# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 03:08:26 2020
#   Inital geometry file: a 173 line input string
#   Ligand name: {2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl}[6-(2-pyrrolidin-1-ylethoxy)pyridin-3-yl]methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(c1ccc(OCCN2CCCC2)nc1)c3c(sc4ccccc34)c5ccc(OCCN6CCCC6)cc5
#
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
 BT1  BT1  {2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl}[6-(2-pyrrolidin-1-ylethoxy)pyridin-3-yl]methanone  ligand  74  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 PERFECT
;

data_comp_BT1
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
 BT1  C1    C  CR16  0  -0.270  -7.7094   0.6172  -1.7365
 BT1  C2    C  CR16  0  -0.276  -7.0067   1.2075  -0.7043
 BT1  C3    C  CR56  0  -0.230  -5.7241   0.7403  -0.4331
 BT1  C4    C  CR56  0   0.216  -5.1335  -0.2998  -1.1696
 BT1  C5    C  CR16  0  -0.331  -5.8661  -0.8771  -2.2148
 BT1  C6    C  CR16  0  -0.248  -7.1389  -0.4176  -2.4865
 BT1  S1    S  S2    0   0.254  -4.6629   1.3137   0.8094
 BT1  C8    C  CR5   0  -0.270  -3.4122   0.2112   0.3315
 BT1  C9    C  CR5   0   0.070  -3.7876  -0.5713  -0.7249
 BT1  C7    C  C     0   0.323  -2.9348  -1.6077  -1.3527
 BT1  C10   C  CR6   0   0.021  -2.1653   0.1875   1.0930
 BT1  C12   C  CR16  0  -0.274  -1.5005   1.3734   1.4189
 BT1  C14   C  CR16  0  -0.331  -0.2987   1.3500   2.0944
 BT1  C16   C  CR6   0   0.397   0.2757   0.1327   2.4720
 BT1  C18   C  CR16  0  -0.357  -0.3882  -1.0562   2.1723
 BT1  C20   C  CR16  0  -0.283  -1.5950  -1.0174   1.4927
 BT1  O2    O  O2    0  -0.467   1.4515   0.2058   3.1108
 BT1  C24   C  CH2   0  -0.206   2.0657  -0.9864   3.5789
 BT1  C11   C  CR16  0  -0.145  -0.5890  -2.3123  -1.8220
 BT1  C13   C  CR6   0  -0.151  -1.5296  -1.2851  -1.6627
 BT1  C15   C  CR16  0  -0.041  -1.0875   0.0147  -1.8553
 BT1  N1    N  N     0  -0.463   0.1655   0.3300  -2.1572
 BT1  C19   C  CR6   0   0.565   1.0451  -0.6466  -2.2662
 BT1  C21   C  CR16  0  -0.391   0.7132  -2.0029  -2.1151
 BT1  O3    O  O2    0  -0.465   2.3115  -0.3638  -2.5338
 BT1  C25   C  CH2   0  -0.189   2.6973   1.0011  -2.7095
 BT1  C17   C  CH2   0  -0.465   5.1082  -0.7848  -6.0873
 BT1  C23   C  CH2   0  -0.465   6.1409   0.3601  -6.0429
 BT1  C26   C  CH2   0  -0.275   5.9189   1.0080  -4.6783
 BT1  N2    N  NT    0  -0.429   4.5270   0.7187  -4.3762
 BT1  C27   C  CH2   0  -0.273   4.3530  -0.6745  -4.7593
 BT1  C22   C  CH2   0  -0.274   4.4270  -0.0171   6.3609
 BT1  N3    N  NR5   0  -0.429   3.1655  -0.1396   5.6466
 BT1  C28   C  CH2   0  -0.272   2.5486   1.1723   5.7656
 BT1  C29   C  CH2   0  -0.461   2.7851   1.5429   7.2292
