# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 19:32:36 2020
#   Inital geometry file: a 175 line input string
#   Ligand name: 1-[2-(4-{3-[4-(2-pyrrolidin-1-ylethoxy)benzyl]-1-benzothiophen-2-yl}phenoxy)ethyl]pyrrolidine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C1CCN(C1)CCOc2ccc(Cc3c(sc4ccccc34)c5ccc(OCCN6CCCC6)cc5)cc2
#
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
 BT2  BT2  1-[2-(4-{3-[4-(2-pyrrolidin-1-ylethoxy)benzyl]-1-benzothiophen-2-yl}phenoxy)ethyl]pyrrolidine  ligand  76  38  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_BT2
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
 BT2  C1    C  CR16  0  -0.274  -7.0186  -0.6198   1.9152
 BT2  C2    C  CR16  0  -0.279  -6.4467  -1.1852   0.7913
 BT2  C3    C  CR56  0  -0.224  -5.2499  -0.6514   0.3211
 BT2  C4    C  CR56  0   0.190  -4.6186   0.4352   0.9521
 BT2  C5    C  CR16  0  -0.346  -5.2227   0.9900   2.0872
 BT2  C6    C  CR16  0  -0.248  -6.4091   0.4643   2.5581
 BT2  S1    S  S2    0   0.212  -4.3496  -1.1751  -1.0604
 BT2  C8    C  CR5   0  -0.322  -3.1337   0.0451  -0.7903
 BT2  C9    C  CR5   0   0.247  -3.3931   0.8177   0.2976
 BT2  C7    C  CH2   0  -0.660  -2.4624   1.8693   0.8409
 BT2  C10   C  CR6   0   0.035  -1.9723   0.1009  -1.6854
 BT2  C12   C  CR16  0  -0.267  -1.1186  -0.9974  -1.8172
 BT2  C14   C  CR16  0  -0.335   0.0122  -0.9293  -2.6056
 BT2  C16   C  CR6   0   0.392   0.3249   0.2482  -3.2905
 BT2  C18   C  CR16  0  -0.371  -0.5319   1.3428  -3.1894
 BT2  C20   C  CR16  0  -0.277  -1.6662   1.2579  -2.3933
 BT2  O2    O  O2    0  -0.469   1.4575   0.2331  -4.0116
 BT2  C24   C  CH2   0  -0.203   1.8138   1.3845  -4.7623
 BT2  C11   C  CR16  0  -0.296  -1.5928   1.0419   3.0656
 BT2  C13   C  CR6   0   0.139  -1.3885   1.2610   1.7104
 BT2  C15   C  CR16  0  -0.278  -0.1635   0.8687   1.1684
 BT2  C32   C  CR16  0  -0.338   0.8122   0.2780   1.9496
 BT2  C19   C  CR6   0   0.373   0.5910   0.0603   3.3113
 BT2  C21   C  CR16  0  -0.370  -0.6240   0.4493   3.8688
 BT2  O3    O  O2    0  -0.469   1.5973  -0.5173   3.9961
 BT2  C25   C  CH2   0  -0.210   1.4469  -0.7185   5.3893
 BT2  C17   C  CH2   0  -0.466   5.3403   1.2464   6.3148
 BT2  C23   C  CH2   0  -0.464   6.1575  -0.0321   6.0337
 BT2  C26   C  CH2   0  -0.274   5.1250  -1.1536   6.1112
 BT2  N2    N  NT    0  -0.420   3.8890  -0.5068   5.7093
 BT2  C27   C  CH2   0  -0.283   3.8896   0.7620   6.4171
 BT2  C22   C  CH2   0  -0.274   4.3149   0.3228  -7.3831
 BT2  N3    N  NR5   0  -0.430   3.0711   0.3130  -6.6283
 BT2  C28   C  CH2   0  -0.273   2.7904  -1.0961  -6.4007
 BT2  C29   C  CH2   0  -0.463   3.1013  -1.7442  -7.7497
 BT2  C30   C  CH2   0  -0.469   4.1583  -0.8201  -8.3876
 BT2  C33   C  CH2   0  -0.296   2.7224  -1.3241   5.9305
