# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 13:25:59 2020
#   Inital geometry file: a 169 line input string
#   Ligand name: 3-[3-bromo-4-(pyrrolidin-1-ylmethyl)benzyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophene-6-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc2c(Cc3ccc(CN4CCCC4)c(Br)c3)c(sc2c1)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
 BZT  BZT  3-[3-bromo-4-(pyrrolidin-1-ylmethyl)benzyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophene-6-ol  ligand  73  38  .  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_BZT
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
 BZT  C1    C   CR6   0   0.351   5.0542   0.7684    3.1619
 BZT  C2    C   CR16  0  -0.373   4.9952   1.2079    1.8481
 BZT  C3    C   CR56  0  -0.205   3.9847   0.7072    1.0366
 BZT  C4    C   CR56  0   0.176   3.0337  -0.2185    1.4944
 BZT  C5    C   CR16  0  -0.321   3.1171  -0.6408    2.8245
 BZT  C6    C   CR16  0  -0.379   4.1134  -0.1553    3.6451
 BZT  S1    S   S2    0   0.203   3.7170   1.0938   -0.6291
 BZT  C8    C   CR5   0  -0.347   2.3315   0.0275   -0.7077
 BZT  C9    C   CR5   0   0.243   2.0864  -0.5938    0.4750
 BZT  C7    C   CH2   0  -0.621   0.9328  -1.5089    0.7509
 BZT  C10   C   CR6   0   0.052   1.6090  -0.0679   -1.9799
 BZT  C12   C   CR16  0  -0.282   1.1475   1.0832   -2.6268
 BZT  C14   C   CR16  0  -0.335   0.4709   1.0051   -3.8268
 BZT  C16   C   CR6   0   0.392   0.2304  -0.2361   -4.4227
 BZT  C18   C   CR16  0  -0.371   0.6936  -1.3915   -3.7966
 BZT  C20   C   CR16  0  -0.288   1.3778  -1.2963   -2.5918
 BZT  O2    O   O2    0  -0.469  -0.4459  -0.2155   -5.5820
 BZT  C24   C   CH2   0  -0.200  -0.6743  -1.4323   -6.2763
 BZT  C11   C   CR16  0  -0.263  -0.5738   0.3691    1.5152
 BZT  C13   C   CR6   0   0.132  -0.0664  -0.9104    1.7126
 BZT  C15   C   CR16  0  -0.300  -0.5162  -1.6409    2.8057
 BZT  C32   C   CR6   0  -0.155  -1.4566  -1.0998    3.6718
 BZT  C19   C   CR6   0   0.162  -1.9808   0.1762    3.4880
 BZT  C21   C   CR16  0  -0.295  -1.5134   0.8918    2.3877
 BZT  BR1   BR  BR    0  -0.057  -1.9920  -2.1528    5.1509
 BZT  C31   C   CH2   0  -0.359  -3.0199   0.7794    4.3935
 BZT  C17   C   CH2   0  -0.467  -6.3873  -0.1292    3.2059
 BZT  C23   C   CH2   0  -0.462  -6.5628  -0.1168    4.7393
 BZT  C26   C   CH2   0  -0.271  -5.2690   0.5060    5.2545
 BZT  N2    N   NR5   0  -0.406  -4.2924   0.1145    4.2570
 BZT  C27   C   CH2   0  -0.272  -4.9443   0.3376    2.9787
 BZT  C22   C   CH2   0  -0.275  -1.4000  -0.5762   -9.8793
 BZT  N3    N   NR5   0  -0.429  -0.6841  -0.5687   -8.6142
 BZT  C28   C   CH2   0  -0.272  -0.2758   0.8167   -8.4308