 BT1  C30   C  CH2   0  -0.469   4.0803   0.7970   7.6095
 BT1  C33   C  CH2   0  -0.303   4.1771   1.0579  -3.0167
 BT1  C34   C  CH2   0  -0.296   3.3478  -0.6406   4.3048
 BT1  O1    O  O     0  -0.396  -3.4002  -2.6987  -1.6282
 BT1  H1    H  HCR6  0   0.265  -8.7097   0.9593  -1.9660
 BT1  H2    H  HCR6  0   0.272  -7.4412   2.0100  -0.1227
 BT1  H5    H  HCR6  0   0.255  -5.4457  -1.6800  -2.8040
 BT1  H6    H  HCR6  0   0.262  -7.7064  -0.8664  -3.2910
 BT1  H12   H  HCR6  0   0.261  -1.9124   2.3289   1.1175
 BT1  H14   H  HCR6  0   0.268   0.2119   2.2757   2.3272
 BT1  H18   H  HCR6  0   0.285   0.0126  -2.0178   2.4603
 BT1  H20   H  HCR6  0   0.268  -2.1037  -1.9512   1.2888
 BT1  H241  H  HCH2  0   0.230   1.3918  -1.5311   4.2489
 BT1  H242  H  HCH2  0   0.238   2.3009  -1.6398   2.7319
 BT1  H11   H  HCR6  0   0.278  -0.8828  -3.3454  -1.6906
 BT1  H15   H  HCR6  0   0.273  -1.7789   0.8465  -1.7851
 BT1  H21   H  HCR6  0   0.279   1.4691  -2.7683  -2.2237
 BT1  H251  H  HCH2  0   0.233   2.1203   1.4603  -3.5155
 BT1  H252  H  HCH2  0   0.241   2.4950   1.5582  -1.7917
 BT1  H172  H  HCH2  0   0.233   5.5735  -1.7642  -6.1946
 BT1  H231  H  HCH2  0   0.234   5.9592   1.0775  -6.8437
 BT1  H232  H  HCH2  0   0.233   7.1654   0.0070  -6.1554
 BT1  H261  H  HCH2  0   0.233   6.1025   2.0848  -4.6763
 BT1  H262  H  HCH2  0   0.190   6.5955   0.5593  -3.9308
 BT1  H271  H  HCH2  0   0.188   4.7943  -1.3555  -4.0121
 BT1  H272  H  HCH2  0   0.233   3.3001  -0.9373  -4.8580
 BT1  H221  H  HCH2  0   0.232   4.8408  -1.0018   6.5896
 BT1  H222  H  HCH2  0   0.191   5.1784   0.5194   5.7566
 BT1  H281  H  HCH2  0   0.186   3.0300   1.9084   5.0993
 BT1  H282  H  HCH2  0   0.235   1.4901   1.1460   5.5100
 BT1  H291  H  HCH2  0   0.232   1.9524   1.2031   7.8462
 BT1  H292  H  HCH2  0   0.233   2.8641   2.6216   7.3612
 BT1  H301  H  HCH2  0   0.235   3.9176   0.1465   8.4691
 BT1  H302  H  HCH2  0   0.233   4.8903   1.4774   7.8707
 BT1  H331  H  HCH2  0   0.246   4.4814   2.0942  -2.8467
 BT1  H332  H  HCH2  0   0.201   4.7273   0.4515  -2.2757
 BT1  H341  H  HCH2  0   0.246   3.9216  -1.5691   4.3714
 BT1  H342  H  HCH2  0   0.202   3.9452   0.0460   3.6791
 BT1  H171  H  HCH2  0   0.234   4.4281  -0.6596  -6.9302

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
 BT1  C1   C2    aromatic  1.381  0.020  1.381
 BT1  C1   C6    aromatic  1.400  0.020  1.400
 BT1  C1   H1    single    0.930  0.020  1.080
 BT1  C2   C3    aromatic  1.392  0.020  1.392
 BT1  C2   H2    single    0.930  0.020  1.080
 BT1  C3   C4    aromatic  1.405  0.020  1.405
 BT1  C3   S1    aromatic  1.732  0.020  1.732
 BT1  C4   C5    aromatic  1.401  0.020  1.401
