]-1-benzothiophene-6-ol  ligand  76  39  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_BT3
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
 BT3  C1    C  CR6   0   0.351  -4.8747   0.0244   5.4136
 BT3  C2    C  CR16  0  -0.417  -5.0833  -0.6689   4.2323
 BT3  C3    C  CR56  0  -0.207  -4.3862  -0.2594   3.0993
 BT3  C4    C  CR56  0   0.162  -3.4912   0.8222   3.1121
 BT3  C5    C  CR16  0  -0.331  -3.3052   1.5030   4.3218
 BT3  C6    C  CR16  0  -0.331  -3.9846   1.1115   5.4530
 BT3  S1    S  S2    0   0.213  -4.4828  -0.9634   1.5227
 BT3  C8    C  CR5   0  -0.341  -3.3235   0.1793   0.8895
 BT3  C9    C  CR5   0   0.266  -2.8836   1.0562   1.8280
 BT3  C7    C  CH2   0  -0.661  -1.8018   2.0756   1.5949
 BT3  C10   C  CR6   0  -0.051  -2.9118   0.0713  -0.5123
 BT3  C12   C  CR16  0  -0.175  -3.0811   1.1229  -1.4222
 BT3  C14   C  CR16  0  -0.392  -2.6401   0.9886  -2.7170
 BT3  C16   C  CR6   0   0.551  -2.0421  -0.2252  -3.0828
 BT3  N1    N  N     0  -0.460  -1.8884  -1.2303  -2.2464
 BT3  C20   C  CR16  0  -0.073  -2.3108  -1.0806  -0.9943
 BT3  O2    O  O2    0  -0.472  -1.6258  -0.3402  -4.3417
 BT3  C24   C  CH2   0  -0.180  -1.0144  -1.5611  -4.7537
 BT3  C11   C  CR16  0  -0.288   0.2670   1.1070   0.5176
 BT3  C13   C  CR6   0   0.143  -0.4306   1.4499   1.6751
 BT3  C15   C  CR16  0  -0.290   0.1647   1.1617   2.8958
 BT3  C32   C  CR16  0  -0.367   1.4099   0.5485   2.9775
 BT3  C19   C  CR6   0   0.378   2.0902   0.2071   1.8107
 BT3  C21   C  CR16  0  -0.336   1.5067   0.4971   0.5765
 BT3  O3    O  O2    0  -0.474   3.2961  -0.3921   1.7750
 BT3  C25   C  CH2   0  -0.198   3.9642  -0.6701   2.9940
 BT3  C17   C  CH2   0  -0.465   7.5354   0.7848   0.6316
 BT3  C23   C  CH2   0  -0.467   8.5247   0.0017   1.5193
 BT3  C26   C  CH2   0  -0.274   7.6467  -1.0152   2.2458
 BT3  N2    N  NT    0  -0.428   6.3318  -0.3945   2.2690
 BT3  C27   C  CH2   0  -0.273   6.1711   0.1596   0.9328
 BT3  C22   C  CH2   0  -0.275   1.1278  -0.8426  -7.7717
 BT3  N3    N  NR5   0  -0.429   0.5863  -0.6581  -6.4352
 BT3  C28   C  CH2   0  -0.272   0.4311   0.7830  -6.3011
 BT3  C29   C  CH2   0  -0.468   1.6947   1.3581  -6.9518
 BT3  C30   C  CH2   0  -0.463   2.2038   0.2332  -7.8762
 BT3  C33   C  CH2   0  -0.298   5.3037  -1.3117   2.7043
 BT3  C34   C  CH2   0  -0.306  -0.6016  -1.4473  -6.2046
 BT3  O1    O  OH1   0  -0.631  -5.4986  -0.2943   6.5640
 BT3  H2    H  HCR6  0   0.283  -5.7692  -1.5071   4.1900
 BT3  H5    H  HCR6  0   0.254  -2.6276   2.3460   4.3781
 BT3  H6    H  HCR6  0   0.268  -3.8396   1.6404   6.3864
 BT3  H71   H  HCH2  0   0.279  -1.9269   2.5435   0.6182
 BT3  H72   H  HCH2  0   0.276  -1.8917   2.8816   2.3264