 BZT  C29   C   CH2   0  -0.469   0.1545   1.2705   -9.8314
 BZT  C30   C   CH2   0  -0.463  -0.5246   0.2742  -10.7928
 BZT  C34   C   CH2   0  -0.298  -1.4547  -1.1526   -7.5420
 BZT  O1    O   OH1   0  -0.633   6.0376   1.2592    3.9417
 BZT  H2    H   HCR6  0   0.273   5.7200   1.9198    1.4734
 BZT  H5    H   HCR6  0   0.256   2.4035  -1.3501    3.2239
 BZT  H6    H   HCR6  0   0.274   4.1700  -0.4907    4.6743
 BZT  H71   H   HCH2  0   0.284   0.4195  -1.7534   -0.1810
 BZT  H72   H   HCH2  0   0.271   1.2976  -2.4595    1.1495
 BZT  H12   H   HCR6  0   0.258   1.3112   2.0559   -2.1792
 BZT  H14   H   HCR6  0   0.266   0.1176   1.9064   -4.3119
 BZT  H18   H   HCR6  0   0.283   0.5406  -2.3706   -4.2287
 BZT  H20   H   HCR6  0   0.266   1.7498  -2.2036   -2.1329
 BZT  H241  H   HCH2  0   0.227   0.2745  -1.9216   -6.5227
 BZT  H242  H   HCH2  0   0.235  -1.2548  -2.1173   -5.6488
 BZT  H11   H   HCR6  0   0.251  -0.2331   0.9638    0.6761
 BZT  H15   H   HCR6  0   0.273  -0.1226  -2.6352    2.9792
 BZT  H21   H   HCR6  0   0.258  -1.9048   1.8874    2.2150
 BZT  H311  H   HCH2  0   0.251  -2.6958   0.7052    5.4353
 BZT  H312  H   HCH2  0   0.222  -3.0990   1.8564    4.1665
 BZT  H171  H   HCH2  0   0.235  -6.5501  -1.1291    2.8031
 BZT  H172  H   HCH2  0   0.233  -7.0926   0.5331    2.7050
 BZT  H231  H   HCH2  0   0.233  -6.6723  -1.1331    5.1195
 BZT  H232  H   HCH2  0   0.233  -7.4400   0.4439    5.0609
 BZT  H261  H   HCH2  0   0.231  -4.9794   0.1468    6.2444
 BZT  H262  H   HCH2  0   0.189  -5.3728   1.6033    5.3189
 BZT  H271  H   HCH2  0   0.189  -4.9283   1.4064    2.7029
 BZT  H272  H   HCH2  0   0.233  -4.4398  -0.2062    2.1777
 BZT  H222  H   HCH2  0   0.190  -2.4021  -0.1237   -9.7821
 BZT  H281  H   HCH2  0   0.188  -1.1135   1.4357   -8.0691
 BZT  H282  H   HCH2  0   0.234   0.5285   0.9056   -7.7019
 BZT  H291  H   HCH2  0   0.234   1.2389   1.2387   -9.9397
 BZT  H292  H   HCH2  0   0.233  -0.1536   2.2990  -10.0176
 BZT  H301  H   HCH2  0   0.233   0.2181  -0.3477  -11.2935
 BZT  H302  H   HCH2  0   0.233  -1.1089   0.7677  -11.5688
 BZT  H341  H   HCH2  0   0.246  -1.8238  -2.1215   -7.8893
 BZT  H342  H   HCH2  0   0.201  -2.3486  -0.5547   -7.2903
 BZT  HO1   H   HOH1  0   0.476   5.9801   0.8902    4.8299
 BZT  H221  H   HCH2  0   0.233  -1.5396  -1.5976  -10.2409

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
 BZT  C1   C2    aromatic  1.387  0.020  1.387
 BZT  C1   C6    aromatic  1.404  0.020  1.404
 BZT  C1   O1    single    1.348  0.020  1.348
 BZT  C2   C3    aromatic  1.389  0.020  1.389
 BZT  C2   H2    single    0.930  0.020  1.080
 BZT  C3   C4    aromatic  1.404  0.020  1.404
 BZT  C3   S1    aromatic  1.731  0.020  1.731