 BT1  C4   C9    aromatic  1.443  0.020  1.443
 BT1  C5   C6    aromatic  1.380  0.020  1.380
 BT1  C5   H5    single    0.930  0.020  1.080
 BT1  C6   H6    single    0.930  0.020  1.080
 BT1  S1   C8    aromatic  1.734  0.020  1.734
 BT1  C8   C9    aromatic  1.367  0.020  1.367
 BT1  C8   C10   single    1.461  0.020  1.461
 BT1  C9   C7    single    1.482  0.020  1.482
 BT1  C7   C13   single    1.475  0.020  1.475
 BT1  C7   O1    double    1.218  0.020  1.218
 BT1  C10  C12   aromatic  1.398  0.020  1.398
 BT1  C10  C20   aromatic  1.392  0.020  1.392
 BT1  C12  C14   aromatic  1.379  0.020  1.379
 BT1  C12  H12   single    0.930  0.020  1.080
 BT1  C14  C16   aromatic  1.398  0.020  1.398
 BT1  C14  H14   single    0.930  0.020  1.080
 BT1  C16  C18   aromatic  1.394  0.020  1.394
 BT1  C16  O2    single    1.340  0.020  1.340
 BT1  C18  C20   aromatic  1.386  0.020  1.386
 BT1  C18  H18   single    0.930  0.020  1.080
 BT1  C20  H20   single    0.930  0.020  1.080
 BT1  O2   C24   single    1.420  0.020  1.420
 BT1  C24  C34   single    1.513  0.020  1.513
 BT1  C24  H241  single    0.970  0.020  1.090
 BT1  C24  H242  single    0.970  0.020  1.090
 BT1  C11  C13   aromatic  1.402  0.020  1.402
 BT1  C11  C21   aromatic  1.370  0.020  1.370
 BT1  C11  H11   single    0.930  0.020  1.080
 BT1  C13  C15   aromatic  1.386  0.020  1.386
 BT1  C15  N1    aromatic  1.327  0.020  1.327
 BT1  C15  H15   single    0.930  0.020  1.080
 BT1  N1   C19   aromatic  1.319  0.020  1.319
 BT1  C19  C21   aromatic  1.404  0.020  1.404
 BT1  C19  O3    single    1.325  0.020  1.325
 BT1  C21  H21   single    0.930  0.020  1.080
 BT1  O3   C25   single    1.429  0.020  1.429
 BT1  C25  C33   single    1.512  0.020  1.512
 BT1  C25  H251  single    0.970  0.020  1.090
 BT1  C25  H252  single    0.970  0.020  1.090
 BT1  C17  C23   single    1.543  0.020  1.543
 BT1  C17  C27   single    1.532  0.020  1.532
 BT1  C17  H171  single    0.970  0.020  1.090
 BT1  C17  H172  single    0.970  0.020  1.090
 BT1  C23  C26   single    1.527  0.020  1.527
 BT1  C23  H231  single    0.970  0.020  1.090
 BT1  C23  H232  single    0.970  0.020  1.090
 BT1  C26  N2    single    1.453  0.020  1.453
 BT1  C26  H261  single    0.970  0.020  1.090
 BT1  C26  H262  single    0.970  0.020  1.090
 BT1  N2   C27   single    1.455  0.020  1.455
 BT1  N2   C33   single    1.444  0.020  1.444
 BT1  C27  H271  single    0.970  0.020  1.090
 BT1  C27  H272  single    0.970  0.020  1.090
 BT1  C22  N3    single    1.455  0.020  1.455
 BT1  C22  C30   single    1.530  0.020  1.530
 BT1  C22  H221  single    0.970  0.020  1.090
 BT1  C22  H222  single    0.970  0.020  1.090
 BT1  N3   C28   single    1.455  0.020  1.455