 BT2  C34   C  CH2   0  -0.296   3.1394   1.1486  -5.4530
 BT2  H1    H  HCR6  0   0.261  -7.9486  -1.0183   2.2986
 BT2  H2    H  HCR6  0   0.267  -6.9182  -2.0204   0.2897
 BT2  H5    H  HCR6  0   0.249  -4.7707   1.8333   2.5944
 BT2  H6    H  HCR6  0   0.258  -6.8763   0.8965   3.4333
 BT2  H71   H  HCH2  0   0.273  -3.0347   2.6034   1.4121
 BT2  H72   H  HCH2  0   0.280  -2.0004   2.4249   0.0255
 BT2  H12   H  HCR6  0   0.256  -1.3316  -1.9123  -1.2780
 BT2  H14   H  HCR6  0   0.266   0.6712  -1.7844  -2.6894
 BT2  H18   H  HCR6  0   0.283  -0.3378   2.2642  -3.7211
 BT2  H20   H  HCR6  0   0.262  -2.3244   2.1156  -2.3328
 BT2  H241  H  HCH2  0   0.228   1.0406   1.6150  -5.5032
 BT2  H242  H  HCH2  0   0.236   1.9119   2.2475  -4.0955
 BT2  H11   H  HCR6  0   0.246  -2.5274   1.3413   3.5246
 BT2  H15   H  HCR6  0   0.247   0.0352   1.0293   0.1155
 BT2  H32   H  HCR6  0   0.257   1.7579  -0.0166   1.5113
 BT2  H21   H  HCR6  0   0.276  -0.8366   0.3062   4.9195
 BT2  H251  H  HCH2  0   0.237   0.6158  -1.4023   5.5969
 BT2  H252  H  HCH2  0   0.227   1.2190   0.2283   5.8914
 BT2  H172  H  HCH2  0   0.235   5.4557   1.9669   5.5051
 BT2  H231  H  HCH2  0   0.233   6.6047   0.0086   5.0399
 BT2  H232  H  HCH2  0   0.233   6.9668  -0.1811   6.7477
 BT2  H261  H  HCH2  0   0.233   5.3551  -1.9996   5.4595
 BT2  H262  H  HCH2  0   0.189   5.0640  -1.5417   7.1431
 BT2  H271  H  HCH2  0   0.192   3.6036   0.6289   7.4748
 BT2  H272  H  HCH2  0   0.233   3.1828   1.4689   5.9781
 BT2  H221  H  HCH2  0   0.232   4.4733   1.2947  -7.8563
 BT2  H222  H  HCH2  0   0.191   5.1837   0.1362  -6.7294
 BT2  H281  H  HCH2  0   0.187   3.4384  -1.5147  -5.6122
 BT2  H282  H  HCH2  0   0.235   1.7583  -1.2579  -6.0918
 BT2  H291  H  HCH2  0   0.232   2.2035  -1.7841  -8.3675
 BT2  H292  H  HCH2  0   0.232   3.4528  -2.7685  -7.6293
 BT2  H301  H  HCH2  0   0.235   3.8169  -0.4488  -9.3538
 BT2  H302  H  HCH2  0   0.233   5.1081  -1.3266  -8.5562
 BT2  H331  H  HCH2  0   0.241   2.8841  -2.2983   5.4601
 BT2  H332  H  HCH2  0   0.202   2.5515  -1.5204   7.0040
 BT2  H341  H  HCH2  0   0.246   3.4977   2.1331  -5.7655
 BT2  H342  H  HCH2  0   0.201   3.8696   0.7757  -4.7131
 BT2  H171  H  HCH2  0   0.234   5.6513   1.7444   7.2327

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
 BT2  C1   C2    aromatic  1.382  0.020  1.382
 BT2  C1   C6    aromatic  1.400  0.020  1.400
 BT2  C1   H1    single    0.930  0.020  1.080
 BT2  C2   C3    aromatic  1.392  0.020  1.392
 BT2  C2   H2    single    0.930  0.020  1.080
 BT2  C3   C4    aromatic  1.406  0.020  1.406
 BT2  C3   S1    aromatic  1.730  0.020  1.730
 BT2  C4   C5    aromatic  1.400  0.020  1.400
 BT2  C4   C9    aromatic  1.441  0.020  1.441