 BZT  C4   C5    aromatic  1.398  0.020  1.398
 BZT  C4   C9    aromatic  1.441  0.020  1.441
 BZT  C5   C6    aromatic  1.379  0.020  1.379
 BZT  C5   H5    single    0.930  0.020  1.080
 BZT  C6   H6    single    0.930  0.020  1.080
 BZT  S1   C8    aromatic  1.750  0.020  1.750
 BZT  C8   C9    aromatic  1.358  0.020  1.358
 BZT  C8   C10   single    1.466  0.020  1.466
 BZT  C9   C7    single    1.498  0.020  1.498
 BZT  C7   C13   single    1.510  0.020  1.510
 BZT  C7   H71   single    0.970  0.020  1.090
 BZT  C7   H72   single    0.970  0.020  1.090
 BZT  C10  C12   aromatic  1.399  0.020  1.399
 BZT  C10  C20   aromatic  1.392  0.020  1.392
 BZT  C12  C14   aromatic  1.380  0.020  1.380
 BZT  C12  H12   single    0.930  0.020  1.080
 BZT  C14  C16   aromatic  1.398  0.020  1.398
 BZT  C14  H14   single    0.930  0.020  1.080
 BZT  C16  C18   aromatic  1.393  0.020  1.393
 BZT  C16  O2    single    1.342  0.020  1.342
 BZT  C18  C20   aromatic  1.389  0.020  1.389
 BZT  C18  H18   single    0.930  0.020  1.080
 BZT  C20  H20   single    0.930  0.020  1.080
 BZT  O2   C24   single    1.420  0.020  1.420
 BZT  C24  C34   single    1.513  0.020  1.513
 BZT  C24  H241  single    0.970  0.020  1.090
 BZT  C24  H242  single    0.970  0.020  1.090
 BZT  C11  C13   aromatic  1.391  0.020  1.391
 BZT  C11  C21   aromatic  1.385  0.020  1.385
 BZT  C11  H11   single    0.930  0.020  1.080
 BZT  C13  C15   aromatic  1.390  0.020  1.390
 BZT  C15  C32   aromatic  1.388  0.020  1.388
 BZT  C15  H15   single    0.930  0.020  1.080
 BZT  C32  C19   aromatic  1.392  0.020  1.392
 BZT  C32  BR1   single    1.893  0.020  1.893
 BZT  C19  C21   aromatic  1.393  0.020  1.393
 BZT  C19  C31   single    1.504  0.020  1.504
 BZT  C21  H21   single    0.930  0.020  1.080
 BZT  C31  N2    single    1.442  0.020  1.442
 BZT  C31  H311  single    0.970  0.020  1.090
 BZT  C31  H312  single    0.970  0.020  1.090
 BZT  C17  C23   single    1.543  0.020  1.543
 BZT  C17  C27   single    1.534  0.020  1.534
 BZT  C17  H171  single    0.970  0.020  1.090
 BZT  C17  H172  single    0.970  0.020  1.090
 BZT  C23  C26   single    1.526  0.020  1.526
 BZT  C23  H231  single    0.970  0.020  1.090
 BZT  C23  H232  single    0.970  0.020  1.090
 BZT  C26  N2    single    1.450  0.020  1.450
 BZT  C26  H261  single    0.970  0.020  1.090
 BZT  C26  H262  single    0.970  0.020  1.090
 BZT  N2   C27   single    1.452  0.020  1.452
 BZT  C27  H271  single    0.970  0.020  1.090
 BZT  C27  H272  single    0.970  0.020  1.090
 BZT  C22  N3    single    1.454  0.020  1.454
 BZT  C22  C30   single    1.524  0.020  1.524
 BZT  C22  H221  single    0.970  0.020  1.090