 BT1  N3   C34   single    1.444  0.020  1.444
 BT1  C28  C29   single    1.528  0.020  1.528
 BT1  C28  H281  single    0.970  0.020  1.090
 BT1  C28  H282  single    0.970  0.020  1.090
 BT1  C29  C30   single    1.542  0.020  1.542
 BT1  C29  H291  single    0.970  0.020  1.090
 BT1  C29  H292  single    0.970  0.020  1.090
 BT1  C30  H301  single    0.970  0.020  1.090
 BT1  C30  H302  single    0.970  0.020  1.090
 BT1  C33  H331  single    0.970  0.020  1.090
 BT1  C33  H332  single    0.970  0.020  1.090
 BT1  C34  H341  single    0.970  0.020  1.090
 BT1  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
 BT1  H1    C1   C6    119.80  3.000
 BT1  H1    C1   C2    119.59  3.000
 BT1  C6    C1   C2    120.60  3.000
 BT1  H2    C2   C3    120.95  3.000
 BT1  H2    C2   C1    120.95  3.000
 BT1  C3    C2   C1    118.10  3.000
 BT1  S1    C3   C4    111.33  3.000
 BT1  S1    C3   C2    126.40  3.000
 BT1  C4    C3   C2    122.27  3.000
 BT1  C9    C4   C5    129.80  3.000
 BT1  C9    C4   C3    111.71  3.000
 BT1  C5    C4   C3    118.46  3.000
 BT1  H5    C5   C6    119.91  3.000
 BT1  H5    C5   C4    120.62  3.000
 BT1  C6    C5   C4    119.47  3.000
 BT1  H6    C6   C5    119.47  3.000
 BT1  H6    C6   C1    119.43  3.000
 BT1  C5    C6   C1    121.10  3.000
 BT1  C8    S1   C3     91.93  3.000
 BT1  C10   C8   C9    128.88  3.000
 BT1  C10   C8   S1    118.82  3.000
 BT1  C9    C8   S1    112.26  3.000
 BT1  C7    C9   C8    124.73  3.000
 BT1  C7    C9   C4    122.53  3.000
 BT1  C8    C9   C4    112.73  3.000
 BT1  O1    C7   C13   120.84  3.000
 BT1  O1    C7   C9    120.16  3.000
 BT1  C13   C7   C9    118.98  3.000
 BT1  C20   C10  C12   118.20  3.000
 BT1  C20   C10  C8    120.89  3.000
 BT1  C12   C10  C8    120.90  3.000
 BT1  H12   C12  C14   118.86  3.000
 BT1  H12   C12  C10   120.17  3.000
 BT1  C14   C12  C10   120.95  3.000
 BT1  H14   C14  C16   119.52  3.000
 BT1  H14   C14  C12   120.13  3.000
 BT1  C16   C14  C12   120.35  3.000
 BT1  O2    C16  C18   124.53  3.000
 BT1  O2    C16  C14   116.22  3.000
 BT1  C18   C16  C14   119.26  3.000
 BT1  H18   C18  C20   118.60  3.000
 BT1  H18   C18  C16   121.65  3.000
 BT1  C20   C18  C16   119.75  3.000
 BT1  H20   C20  C18   118.51  3.000
 BT1  H20   C20  C10   120.01  3.000
 BT1  C18   C20  C10   121.47  3.000
 BT1  C24   O2   C16   119.38  3.000
 BT1  H242  C24  H241  107.97  3.000
 BT1  H242  C24  C34   108.99  3.000
 BT1  H241  C24  C34   109.97  3.000
 BT1  H242  C24  O2    109.80  3.000
 BT1  H241  C24  O2    110.66  3.000
 BT1  C34   C24  O2    109.42  3.000
 BT1  H11   C11  C21   119.97  3.000
 BT1  H11   C11  C13   120.24  3.000
 BT1  C21   C11  C13   119.77  3.000