 BT2  C5   C6    aromatic  1.380  0.020  1.380
 BT2  C5   H5    single    0.930  0.020  1.080
 BT2  C6   H6    single    0.930  0.020  1.080
 BT2  S1   C8    aromatic  1.744  0.020  1.744
 BT2  C8   C9    aromatic  1.359  0.020  1.359
 BT2  C8   C10   single    1.467  0.020  1.467
 BT2  C9   C7    single    1.506  0.020  1.506
 BT2  C7   C13   single    1.510  0.020  1.510
 BT2  C7   H71   single    0.970  0.020  1.090
 BT2  C7   H72   single    0.970  0.020  1.090
 BT2  C10  C12   aromatic  1.397  0.020  1.397
 BT2  C10  C20   aromatic  1.390  0.020  1.390
 BT2  C12  C14   aromatic  1.380  0.020  1.380
 BT2  C12  H12   single    0.930  0.020  1.080
 BT2  C14  C16   aromatic  1.398  0.020  1.398
 BT2  C14  H14   single    0.930  0.020  1.080
 BT2  C16  C18   aromatic  1.394  0.020  1.394
 BT2  C16  O2    single    1.343  0.020  1.343
 BT2  C18  C20   aromatic  1.388  0.020  1.388
 BT2  C18  H18   single    0.930  0.020  1.080
 BT2  C20  H20   single    0.930  0.020  1.080
 BT2  O2   C24   single    1.420  0.020  1.420
 BT2  C24  C34   single    1.513  0.020  1.513
 BT2  C24  H241  single    0.970  0.020  1.090
 BT2  C24  H242  single    0.970  0.020  1.090
 BT2  C11  C13   aromatic  1.388  0.020  1.388
 BT2  C11  C21   aromatic  1.391  0.020  1.391
 BT2  C11  H11   single    0.930  0.020  1.080
 BT2  C13  C15   aromatic  1.396  0.020  1.396
 BT2  C15  C32   aromatic  1.383  0.020  1.383
 BT2  C15  H15   single    0.930  0.020  1.080
 BT2  C32  C19   aromatic  1.397  0.020  1.397
 BT2  C32  H32   single    0.930  0.020  1.080
 BT2  C19  C21   aromatic  1.392  0.020  1.392
 BT2  C19  O3    single    1.347  0.020  1.347
 BT2  C21  H21   single    0.930  0.020  1.080
 BT2  O3   C25   single    1.416  0.020  1.416
 BT2  C25  C33   single    1.512  0.020  1.512
 BT2  C25  H251  single    0.970  0.020  1.090
 BT2  C25  H252  single    0.970  0.020  1.090
 BT2  C17  C23   single    1.543  0.020  1.543
 BT2  C17  C27   single    1.533  0.020  1.533
 BT2  C17  H171  single    0.970  0.020  1.090
 BT2  C17  H172  single    0.970  0.020  1.090
 BT2  C23  C26   single    1.526  0.020  1.526
 BT2  C23  H231  single    0.970  0.020  1.090
 BT2  C23  H232  single    0.970  0.020  1.090
 BT2  C26  N2    single    1.452  0.020  1.452
 BT2  C26  H261  single    0.970  0.020  1.090
 BT2  C26  H262  single    0.970  0.020  1.090
 BT2  N2   C27   single    1.453  0.020  1.453
 BT2  N2   C33   single    1.441  0.020  1.441
 BT2  C27  H271  single    0.970  0.020  1.090
 BT2  C27  H272  single    0.970  0.020  1.090
 BT2  C22  N3    single    1.455  0.020  1.455
 BT2  C22  C30   single    1.530  0.020  1.530
 BT2  C22  H221  single    0.970  0.020  1.090
 BT2  C22  H222  single    0.970  0.020  1.090