 BT3  H12   H  HCR6  0   0.273  -3.5647   2.0398  -1.1098
 BT3  H14   H  HCR6  0   0.277  -2.7580   1.7845  -3.4396
 BT3  H20   H  HCR6  0   0.263  -2.1517  -1.9263  -0.3332
 BT3  H241  H  HCH2  0   0.227  -0.1445  -1.7859  -4.1312
 BT3  H242  H  HCH2  0   0.234  -1.7261  -2.3834  -4.6432
 BT3  H11   H  HCR6  0   0.242  -0.1623   1.3264  -0.4524
 BT3  H15   H  HCR6  0   0.247  -0.3424   1.4175   3.8187
 BT3  H32   H  HCR6  0   0.277   1.8267   0.3485   3.9550
 BT3  H21   H  HCR6  0   0.259   2.0335   0.2445  -0.3355
 BT3  H251  H  HCH2  0   0.224   4.1124   0.2464   3.5762
 BT3  H252  H  HCH2  0   0.232   3.3650  -1.3588   3.6002
 BT3  H172  H  HCH2  0   0.232   7.7761   0.7133  -0.4289
 BT3  H231  H  HCH2  0   0.234   9.0175   0.6662   2.2295
 BT3  H232  H  HCH2  0   0.233   9.3084  -0.4896   0.9434
 BT3  H261  H  HCH2  0   0.232   7.9901  -1.2392   3.2583
 BT3  H262  H  HCH2  0   0.190   7.6303  -1.9675   1.6882
 BT3  H271  H  HCH2  0   0.186   5.9439  -0.6304   0.1968
 BT3  H272  H  HCH2  0   0.235   5.3616   0.8869   0.8901
 BT3  H221  H  HCH2  0   0.232   1.5139  -1.8566  -7.8985
 BT3  H222  H  HCH2  0   0.190   0.3586  -0.6871  -8.5477
 BT3  H281  H  HCH2  0   0.188  -0.4672   1.1381  -6.8332
 BT3  H282  H  HCH2  0   0.233   0.3268   1.0828  -5.2588
 BT3  H291  H  HCH2  0   0.234   2.4418   1.6095  -6.1987
 BT3  H292  H  HCH2  0   0.233   1.4701   2.2744  -7.4972
 BT3  H301  H  HCH2  0   0.232   3.1622  -0.1497  -7.5238
 BT3  H302  H  HCH2  0   0.233   2.3465   0.5629  -8.9047
 BT3  H331  H  HCH2  0   0.244   5.6369  -1.7582   3.6452
 BT3  H332  H  HCH2  0   0.201   5.1637  -2.1484   1.9975
 BT3  H341  H  HCH2  0   0.245  -0.3902  -2.4680  -6.5345
 BT3  H342  H  HCH2  0   0.201  -1.4597  -1.1001  -6.8069
 BT3  HO1   H  HOH1  0   0.476  -6.0758  -1.0560   6.4391
 BT3  H171  H  HCH2  0   0.233   7.5400   1.8443   0.8894

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
 BT3  C1   C2    aromatic  1.385  0.020  1.385
 BT3  C1   C6    aromatic  1.406  0.020  1.406
 BT3  C1   O1    single    1.347  0.020  1.347
 BT3  C2   C3    aromatic  1.392  0.020  1.392
 BT3  C2   H2    single    0.930  0.020  1.080
 BT3  C3   C4    aromatic  1.404  0.020  1.404
 BT3  C3   S1    aromatic  1.729  0.020  1.729
 BT3  C4   C5    aromatic  1.400  0.020  1.400
 BT3  C4   C9    aromatic  1.440  0.020  1.440
 BT3  C5   C6    aromatic  1.376  0.020  1.376
 BT3  C5   H5    single    0.930  0.020  1.080
 BT3  C6   H6    single    0.930  0.020  1.080
 BT3  S1   C8    aromatic  1.747  0.020  1.747
 BT3  C8   C9    aromatic  1.358  0.020  1.358
 BT3  C8   C10   single    1.465  0.020  1.465
 BT3  C9   C7    single    1.505  0.020  1.505