 BZT  C22  H222  single    0.970  0.020  1.090
 BZT  N3   C28   single    1.456  0.020  1.456
 BZT  N3   C34   single    1.444  0.020  1.444
 BZT  C28  C29   single    1.534  0.020  1.534
 BZT  C28  H281  single    0.970  0.020  1.090
 BZT  C28  H282  single    0.970  0.020  1.090
 BZT  C29  C30   single    1.542  0.020  1.542
 BZT  C29  H291  single    0.970  0.020  1.090
 BZT  C29  H292  single    0.970  0.020  1.090
 BZT  C30  H301  single    0.970  0.020  1.090
 BZT  C30  H302  single    0.970  0.020  1.090
 BZT  C34  H341  single    0.970  0.020  1.090
 BZT  C34  H342  single    0.970  0.020  1.090
 BZT  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
 BZT  O1    C1   C6    121.96  3.000
 BZT  O1    C1   C2    117.64  3.000
 BZT  C6    C1   C2    120.40  3.000
 BZT  H2    C2   C3    121.45  3.000
 BZT  H2    C2   C1    120.51  3.000
 BZT  C3    C2   C1    118.05  3.000
 BZT  S1    C3   C4    110.87  3.000
 BZT  S1    C3   C2    126.45  3.000
 BZT  C4    C3   C2    122.67  3.000
 BZT  C9    C4   C5    129.31  3.000
 BZT  C9    C4   C3    112.72  3.000
 BZT  C5    C4   C3    117.97  3.000
 BZT  H5    C5   C6    119.17  3.000
 BZT  H5    C5   C4    120.64  3.000
 BZT  C6    C5   C4    120.20  3.000
 BZT  H6    C6   C5    119.59  3.000
 BZT  H6    C6   C1    119.69  3.000
 BZT  C5    C6   C1    120.72  3.000
 BZT  C8    S1   C3     91.70  3.000
 BZT  C10   C8   C9    129.56  3.000
 BZT  C10   C8   S1    117.95  3.000
 BZT  C9    C8   S1    112.49  3.000
 BZT  C7    C9   C8    125.36  3.000
 BZT  C7    C9   C4    122.34  3.000
 BZT  C8    C9   C4    112.22  3.000
 BZT  H72   C7   H71   105.87  3.000
 BZT  H72   C7   C13   109.46  3.000
 BZT  H71   C7   C13   108.74  3.000
 BZT  H72   C7   C9    109.95  3.000
 BZT  H71   C7   C9    109.98  3.000
 BZT  C13   C7   C9    112.62  3.000
 BZT  C20   C10  C12   117.92  3.000
 BZT  C20   C10  C8    121.39  3.000
 BZT  C12   C10  C8    120.68  3.000
 BZT  H12   C12  C14   118.96  3.000
 BZT  H12   C12  C10   119.88  3.000
 BZT  C14   C12  C10   121.16  3.000
 BZT  H14   C14  C16   119.48  3.000
 BZT  H14   C14  C12   120.17  3.000
 BZT  C16   C14  C12   120.36  3.000
 BZT  O2    C16  C18   124.63  3.000
 BZT  O2    C16  C14   116.18  3.000
 BZT  C18   C16  C14   119.18  3.000
 BZT  H18   C18  C20   118.59  3.000
 BZT  H18   C18  C16   121.62  3.000
 BZT  C20   C18  C16   119.79  3.000
 BZT  H20   C20  C18   118.66  3.000
 BZT  H20   C20  C10   119.75  3.000
 BZT  C18   C20  C10   121.58  3.000
 BZT  C24   O2   C16   119.36  3.000
 BZT  H242  C24  H241  107.97  3.000
 BZT  H242  C24  C34   108.75  3.000
 BZT  H241  C24  C34   109.94  3.000
 BZT  H242  C24  O2    109.95  3.000
 BZT  H241  C24  O2    110.70  3.000