 BT2  N3   C28   single    1.455  0.020  1.455
 BT2  N3   C34   single    1.444  0.020  1.444
 BT2  C28  C29   single    1.529  0.020  1.529
 BT2  C28  H281  single    0.970  0.020  1.090
 BT2  C28  H282  single    0.970  0.020  1.090
 BT2  C29  C30   single    1.542  0.020  1.542
 BT2  C29  H291  single    0.970  0.020  1.090
 BT2  C29  H292  single    0.970  0.020  1.090
 BT2  C30  H301  single    0.970  0.020  1.090
 BT2  C30  H302  single    0.970  0.020  1.090
 BT2  C33  H331  single    0.970  0.020  1.090
 BT2  C33  H332  single    0.970  0.020  1.090
 BT2  C34  H341  single    0.970  0.020  1.090
 BT2  C34  H342  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
 BT2  H1    C1   C6    119.78  3.000
 BT2  H1    C1   C2    119.55  3.000
 BT2  C6    C1   C2    120.67  3.000
 BT2  H2    C2   C3    120.92  3.000
 BT2  H2    C2   C1    120.81  3.000
 BT2  C3    C2   C1    118.26  3.000
 BT2  S1    C3   C4    111.01  3.000
 BT2  S1    C3   C2    126.94  3.000
 BT2  C4    C3   C2    122.05  3.000
 BT2  C9    C4   C5    129.04  3.000
 BT2  C9    C4   C3    112.53  3.000
 BT2  C5    C4   C3    118.43  3.000
 BT2  H5    C5   C6    119.70  3.000
 BT2  H5    C5   C4    120.53  3.000
 BT2  C6    C5   C4    119.76  3.000
 BT2  H6    C6   C5    119.66  3.000
 BT2  H6    C6   C1    119.52  3.000
 BT2  C5    C6   C1    120.82  3.000
 BT2  C8    S1   C3     91.57  3.000
 BT2  C10   C8   C9    128.15  3.000
 BT2  C10   C8   S1    118.95  3.000
 BT2  C9    C8   S1    112.86  3.000
 BT2  C7    C9   C8    124.59  3.000
 BT2  C7    C9   C4    123.17  3.000
 BT2  C8    C9   C4    112.02  3.000
 BT2  H72   C7   H71   105.71  3.000
 BT2  H72   C7   C13   109.56  3.000
 BT2  H71   C7   C13   110.02  3.000
 BT2  H72   C7   C9    110.38  3.000
 BT2  H71   C7   C9    109.53  3.000
 BT2  C13   C7   C9    111.48  3.000
 BT2  C20   C10  C12   118.13  3.000
 BT2  C20   C10  C8    121.09  3.000
 BT2  C12   C10  C8    120.74  3.000
 BT2  H12   C12  C14   119.16  3.000
 BT2  H12   C12  C10   119.79  3.000
 BT2  C14   C12  C10   121.04  3.000
 BT2  H14   C14  C16   119.42  3.000
 BT2  H14   C14  C12   120.25  3.000
 BT2  C16   C14  C12   120.32  3.000
 BT2  O2    C16  C18   124.49  3.000
 BT2  O2    C16  C14   116.26  3.000
 BT2  C18   C16  C14   119.25  3.000
 BT2  H18   C18  C20   118.73  3.000
 BT2  H18   C18  C16   121.55  3.000
 BT2  C20   C18  C16   119.72  3.000
 BT2  H20   C20  C18   118.70  3.000
 BT2  H20   C20  C10   119.79  3.000
 BT2  C18   C20  C10   121.51  3.000
 BT2  C24   O2   C16   119.11  3.000
 BT2  H242  C24  H241  108.02  3.000
 BT2  H242  C24  C34   108.80  3.000
 BT2  H241  C24  C34   110.02  3.000
 BT2  H242  C24  O2    109.85  3.000
 BT2  H241  C24  O2    110.55  3.000
 BT2  C34   C24  O2    109.55  3.000