 BT3  C7   C13   single    1.509  0.020  1.509
 BT3  C7   H71   single    0.970  0.020  1.090
 BT3  C7   H72   single    0.970  0.020  1.090
 BT3  C10  C12   aromatic  1.401  0.020  1.401
 BT3  C10  C20   aromatic  1.386  0.020  1.386
 BT3  C12  C14   aromatic  1.374  0.020  1.374
 BT3  C12  H12   single    0.930  0.020  1.080
 BT3  C14  C16   aromatic  1.402  0.020  1.402
 BT3  C14  H14   single    0.930  0.020  1.080
 BT3  C16  N1    aromatic  1.317  0.020  1.317
 BT3  C16  O2    single    1.331  0.020  1.331
 BT3  N1   C20   aromatic  1.330  0.020  1.330
 BT3  C20  H20   single    0.930  0.020  1.080
 BT3  O2   C24   single    1.426  0.020  1.426
 BT3  C24  C34   single    1.513  0.020  1.513
 BT3  C24  H241  single    0.970  0.020  1.090
 BT3  C24  H242  single    0.970  0.020  1.090
 BT3  C11  C13   aromatic  1.394  0.020  1.394
 BT3  C11  C21   aromatic  1.383  0.020  1.383
 BT3  C11  H11   single    0.930  0.020  1.080
 BT3  C13  C15   aromatic  1.388  0.020  1.388
 BT3  C15  C32   aromatic  1.390  0.020  1.390
 BT3  C15  H15   single    0.930  0.020  1.080
 BT3  C32  C19   aromatic  1.393  0.020  1.393
 BT3  C32  H32   single    0.930  0.020  1.080
 BT3  C19  C21   aromatic  1.396  0.020  1.396
 BT3  C19  O3    single    1.347  0.020  1.347
 BT3  C21  H21   single    0.930  0.020  1.080
 BT3  O3   C25   single    1.418  0.020  1.418
 BT3  C25  C33   single    1.513  0.020  1.513
 BT3  C25  H251  single    0.970  0.020  1.090
 BT3  C25  H252  single    0.970  0.020  1.090
 BT3  C17  C23   single    1.543  0.020  1.543
 BT3  C17  C27   single    1.531  0.020  1.531
 BT3  C17  H171  single    0.970  0.020  1.090
 BT3  C17  H172  single    0.970  0.020  1.090
 BT3  C23  C26   single    1.527  0.020  1.527
 BT3  C23  H231  single    0.970  0.020  1.090
 BT3  C23  H232  single    0.970  0.020  1.090
 BT3  C26  N2    single    1.454  0.020  1.454
 BT3  C26  H261  single    0.970  0.020  1.090
 BT3  C26  H262  single    0.970  0.020  1.090
 BT3  N2   C27   single    1.455  0.020  1.455
 BT3  N2   C33   single    1.445  0.020  1.445
 BT3  C27  H271  single    0.970  0.020  1.090
 BT3  C27  H272  single    0.970  0.020  1.090
 BT3  C22  N3    single    1.454  0.020  1.454
 BT3  C22  C30   single    1.525  0.020  1.525
 BT3  C22  H221  single    0.970  0.020  1.090
 BT3  C22  H222  single    0.970  0.020  1.090
 BT3  N3   C28   single    1.456  0.020  1.456
 BT3  N3   C34   single    1.445  0.020  1.445
 BT3  C28  C29   single    1.533  0.020  1.533
 BT3  C28  H281  single    0.970  0.020  1.090
 BT3  C28  H282  single    0.970  0.020  1.090
 BT3  C29  C30   single    1.542  0.020  1.542
 BT3  C29  H291  single    0.970  0.020  1.090