 BT1  C15   C13  C11   117.21  3.000
 BT1  C15   C13  C7    122.56  3.000
 BT1  C11   C13  C7    120.20  3.000
 BT1  H15   C15  N1    115.77  3.000
 BT1  H15   C15  C13   120.47  3.000
 BT1  N1    C15  C13   123.74  3.000
 BT1  C19   N1   C15   118.21  3.000
 BT1  O3    C19  C21   116.99  3.000
 BT1  O3    C19  N1    119.75  3.000
 BT1  C21   C19  N1    123.27  3.000
 BT1  H21   C21  C19   120.51  3.000
 BT1  H21   C21  C11   121.74  3.000
 BT1  C19   C21  C11   117.75  3.000
 BT1  C25   O3   C19   119.13  3.000
 BT1  H252  C25  H251  107.91  3.000
 BT1  H252  C25  C33   109.43  3.000
 BT1  H251  C25  C33   110.56  3.000
 BT1  H252  C25  O3    109.50  3.000
 BT1  H251  C25  O3    110.46  3.000
 BT1  C33   C25  O3    108.97  3.000
 BT1  H172  C17  H171  107.07  3.000
 BT1  H172  C17  C27   111.14  3.000
 BT1  H171  C17  C27   110.76  3.000
 BT1  H172  C17  C23   112.59  3.000
 BT1  H171  C17  C23   110.77  3.000
 BT1  C27   C17  C23   104.58  3.000
 BT1  H232  C23  H231  107.11  3.000
 BT1  H232  C23  C26   111.51  3.000
 BT1  H231  C23  C26   110.67  3.000
 BT1  H232  C23  C17   112.71  3.000
 BT1  H231  C23  C17   110.83  3.000
 BT1  C26   C23  C17   104.08  3.000
 BT1  H262  C26  H261  107.25  3.000
 BT1  H262  C26  N2    111.43  3.000
 BT1  H261  C26  N2    110.91  3.000
 BT1  H262  C26  C23   110.10  3.000
 BT1  H261  C26  C23   113.29  3.000
 BT1  N2    C26  C23   103.92  3.000
 BT1  C33   N2   C27   116.34  3.000
 BT1  C33   N2   C26   112.39  3.000
 BT1  C27   N2   C26   104.50  3.000
 BT1  H272  C27  H271  107.41  3.000
 BT1  H272  C27  N2    111.73  3.000
 BT1  H271  C27  N2    111.40  3.000
 BT1  H272  C27  C17   112.37  3.000
 BT1  H271  C27  C17   110.22  3.000
 BT1  N2    C27  C17   103.78  3.000
 BT1  H222  C22  H221  107.15  3.000
 BT1  H222  C22  C30   110.03  3.000
 BT1  H221  C22  C30   113.24  3.000
 BT1  H222  C22  N3    111.26  3.000
 BT1  H221  C22  N3    110.81  3.000
 BT1  C30   C22  N3    104.41  3.000
 BT1  C34   N3   C28   116.27  3.000
 BT1  C34   N3   C22   112.09  3.000
 BT1  C28   N3   C22   104.57  3.000
 BT1  H282  C28  H281  107.36  3.000
 BT1  H282  C28  C29   112.40  3.000
 BT1  H281  C28  C29   110.43  3.000
 BT1  H282  C28  N3    111.79  3.000
 BT1  H281  C28  N3    111.54  3.000
 BT1  C29   C28  N3    103.38  3.000
 BT1  H292  C29  H291  107.17  3.000
 BT1  H292  C29  C30   112.83  3.000
 BT1  H291  C29  C30   110.55  3.000
 BT1  H292  C29  C28   111.55  3.000
 BT1  H291  C29  C28   110.37  3.000
 BT1  C30   C29  C28   104.41  3.000
 BT1  H302  C30  H301  107.13  3.000
 BT1  H302  C30  C29   112.43  3.000
 BT1  H301  C30  C29   110.96  3.000
 BT1  H302  C30  C22   111.06  3.000
 BT1  H301  C30  C22   111.08  3.000