 BT2  H11   C11  C21   118.29  3.000
 BT2  H11   C11  C13   119.80  3.000
 BT2  C21   C11  C13   121.91  3.000
 BT2  C15   C13  C11   117.65  3.000
 BT2  C15   C13  C7    120.92  3.000
 BT2  C11   C13  C7    121.42  3.000
 BT2  H15   C15  C32   118.88  3.000
 BT2  H15   C15  C13   119.79  3.000
 BT2  C32   C15  C13   121.33  3.000
 BT2  H32   C32  C19   119.37  3.000
 BT2  H32   C32  C15   120.25  3.000
 BT2  C19   C32  C15   120.38  3.000
 BT2  O3    C19  C21   124.62  3.000
 BT2  O3    C19  C32   116.36  3.000
 BT2  C21   C19  C32   119.02  3.000
 BT2  H21   C21  C19   121.57  3.000
 BT2  H21   C21  C11   118.72  3.000
 BT2  C19   C21  C11   119.71  3.000
 BT2  C25   O3   C19   118.80  3.000
 BT2  H252  C25  H251  107.13  3.000
 BT2  H252  C25  C33   110.95  3.000
 BT2  H251  C25  C33   108.78  3.000
 BT2  H252  C25  O3    110.50  3.000
 BT2  H251  C25  O3    110.83  3.000
 BT2  C33   C25  O3    108.64  3.000
 BT2  H172  C17  H171  107.07  3.000
 BT2  H172  C17  C27   111.01  3.000
 BT2  H171  C17  C27   111.00  3.000
 BT2  H172  C17  C23   110.87  3.000
 BT2  H171  C17  C23   112.39  3.000
 BT2  C27   C17  C23   104.56  3.000
 BT2  H232  C23  H231  107.32  3.000
 BT2  H232  C23  C26   111.64  3.000
 BT2  H231  C23  C26   110.55  3.000
 BT2  H232  C23  C17   112.78  3.000
 BT2  H231  C23  C17   110.62  3.000
 BT2  C26   C23  C17   103.96  3.000
 BT2  H262  C26  H261  107.28  3.000
 BT2  H262  C26  N2    111.62  3.000
 BT2  H261  C26  N2    111.05  3.000
 BT2  H262  C26  C23   110.06  3.000
 BT2  H261  C26  C23   113.34  3.000
 BT2  N2    C26  C23   103.56  3.000
 BT2  C33   N2   C27   114.88  3.000
 BT2  C33   N2   C26   113.20  3.000
 BT2  C27   N2   C26   104.71  3.000
 BT2  H272  C27  H271  107.19  3.000
 BT2  H272  C27  N2    111.67  3.000
 BT2  H271  C27  N2    111.19  3.000
 BT2  H272  C27  C17   112.41  3.000
 BT2  H271  C27  C17   110.32  3.000
 BT2  N2    C27  C17   104.12  3.000
 BT2  H222  C22  H221  107.04  3.000
 BT2  H222  C22  C30   110.09  3.000
 BT2  H221  C22  C30   113.27  3.000
 BT2  H222  C22  N3    111.39  3.000
 BT2  H221  C22  N3    110.77  3.000
 BT2  C30   C22  N3    104.37  3.000
 BT2  C34   N3   C28   116.26  3.000
 BT2  C34   N3   C22   112.21  3.000
 BT2  C28   N3   C22   104.64  3.000
 BT2  H282  C28  H281  107.31  3.000
 BT2  H282  C28  C29   112.33  3.000
 BT2  H281  C28  C29   110.51  3.000
 BT2  H282  C28  N3    111.78  3.000
 BT2  H281  C28  N3    111.47  3.000
 BT2  C29   C28  N3    103.50  3.000
 BT2  H292  C29  H291  107.09  3.000
 BT2  H292  C29  C30   112.82  3.000
 BT2  H291  C29  C30   110.60  3.000
 BT2  H292  C29  C28   111.51  3.000
 BT2  H291  C29  C28   110.37  3.000
 BT2  C30   C29  C28   104.50  3.000
 BT2  H302  C30  H301  107.11  3.000
 BT2  H302  C30  C29   112.51  3.000