 BZT  C34   C24  O2    109.49  3.000
 BZT  H11   C11  C21   119.61  3.000
 BZT  H11   C11  C13   120.02  3.000
 BZT  C21   C11  C13   120.37  3.000
 BZT  C15   C13  C11   118.51  3.000
 BZT  C15   C13  C7    120.44  3.000
 BZT  C11   C13  C7    121.04  3.000
 BZT  H15   C15  C32   120.26  3.000
 BZT  H15   C15  C13   119.40  3.000
 BZT  C32   C15  C13   120.34  3.000
 BZT  BR1   C32  C19   120.44  3.000
 BZT  BR1   C32  C15   117.53  3.000
 BZT  C19   C32  C15   122.02  3.000
 BZT  C31   C19  C21   120.08  3.000
 BZT  C31   C19  C32   123.25  3.000
 BZT  C21   C19  C32   116.66  3.000
 BZT  H21   C21  C19   118.46  3.000
 BZT  H21   C21  C11   119.44  3.000
 BZT  C19   C21  C11   122.10  3.000
 BZT  H312  C31  H311  106.46  3.000
 BZT  H312  C31  N2    111.54  3.000
 BZT  H311  C31  N2    108.69  3.000
 BZT  H312  C31  C19   108.48  3.000
 BZT  H311  C31  C19   109.97  3.000
 BZT  N2    C31  C19   111.57  3.000
 BZT  H172  C17  H171  106.92  3.000
 BZT  H172  C17  C27   110.85  3.000
 BZT  H171  C17  C27   111.40  3.000
 BZT  H172  C17  C23   112.22  3.000
 BZT  H171  C17  C23   110.95  3.000
 BZT  C27   C17  C23   104.58  3.000
 BZT  H232  C23  H231  107.21  3.000
 BZT  H232  C23  C26   111.90  3.000
 BZT  H231  C23  C26   110.35  3.000
 BZT  H232  C23  C17   112.89  3.000
 BZT  H231  C23  C17   110.50  3.000
 BZT  C26   C23  C17   104.03  3.000
 BZT  H262  C26  H261  107.39  3.000
 BZT  H262  C26  N2    111.83  3.000
 BZT  H261  C26  N2    110.87  3.000
 BZT  H262  C26  C23   110.22  3.000
 BZT  H261  C26  C23   113.37  3.000
 BZT  N2    C26  C23   103.22  3.000
 BZT  C27   N2   C26   105.17  3.000
 BZT  C27   N2   C31   114.12  3.000
 BZT  C26   N2   C31   113.87  3.000
 BZT  H272  C27  H271  106.99  3.000
 BZT  H272  C27  N2    111.21  3.000
 BZT  H271  C27  N2    111.23  3.000
 BZT  H272  C27  C17   113.08  3.000
 BZT  H271  C27  C17   110.20  3.000
 BZT  N2    C27  C17   104.20  3.000
 BZT  H222  C22  H221  107.24  3.000
 BZT  H222  C22  C30   110.20  3.000
 BZT  H221  C22  C30   113.37  3.000
 BZT  H222  C22  N3    111.62  3.000
 BZT  H221  C22  N3    110.84  3.000
 BZT  C30   C22  N3    103.64  3.000
 BZT  C34   N3   C28   116.17  3.000
 BZT  C34   N3   C22   112.42  3.000
 BZT  C28   N3   C22   104.63  3.000
 BZT  H282  C28  H281  107.20  3.000
 BZT  H282  C28  C29   112.32  3.000
 BZT  H281  C28  C29   110.28  3.000
 BZT  H282  C28  N3    111.66  3.000
 BZT  H281  C28  N3    111.25  3.000
 BZT  C29   C28  N3    104.19  3.000
 BZT  H292  C29  H291  106.97  3.000
 BZT  H292  C29  C30   112.26  3.000
 BZT  H291  C29  C30   110.93  3.000
 BZT  H292  C29  C28   110.85  3.000
 BZT  H291  C29  C28   111.17  3.000