 BT1  C29   C30  C22   104.26  3.000
 BT1  H332  C33  H331  106.11  3.000
 BT1  H332  C33  N2    112.46  3.000
 BT1  H331  C33  N2    107.55  3.000
 BT1  H332  C33  C25   109.30  3.000
 BT1  H331  C33  C25   106.04  3.000
 BT1  N2    C33  C25   114.80  3.000
 BT1  H342  C34  H341  106.17  3.000
 BT1  H342  C34  N3    112.28  3.000
 BT1  H341  C34  N3    107.72  3.000
 BT1  H342  C34  C24   109.18  3.000
 BT1  H341  C34  C24   106.24  3.000
 BT1  N3    C34  C24   114.72  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
 BT1  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 BT1  CONST_02  S1   C3   C2   C1    180.00   0.0  0
 BT1  CONST_03  C4   C5   C6   C1      0.00   0.0  0
 BT1  CONST_04  C5   C6   C1   C2      0.00   0.0  0
 BT1  CONST_05  C5   C4   C3   C2      0.00   0.0  0
 BT1  CONST_06  C9   C4   C3   C2    180.00   0.0  0
 BT1  CONST_07  C8   S1   C3   C2    180.00   0.0  0
 BT1  CONST_08  C6   C1   C2   C3      0.00   0.0  0
 BT1  CONST_09  C6   C5   C4   C3      0.00   0.0  0
 BT1  CONST_10  C8   C9   C4   C3      0.00   0.0  0
 BT1  CONST_11  C9   C8   S1   C3      0.00   0.0  0
 BT1  CONST_12  C10  C8   S1   C3    180.00   0.0  0
 BT1  CONST_13  C8   S1   C3   C4      0.00   0.0  0
 BT1  CONST_14  S1   C8   C9   C4      0.00   0.0  0
 BT1  CONST_15  C10  C8   C9   C4    180.00   0.0  0
 BT1  CONST_16  S1   C3   C4   C5    180.00   0.0  0
 BT1  CONST_17  C8   C9   C4   C5    180.00   0.0  0
 BT1  CONST_18  C9   C4   C5   C6    180.00   0.0  0
 BT1  CONST_19  C9   C4   C3   S1      0.00   0.0  0
 BT1  CONST_22  C14  C12  C10  C8    180.00   0.0  0
 BT1  CONST_23  C18  C20  C10  C8    180.00   0.0  0
 BT1  CONST_26  C16  C14  C12  C10     0.00   0.0  0
 BT1  CONST_27  C16  C18  C20  C10     0.00   0.0  0
 BT1  CONST_28  C18  C20  C10  C12     0.00   0.0  0
 BT1  CONST_29  C18  C16  C14  C12     0.00   0.0  0
 BT1  CONST_30  C20  C10  C12  C14     0.00   0.0  0
 BT1  CONST_31  C20  C18  C16  C14     0.00   0.0  0
 BT1  CONST_32  N1   C15  C13  C11     0.00   0.0  0
 BT1  CONST_33  N1   C19  C21  C11     0.00   0.0  0
 BT1  CONST_34  C19  C21  C11  C13     0.00   0.0  0
 BT1  CONST_35  C19  N1   C15  C13     0.00   0.0  0
 BT1  CONST_36  C21  C11  C13  C15     0.00   0.0  0
 BT1  CONST_37  C21  C19  N1   C15     0.00   0.0  0
 BT1  CONST_38  C7   C9   C4   C3    180.00   0.0  0
 BT1  CONST_39  C7   C9   C4   C5      0.00   0.0  0
 BT1  CONST_40  C7   C9   C8   S1    180.00   0.0  0
 BT1  CONST_41  C10  C8   C9   C7      0.00   0.0  0
 BT1  CONST_42  C21  C11  C13  C7    180.00   0.0  0
 BT1  CONST_43  N1   C15  C13  C7    180.00   0.0  0
 BT1  CONST_44  O2   C16  C14  C12   180.00   0.0  0
 BT1  CONST_45  O2   C16  C18  C20   180.00   0.0  0