 BT2  H301  C30  C29   110.86  3.000
 BT2  H302  C30  C22   111.09  3.000
 BT2  H301  C30  C22   111.08  3.000
 BT2  C29   C30  C22   104.26  3.000
 BT2  H332  C33  H331  106.42  3.000
 BT2  H332  C33  N2    112.03  3.000
 BT2  H331  C33  N2    108.62  3.000
 BT2  H332  C33  C25   106.76  3.000
 BT2  H331  C33  C25   109.11  3.000
 BT2  N2    C33  C25   113.62  3.000
 BT2  H342  C34  H341  106.19  3.000
 BT2  H342  C34  N3    112.41  3.000
 BT2  H341  C34  N3    107.69  3.000
 BT2  H342  C34  C24   109.03  3.000
 BT2  H341  C34  C24   106.09  3.000
 BT2  N3    C34  C24   114.86  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
 BT2  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 BT2  CONST_02  S1   C3   C2   C1    180.00   0.0  0
 BT2  CONST_03  C4   C5   C6   C1      0.00   0.0  0
 BT2  CONST_04  C5   C6   C1   C2      0.00   0.0  0
 BT2  CONST_05  C5   C4   C3   C2      0.00   0.0  0
 BT2  CONST_06  C9   C4   C3   C2    180.00   0.0  0
 BT2  CONST_07  C8   S1   C3   C2    180.00   0.0  0
 BT2  CONST_08  C6   C1   C2   C3      0.00   0.0  0
 BT2  CONST_09  C6   C5   C4   C3      0.00   0.0  0
 BT2  CONST_10  C8   C9   C4   C3      0.00   0.0  0
 BT2  CONST_11  C9   C8   S1   C3      0.00   0.0  0
 BT2  CONST_12  C10  C8   S1   C3    180.00   0.0  0
 BT2  CONST_13  C8   S1   C3   C4      0.00   0.0  0
 BT2  CONST_14  S1   C8   C9   C4      0.00   0.0  0
 BT2  CONST_15  C10  C8   C9   C4    180.00   0.0  0
 BT2  CONST_16  S1   C3   C4   C5    180.00   0.0  0
 BT2  CONST_17  C8   C9   C4   C5    180.00   0.0  0
 BT2  CONST_18  C9   C4   C5   C6    180.00   0.0  0
 BT2  CONST_19  C9   C4   C3   S1      0.00   0.0  0
 BT2  CONST_22  C14  C12  C10  C8    180.00   0.0  0
 BT2  CONST_23  C18  C20  C10  C8    180.00   0.0  0
 BT2  CONST_26  C16  C14  C12  C10     0.00   0.0  0
 BT2  CONST_27  C16  C18  C20  C10     0.00   0.0  0
 BT2  CONST_28  C18  C20  C10  C12     0.00   0.0  0
 BT2  CONST_29  C18  C16  C14  C12     0.00   0.0  0
 BT2  CONST_30  C20  C10  C12  C14     0.00   0.0  0
 BT2  CONST_31  C20  C18  C16  C14     0.00   0.0  0
 BT2  CONST_32  C32  C15  C13  C11     0.00   0.0  0
 BT2  CONST_33  C32  C19  C21  C11     0.00   0.0  0
 BT2  CONST_34  C19  C21  C11  C13     0.00   0.0  0
 BT2  CONST_35  C19  C32  C15  C13     0.00   0.0  0
 BT2  CONST_36  C21  C11  C13  C15     0.00   0.0  0
 BT2  CONST_37  C21  C19  C32  C15     0.00   0.0  0
 BT2  CONST_38  C7   C9   C4   C3    180.00   0.0  0
 BT2  CONST_39  C7   C9   C4   C5      0.00   0.0  0
 BT2  CONST_40  C7   C9   C8   S1    180.00   0.0  0
 BT2  CONST_41  C10  C8   C9   C7      0.00   0.0  0
 BT2  CONST_42  C21  C11  C13  C7    180.00   0.0  0
 BT2  CONST_43  C32  C15  C13  C7    180.00   0.0  0