 BZT  C30   C29  C28   104.75  3.000
 BZT  H302  C30  H301  107.25  3.000
 BZT  H302  C30  C29   112.81  3.000
 BZT  H301  C30  C29   110.78  3.000
 BZT  H302  C30  C22   111.81  3.000
 BZT  H301  C30  C22   110.37  3.000
 BZT  C29   C30  C22   103.87  3.000
 BZT  H342  C34  H341  106.19  3.000
 BZT  H342  C34  N3    112.47  3.000
 BZT  H341  C34  N3    107.62  3.000
 BZT  H342  C34  C24   109.08  3.000
 BZT  H341  C34  C24   106.02  3.000
 BZT  N3    C34  C24   114.88  3.000
 BZT  HO1   O1   C1    110.51  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
 BZT  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 BZT  CONST_02  S1   C3   C2   C1   180.00   0.0  0
 BZT  CONST_03  C4   C5   C6   C1     0.00   0.0  0
 BZT  CONST_04  C5   C6   C1   C2     0.00   0.0  0
 BZT  CONST_05  C5   C4   C3   C2     0.00   0.0  0
 BZT  CONST_06  C9   C4   C3   C2   180.00   0.0  0
 BZT  CONST_07  C8   S1   C3   C2   180.00   0.0  0
 BZT  CONST_08  C6   C1   C2   C3     0.00   0.0  0
 BZT  CONST_09  C6   C5   C4   C3     0.00   0.0  0
 BZT  CONST_10  C8   C9   C4   C3     0.00   0.0  0
 BZT  CONST_11  C9   C8   S1   C3     0.00   0.0  0
 BZT  CONST_12  C10  C8   S1   C3   180.00   0.0  0
 BZT  CONST_13  C8   S1   C3   C4     0.00   0.0  0
 BZT  CONST_14  S1   C8   C9   C4     0.00   0.0  0
 BZT  CONST_15  C10  C8   C9   C4   180.00   0.0  0
 BZT  CONST_16  S1   C3   C4   C5   180.00   0.0  0
 BZT  CONST_17  C8   C9   C4   C5   180.00   0.0  0
 BZT  CONST_18  C9   C4   C5   C6   180.00   0.0  0
 BZT  CONST_19  C9   C4   C3   S1     0.00   0.0  0
 BZT  CONST_22  C14  C12  C10  C8   180.00   0.0  0
 BZT  CONST_23  C18  C20  C10  C8   180.00   0.0  0
 BZT  CONST_26  C16  C14  C12  C10    0.00   0.0  0
 BZT  CONST_27  C16  C18  C20  C10    0.00   0.0  0
 BZT  CONST_28  C18  C20  C10  C12    0.00   0.0  0
 BZT  CONST_29  C18  C16  C14  C12    0.00   0.0  0
 BZT  CONST_30  C20  C10  C12  C14    0.00   0.0  0
 BZT  CONST_31  C20  C18  C16  C14    0.00   0.0  0
 BZT  CONST_32  C32  C15  C13  C11    0.00   0.0  0
 BZT  CONST_33  C32  C19  C21  C11    0.00   0.0  0
 BZT  CONST_34  C19  C21  C11  C13    0.00   0.0  0
 BZT  CONST_35  C19  C32  C15  C13    0.00   0.0  0
 BZT  CONST_36  C21  C11  C13  C15    0.00   0.0  0
 BZT  CONST_37  C21  C19  C32  C15    0.00   0.0  0
 BZT  CONST_38  O1   C1   C2   C3   180.00   0.0  0
 BZT  CONST_39  C7   C9   C4   C3   180.00   0.0  0
 BZT  CONST_40  C7   C9   C4   C5     0.00   0.0  0
 BZT  CONST_41  O1   C1   C6   C5   180.00   0.0  0
 BZT  CONST_42  C7   C9   C8   S1   180.00   0.0  0
 BZT  CONST_43  C10  C8   C9   C7     0.00   0.0  0
 BZT  CONST_44  C21  C11  C13  C7   180.00   0.0  0
 BZT  CONST_45  C32  C15  C13  C7   180.00   0.0  0