 BT3  C29  H292  single    0.970  0.020  1.090
 BT3  C30  H301  single    0.970  0.020  1.090
 BT3  C30  H302  single    0.970  0.020  1.090
 BT3  C33  H331  single    0.970  0.020  1.090
 BT3  C33  H332  single    0.970  0.020  1.090
 BT3  C34  H341  single    0.970  0.020  1.090
 BT3  C34  H342  single    0.970  0.020  1.090
 BT3  O1   HO1   single    0.850  0.020  0.980

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
 BT3  O1    C1   C6    116.90  3.000
 BT3  O1    C1   C2    122.69  3.000
 BT3  C6    C1   C2    120.41  3.000
 BT3  H2    C2   C3    120.84  3.000
 BT3  H2    C2   C1    121.03  3.000
 BT3  C3    C2   C1    118.13  3.000
 BT3  S1    C3   C4    110.95  3.000
 BT3  S1    C3   C2    126.47  3.000
 BT3  C4    C3   C2    122.58  3.000
 BT3  C9    C4   C5    129.44  3.000
 BT3  C9    C4   C3    112.71  3.000
 BT3  C5    C4   C3    117.85  3.000
 BT3  H5    C5   C6    119.17  3.000
 BT3  H5    C5   C4    120.43  3.000
 BT3  C6    C5   C4    120.40  3.000
 BT3  H6    C6   C5    120.23  3.000
 BT3  H6    C6   C1    119.13  3.000
 BT3  C5    C6   C1    120.63  3.000
 BT3  C8    S1   C3     91.55  3.000
 BT3  C10   C8   C9    128.17  3.000
 BT3  C10   C8   S1    119.02  3.000
 BT3  C9    C8   S1    112.77  3.000
 BT3  C7    C9   C8    124.30  3.000
 BT3  C7    C9   C4    123.48  3.000
 BT3  C8    C9   C4    112.01  3.000
 BT3  H72   C7   H71   105.90  3.000
 BT3  H72   C7   C13   110.19  3.000
 BT3  H71   C7   C13   109.25  3.000
 BT3  H72   C7   C9    109.70  3.000
 BT3  H71   C7   C9    110.31  3.000
 BT3  C13   C7   C9    111.35  3.000
 BT3  C20   C10  C12   116.78  3.000
 BT3  C20   C10  C8    121.06  3.000
 BT3  C12   C10  C8    122.15  3.000
 BT3  H12   C12  C14   119.86  3.000
 BT3  H12   C12  C10   120.16  3.000
 BT3  C14   C12  C10   119.98  3.000
 BT3  H14   C14  C16   120.63  3.000
 BT3  H14   C14  C12   121.50  3.000
 BT3  C16   C14  C12   117.87  3.000
 BT3  O2    C16  N1    119.89  3.000
 BT3  O2    C16  C14   117.07  3.000
 BT3  N1    C16  C14   123.03  3.000
 BT3  C20   N1   C16   118.37  3.000
 BT3  H20   C20  N1    116.06  3.000
 BT3  H20   C20  C10   119.97  3.000
 BT3  N1    C20  C10   123.97  3.000
 BT3  C24   O2   C16   118.77  3.000
 BT3  H242  C24  H241  107.81  3.000
 BT3  H242  C24  C34   109.34  3.000
 BT3  H241  C24  C34   110.15  3.000
 BT3  H242  C24  O2    109.61  3.000
 BT3  H241  C24  O2    110.66  3.000
 BT3  C34   C24  O2    109.25  3.000
 BT3  H11   C11  C21   118.86  3.000
 BT3  H11   C11  C13   119.69  3.000
 BT3  C21   C11  C13   121.44  3.000
 BT3  C15   C13  C11   117.66  3.000
 BT3  C15   C13  C7    121.49  3.000
 BT3  C11   C13  C7    120.82  3.000