 BT2  CONST_44  O2   C16  C14  C12   180.00   0.0  0
 BT2  CONST_45  O2   C16  C18  C20   180.00   0.0  0
 BT2  CONST_46  O3   C19  C21  C11   180.00   0.0  0
 BT2  CONST_47  O3   C19  C32  C15   180.00   0.0  0
 BT2  CONST_48  H5   C5   C6   C1    180.00   0.0  0
 BT2  CONST_49  H6   C6   C1   C2    180.00   0.0  0
 BT2  CONST_50  H1   C1   C2   C3    180.00   0.0  0
 BT2  CONST_51  H2   C2   C3   C4    180.00   0.0  0
 BT2  CONST_52  H12  C12  C10  C8      0.00   0.0  0
 BT2  CONST_53  H20  C20  C10  C8      0.00   0.0  0
 BT2  CONST_54  H14  C14  C12  C10   180.00   0.0  0
 BT2  CONST_55  H18  C18  C20  C10   180.00   0.0  0
 BT2  CONST_56  H15  C15  C13  C11   180.00   0.0  0
 BT2  CONST_57  H21  C21  C11  C13   180.00   0.0  0
 BT2  CONST_58  H32  C32  C15  C13   180.00   0.0  0
 BT2  CONST_59  H11  C11  C13  C15   180.00   0.0  0
 BT2  Var_01    N2   C26  C23  C17    28.88  30.0  1
 BT2  Var_02    C26  N2   C27  C17    40.96  30.0  1
 BT2  Var_03    N2   C27  C17  C23   -21.49  30.0  1
 BT2  Var_04    C27  N2   C26  C23   -43.97  30.0  1
 BT2  Var_05    C27  C17  C23  C26    -4.44  30.0  1
 BT2  Var_06    C29  C28  N3   C22   -43.02  30.0  1
 BT2  Var_07    C28  C29  C30  C22    -2.82  30.0  1
 BT2  Var_08    C29  C30  C22  N3    -22.77  30.0  1
 BT2  Var_09    C30  C29  C28  N3     27.39  30.0  1
 BT2  Var_10    C30  C22  N3   C28    41.36  30.0  1
 BT2  Var_11    C13  C7   C9   C4     92.65  30.0  2
 BT2  Var_12    C11  C13  C7   C9    -87.13  30.0  2
 BT2  Var_13    C22  N3   C34  C24   169.40  30.0  1
 BT2  Var_14    C34  C24  O2   C16   178.27  30.0  3
 BT2  Var_15    N3   C34  C24  O2     77.06  30.0  3
 BT2  Var_16    C33  C25  O3   C19  -177.70  30.0  3
 BT2  Var_17    N2   C33  C25  O3     59.12  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
 BT2  plan-1  C8   0.020
 BT2  plan-1  C10  0.020
 BT2  plan-1  C12  0.020
 BT2  plan-1  C14  0.020
 BT2  plan-1  C16  0.020
 BT2  plan-1  C18  0.020
 BT2  plan-1  C20  0.020
 BT2  plan-1  O2   0.020
 BT2  plan-1  H12  0.020
 BT2  plan-1  H14  0.020
 BT2  plan-1  H18  0.020
 BT2  plan-1  H20  0.020
 BT2  plan-2  C7   0.020
 BT2  plan-2  C11  0.020
 BT2  plan-2  C13  0.020
 BT2  plan-2  C15  0.020
 BT2  plan-2  C32  0.020
 BT2  plan-2  C19  0.020
 BT2  plan-2  C21  0.020
 BT2  plan-2  O3   0.020
 BT2  plan-2  H11  0.020
 BT2  plan-2  H15  0.020
 BT2  plan-2  H32  0.020
 BT2  plan-2  H21  0.020
 BT2  plan-3  C1   0.020
 BT2  plan-3  C2   0.020
 BT2  plan-3  C3   0.020
 BT2  plan-3  C4   0.020
 BT2  plan-3  C5   0.020
 BT2  plan-3  C6   0.020
 BT2  plan-3  S1   0.020
 BT2  plan-3  C8   0.020
 BT2  plan-3  C9   0.020
 BT2  plan-3  C7   0.020
 BT2  plan-3  C10  0.020
 BT2  plan-3  H1   0.020
 BT2  plan-3  H2   0.020
 BT2  plan-3  H5   0.020
 BT2  plan-3  H6   0.020