 BZT  CONST_46  O2   C16  C14  C12  180.00   0.0  0
 BZT  CONST_47  O2   C16  C18  C20  180.00   0.0  0
 BZT  CONST_48  C31  C19  C21  C11  180.00   0.0  0
 BZT  CONST_49  BR1  C32  C15  C13  180.00   0.0  0
 BZT  CONST_50  C31  C19  C32  C15  180.00   0.0  0
 BZT  CONST_51  BR1  C32  C19  C21  180.00   0.0  0
 BZT  CONST_52  H5   C5   C6   C1   180.00   0.0  0
 BZT  CONST_53  H6   C6   C1   C2   180.00   0.0  0
 BZT  CONST_54  H2   C2   C3   C4   180.00   0.0  0
 BZT  CONST_55  H12  C12  C10  C8     0.00   0.0  0
 BZT  CONST_56  H20  C20  C10  C8     0.00   0.0  0
 BZT  CONST_57  H14  C14  C12  C10  180.00   0.0  0
 BZT  CONST_58  H18  C18  C20  C10  180.00   0.0  0
 BZT  CONST_59  H15  C15  C13  C11  180.00   0.0  0
 BZT  CONST_60  H21  C21  C11  C13  180.00   0.0  0
 BZT  CONST_61  H11  C11  C13  C15  180.00   0.0  0
 BZT  Var_01    N2   C26  C23  C17  -30.03  30.0  1
 BZT  Var_02    C26  N2   C27  C17  -39.91  30.0  1
 BZT  Var_03    N2   C27  C17  C23   19.58  30.0  1
 BZT  Var_04    C27  N2   C26  C23   44.06  30.0  1
 BZT  Var_05    C27  C17  C23  C26    6.30  30.0  1
 BZT  Var_06    C29  C28  N3   C22  -40.16  30.0  1
 BZT  Var_07    C28  C29  C30  C22    5.64  30.0  1
 BZT  Var_08    C29  C30  C22  N3   -29.72  30.0  1
 BZT  Var_09    C30  C29  C28  N3    20.32  30.0  1
 BZT  Var_10    C30  C22  N3   C28   44.04  30.0  1
 BZT  Var_11    C13  C7   C9   C4    65.42  30.0  2
 BZT  Var_12    C11  C13  C7   C9    50.27  30.0  2
 BZT  Var_13    N2   C31  C19  C32  -68.94  30.0  2
 BZT  Var_14    C22  N3   C34  C24  168.12  30.0  1
 BZT  Var_15    C34  C24  O2   C16  179.82  30.0  3
 BZT  Var_16    N3   C34  C24  O2    75.80  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
 BZT  plan-1  C8   0.020
 BZT  plan-1  C10  0.020
 BZT  plan-1  C12  0.020
 BZT  plan-1  C14  0.020
 BZT  plan-1  C16  0.020
 BZT  plan-1  C18  0.020
 BZT  plan-1  C20  0.020
 BZT  plan-1  O2   0.020
 BZT  plan-1  H12  0.020
 BZT  plan-1  H14  0.020
 BZT  plan-1  H18  0.020
 BZT  plan-1  H20  0.020
 BZT  plan-2  C7   0.020
 BZT  plan-2  C11  0.020
 BZT  plan-2  C13  0.020
 BZT  plan-2  C15  0.020
 BZT  plan-2  C32  0.020
 BZT  plan-2  C19  0.020
 BZT  plan-2  C21  0.020
 BZT  plan-2  BR1  0.020
 BZT  plan-2  C31  0.020
 BZT  plan-2  H11  0.020
 BZT  plan-2  H15  0.020
 BZT  plan-2  H21  0.020
 BZT  plan-3  C1   0.020
 BZT  plan-3  C2   0.020
 BZT  plan-3  C3   0.020
 BZT  plan-3  C4   0.020
 BZT  plan-3  C5   0.020
 BZT  plan-3  C6   0.020
 BZT  plan-3  S1   0.020
 BZT  plan-3  C8   0.020
 BZT  plan-3  C9   0.020
 BZT  plan-3  C7   0.020
 BZT  plan-3  C10  0.020
 BZT  plan-3  O1   0.020
 BZT  plan-3  H2   0.020
 BZT  plan-3  H5   0.020
 BZT  plan-3  H6   0.020