 BT1  CONST_46  O3   C19  C21  C11   180.00   0.0  0
 BT1  CONST_47  O3   C19  N1   C15   180.00   0.0  0
 BT1  CONST_48  H5   C5   C6   C1    180.00   0.0  0
 BT1  CONST_49  H6   C6   C1   C2    180.00   0.0  0
 BT1  CONST_50  H1   C1   C2   C3    180.00   0.0  0
 BT1  CONST_51  H2   C2   C3   C4    180.00   0.0  0
 BT1  CONST_52  H12  C12  C10  C8      0.00   0.0  0
 BT1  CONST_53  H20  C20  C10  C8      0.00   0.0  0
 BT1  CONST_54  H14  C14  C12  C10   180.00   0.0  0
 BT1  CONST_55  H18  C18  C20  C10   180.00   0.0  0
 BT1  CONST_56  H15  C15  C13  C11   180.00   0.0  0
 BT1  CONST_57  H21  C21  C11  C13   180.00   0.0  0
 BT1  CONST_58  H11  C11  C13  C15   180.00   0.0  0
 BT1  Var_01    N2   C26  C23  C17   -26.64  30.0  1
 BT1  Var_02    C26  N2   C27  C17   -42.10  30.0  1
 BT1  Var_03    N2   C27  C17  C23    24.08  30.0  1
 BT1  Var_04    C27  N2   C26  C23    43.26  30.0  1
 BT1  Var_05    C27  C17  C23  C26     1.50  30.0  1
 BT1  Var_06    C29  C28  N3   C22   -43.49  30.0  1
 BT1  Var_07    C28  C29  C30  C22    -3.78  30.0  1
 BT1  Var_08    C29  C30  C22  N3    -22.07  30.0  1
 BT1  Var_09    C30  C29  C28  N3     28.28  30.0  1
 BT1  Var_10    C30  C22  N3   C28    41.20  30.0  1
 BT1  Var_11    C13  C7   C9   C4    135.07  30.0  2
 BT1  Var_12    C11  C13  C7   C9    158.42  30.0  2
 BT1  Var_13    C22  N3   C34  C24   171.33  30.0  1
 BT1  Var_14    C34  C24  O2   C16  -177.96  30.0  3
 BT1  Var_15    N3   C34  C24  O2     77.96  30.0  3
 BT1  Var_16    C33  C25  O3   C19  -179.43  30.0  3
 BT1  Var_17    N2   C33  C25  O3     77.93  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
 BT1  plan-1  C9   0.020
 BT1  plan-1  C7   0.020
 BT1  plan-1  C13  0.020
 BT1  plan-1  O1   0.020
 BT1  plan-2  C8   0.020
 BT1  plan-2  C10  0.020
 BT1  plan-2  C12  0.020
 BT1  plan-2  C14  0.020
 BT1  plan-2  C16  0.020
 BT1  plan-2  C18  0.020
 BT1  plan-2  C20  0.020
 BT1  plan-2  O2   0.020
 BT1  plan-2  H12  0.020
 BT1  plan-2  H14  0.020
 BT1  plan-2  H18  0.020
 BT1  plan-2  H20  0.020
 BT1  plan-3  C7   0.020
 BT1  plan-3  C11  0.020
 BT1  plan-3  C13  0.020
 BT1  plan-3  C15  0.020
 BT1  plan-3  N1   0.020
 BT1  plan-3  C19  0.020
 BT1  plan-3  C21  0.020
 BT1  plan-3  O3   0.020
 BT1  plan-3  H11  0.020
 BT1  plan-3  H15  0.020
 BT1  plan-3  H21  0.020
 BT1  plan-4  C1   0.020
 BT1  plan-4  C2   0.020
 BT1  plan-4  C3   0.020
 BT1  plan-4  C4   0.020
 BT1  plan-4  C5   0.020
 BT1  plan-4  C6   0.020
 BT1  plan-4  S1   0.020
 BT1  plan-4  C8   0.020
 BT1  plan-4  C9   0.020
 BT1  plan-4  C7   0.020
 BT1  plan-4  C10  0.020
 BT1  plan-4  H1   0.020
 BT1  plan-4  H2   0.020
 BT1  plan-4  H5   0.020
 BT1  plan-4  H6   0.020