 BT3  H15   C15  C32   118.24  3.000
 BT3  H15   C15  C13   119.94  3.000
 BT3  C32   C15  C13   121.82  3.000
 BT3  H32   C32  C19   121.58  3.000
 BT3  H32   C32  C15   118.67  3.000
 BT3  C19   C32  C15   119.75  3.000
 BT3  O3    C19  C21   116.32  3.000
 BT3  O3    C19  C32   124.63  3.000
 BT3  C21   C19  C32   119.05  3.000
 BT3  H21   C21  C19   119.52  3.000
 BT3  H21   C21  C11   120.20  3.000
 BT3  C19   C21  C11   120.27  3.000
 BT3  C25   O3   C19   119.10  3.000
 BT3  H252  C25  H251  107.80  3.000
 BT3  H252  C25  C33   108.87  3.000
 BT3  H251  C25  C33   109.67  3.000
 BT3  H252  C25  O3    109.96  3.000
 BT3  H251  C25  O3    110.89  3.000
 BT3  C33   C25  O3    109.62  3.000
 BT3  H172  C17  H171  107.03  3.000
 BT3  H172  C17  C27   111.20  3.000
 BT3  H171  C17  C27   110.74  3.000
 BT3  H172  C17  C23   112.65  3.000
 BT3  H171  C17  C23   110.76  3.000
 BT3  C27   C17  C23   104.54  3.000
 BT3  H232  C23  H231  107.10  3.000
 BT3  H232  C23  C26   111.39  3.000
 BT3  H231  C23  C26   110.84  3.000
 BT3  H232  C23  C17   112.70  3.000
 BT3  H231  C23  C17   110.81  3.000
 BT3  C26   C23  C17   104.06  3.000
 BT3  H262  C26  H261  107.22  3.000
 BT3  H262  C26  N2    111.28  3.000
 BT3  H261  C26  N2    110.92  3.000
 BT3  H262  C26  C23   110.04  3.000
 BT3  H261  C26  C23   113.37  3.000
 BT3  N2    C26  C23   104.08  3.000
 BT3  C33   N2   C27   116.09  3.000
 BT3  C33   N2   C26   112.16  3.000
 BT3  C27   N2   C26   104.34  3.000
 BT3  H272  C27  H271  107.39  3.000
 BT3  H272  C27  N2    111.86  3.000
 BT3  H271  C27  N2    111.26  3.000
 BT3  H272  C27  C17   112.46  3.000
 BT3  H271  C27  C17   110.16  3.000
 BT3  N2    C27  C17   103.76  3.000
 BT3  H222  C22  H221  107.19  3.000
 BT3  H222  C22  C30   110.13  3.000
 BT3  H221  C22  C30   113.42  3.000
 BT3  H222  C22  N3    111.65  3.000
 BT3  H221  C22  N3    110.86  3.000
 BT3  C30   C22  N3    103.67  3.000
 BT3  C34   N3   C28   116.00  3.000
 BT3  C34   N3   C22   112.56  3.000
 BT3  C28   N3   C22   104.48  3.000
 BT3  H282  C28  H281  107.16  3.000
 BT3  H282  C28  C29   112.44  3.000
 BT3  H281  C28  C29   110.23  3.000
 BT3  H282  C28  N3    111.76  3.000
 BT3  H281  C28  N3    111.18  3.000
 BT3  C29   C28  N3    104.14  3.000
 BT3  H292  C29  H291  107.04  3.000
 BT3  H292  C29  C30   112.41  3.000
 BT3  H291  C29  C30   110.85  3.000
 BT3  H292  C29  C28   110.97  3.000
 BT3  H291  C29  C28   110.99  3.000
 BT3  C30   C29  C28   104.65  3.000
 BT3  H302  C30  H301  107.23  3.000
 BT3  H302  C30  C29   112.85  3.000
 BT3  H301  C30  C29   110.64  3.000
 BT3  H302  C30  C22   111.75  3.000
 BT3  H301  C30  C22   110.51  3.000
 BT3  C29   C30  C22   103.91  3.000
 BT3  H332  C33  H331  106.26  3.000
 BT3  H332  C33  N2    112.23  3.000
 BT3  H331  C33  N2    107.55  3.000
 BT3  H332  C33  C25   109.37  3.000
 BT3  H331  C33  C25   106.16  3.000
 BT3  N2    C33  C25   114.73  3.000
 BT3  H342  C34  H341  106.21  3.000
 BT3  H342  C34  N3    112.34  3.000
 BT3  H341  C34  N3    107.63  3.000
 BT3  H342  C34  C24   109.55  3.000
 BT3  H341  C34  C24   105.78  3.000
 BT3  N3    C34  C24   114.74  3.000
 BT3  HO1   O1   C1    110.71  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
 BT3  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 BT3  CONST_02  S1   C3   C2   C1    180.00   0.0  0
 BT3  CONST_03  C4   C5   C6   C1      0.00   0.0  0
 BT3  CONST_04  C5   C6   C1   C2      0.00   0.0  0
 BT3  CONST_05  C5   C4   C3   C2      0.00   0.0  0
 BT3  CONST_06  C9   C4   C3   C2    180.00   0.0  0
 BT3  CONST_07  C8   S1   C3   C2    180.00   0.0  0
 BT3  CONST_08  C6   C1   C2   C3      0.00   0.0  0
 BT3  CONST_09  C6   C5   C4   C3      0.00   0.0  0
 BT3  CONST_10  C8   C9   C4   C3      0.00   0.0  0
 BT3  CONST_11  C9   C8   S1   C3      0.00   0.0  0
 BT3  CONST_12  C10  C8   S1   C3    180.00   0.0  0
 BT3  CONST_13  C8   S1   C3   C4      0.00   0.0  0
 BT3  CONST_14  S1   C8   C9   C4      0.00   0.0  0
 BT3  CONST_15  C10  C8   C9   C4    180.00   0.0  0
 BT3  CONST_16  S1   C3   C4   C5    180.00   0.0  0
 BT3  CONST_17  C8   C9   C4   C5    180.00   0.0  0
 BT3  CONST_18  C9   C4   C5   C6    180.00   0.0  0
 BT3  CONST_19  C9   C4   C3   S1      0.00   0.0  0
 BT3  CONST_22  C14  C12  C10  C8    180.00   0.0  0
 BT3  CONST_23  N1   C20  C10  C8    180.00   0.0  0
 BT3  CONST_26  C16  C14  C12  C10     0.00   0.0  0
 BT3  CONST_27  C16  N1   C20  C10     0.00   0.0  0
 BT3  CONST_28  N1   C20  C10  C12     0.00   0.0  0
 BT3  CONST_29  N1   C16  C14  C12     0.00   0.0  0
 BT3  CONST_30  C20  C10  C12  C14     0.00   0.0  0
 BT3  CONST_31  C20  N1   C16  C14     0.00   0.0  0
 BT3  CONST_32  C32  C15  C13  C11     0.00   0.0  0
 BT3  CONST_33  C32  C19  C21  C11     0.00   0.0  0
 BT3  CONST_34  C19  C21  C11  C13     0.00   0.0  0
 BT3  CONST_35  C19  C32  C15  C13     0.00   0.0  0
 BT3  CONST_36  C21  C11  C13  C15     0.00   0.0  0
 BT3  CONST_37  C21  C19  C32  C15     0.00   0.0  0
 BT3  CONST_38  O1   C1   C2   C3    180.00   0.0  0
 BT3  CONST_39  C7   C9   C4   C3    180.00   0.0  0
 BT3  CONST_40  C7   C9   C4   C5      0.00   0.0  0
 BT3  CONST_41  O1   C1   C6   C5    180.00   0.0  0
 BT3  CONST_42  C7   C9   C8   S1    180.00   0.0  0
 BT3  CONST_43  C10  C8   C9   C7      0.00   0.0  0
 BT3  CONST_44  C21  C11  C13  C7    180.00   0.0  0
 BT3  CONST_45  C32  C15  C13  C7    180.00   0.0  0
 BT3  CONST_46  O2   C16  C14  C12   180.00   0.0  0
 BT3  CONST_47  O2   C16  N1   C20   180.00   0.0  0
 BT3  CONST_48  O3   C19  C21  C11   180.00   0.0  0
 BT3  CONST_49  O3   C19  C32  C15   180.00   0.0  0
 BT3  CONST_50  H5   C5   C6   C1    180.00   0.0  0
 BT3  CONST_51  H6   C6   C1   C2    180.00   0.0  0
 BT3  CONST_52  H2   C2   C3   C4    180.00   0.0  0
 BT3  CONST_53  H12  C12  C10  C8      0.00   0.0  0
 BT3  CONST_54  H20  C20  C10  C8      0.00   0.0  0
 BT3  CONST_55  H14  C14  C12  C10   180.00   0.0  0
 BT3  CONST_56  H15  C15  C13  C11   180.00   0.0  0
 BT3  CONST_57  H21  C21  C11  C13   180.00   0.0  0
 BT3  CONST_58  H32  C32  C15  C13   180.00   0.0  0
 BT3  CONST_59  H11  C11  C13  C15   180.00   0.0  0
 BT3  Var_01    N2   C26  C23  C17   -25.90  30.0  1
 BT3  Var_02    C26  N2   C27  C17   -42.52  30.0  1
 BT3  Var_03    N2   C27  C17  C23    25.02  30.0  1
 BT3  Var_04    C27  N2   C26  C23    43.03  30.0  1
 BT3  Var_05    C27  C17  C23  C26     0.49  30.0  1
 BT3  Var_06    C29  C28  N3   C22   -40.81  30.0  1
 BT3  Var_07    C28  C29  C30  C22     4.75  30.0  1
 BT3  Var_08    C29  C30  C22  N3    -29.21  30.0  1
 BT3  Var_09    C30  C29  C28  N3     21.28  30.0  1
 BT3  Var_10    C30  C22  N3   C28    44.08  30.0  1
 BT3  Var_11    C13  C7   C9   C4     95.00  30.0  2
 BT3  Var_12    C11  C13  C7   C9     99.73  30.0  2
 BT3  Var_13    C22  N3   C34  C24   165.85  30.0  1
 BT3  Var_14    C34  C24  O2   C16  -178.85  30.0  3
 BT3  Var_15    N3   C34  C24  O2     76.04  30.0  3
 BT3  Var_16    C33  C25  O3   C19  -178.75  30.0  3
 BT3  Var_17    N2   C33  C25  O3     77.26  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
 BT3  plan-1  C8   0.020
 BT3  plan-1  C10  0.020
 BT3  plan-1  C12  0.020
 BT3  plan-1  C14  0.020
 BT3  plan-1  C16  0.020
 BT3  plan-1  N1   0.020
 BT3  plan-1  C20  0.020
 BT3  plan-1  O2   0.020
 BT3  plan-1  H12  0.020
 BT3  plan-1  H14  0.020
 BT3  plan-1  H20  0.020
 BT3  plan-2  C7   0.020
 BT3  plan-2  C11  0.020
 BT3  plan-2  C13  0.020
 BT3  plan-2  C15  0.020
 BT3  plan-2  C32  0.020
 BT3  plan-2  C19  0.020
 BT3  plan-2  C21  0.020
 BT3  plan-2  O3   0.020
 BT3  plan-2  H11  0.020
 BT3  plan-2  H15  0.020
 BT3  plan-2  H32  0.020
 BT3  plan-2  H21  0.020
 BT3  plan-3  C1   0.020
 BT3  plan-3  C2   0.020
 BT3  plan-3  C3   0.020
 BT3  plan-3  C4   0.020
 BT3  plan-3  C5   0.020
 BT3  plan-3  C6   0.020
 BT3  plan-3  S1   0.020
 BT3  plan-3  C8   0.020
 BT3  plan-3  C9   0.020
 BT3  plan-3  C7   0.020
 BT3  plan-3  C10  0.020
 BT3  plan-3  O1   0.020
 BT3  plan-3  H2   0.020
 BT3  plan-3  H5   0.020
 BT3  plan-3  H6   0.020

