# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 11:36:09 2022
#   Inital geometry file: a 139 line input string
#   Ligand name: 1-[5-chloro-4-({6-chloro-7-[1-(oxetan-3-yl)piperidin-4-yl]quinazolin-2-yl}amino)-1H-pyrazol-1-yl]-2-methylpropan-2-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(O)Cn1ncc(Nc2ncc3cc(Cl)c(cc3n2)C4CCN(CC4)C5COC5)c1Cl
#
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
 BXI  BXI  "1-[5-chloro-4-({6-chloro-7-[1-(oxetan-3-yl)piperidin-4-yl]quinazolin-2-yl}amino)-1H-pyrazol-1-yl]-2-methylpropan-2-ol"  ligand  61  33  .  2023-02-15  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_BXI
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
 BXI  N1   N   N     0  -0.267  -0.5445   -4.8468  20.5435
 BXI  N3   N   N     0  -0.450   3.8562   -1.2586  19.9846
 BXI  C4   C   CT    0   0.192  -3.5426   -3.6941  21.1947
 BXI  C5   C   CH3   0  -0.656  -3.6476   -4.3950  19.8480
 BXI  C6   C   CH3   0  -0.678  -4.8055   -3.9416  22.0159
 BXI  C7   C   CR5   0   0.241  -0.2781   -2.8874  21.5150
 BXI  C8   C   CR16  0  -0.023   4.9694   -1.3334  19.3222
 BXI  C10  C   CR16  0  -0.235   6.4889   -2.5362  17.7649
 BXI  C13  C   CH1   0  -0.325   5.9621   -5.8098  15.8896
 BXI  C15  C   CH2   0  -0.288   6.0215   -6.5463  13.4935
 BXI  C17  C   C     0  -0.137   4.5288   -9.9699  12.9024
 BXI  C20  C   CH2   0  -0.433   5.1477   -7.0656  16.1832
 BXI  C21  C   CR16  0  -0.448   4.5533   -4.5328  17.5417
 BXI  C22  C   CR66  0   0.359   4.3068   -3.4302  18.3838
 BXI  C11  C   CR6   0  -0.133   6.6950   -3.6287  16.9696
 BXI  C12  C   CR6   0   0.266   5.7221   -4.6549  16.8261
 BXI  C19  C   CH2   0  -0.288   5.5018   -8.1583  15.1853
 BXI  N4   N   NT    0  -0.422   5.2447   -7.7299  13.8200
 BXI  C16  C   C     0  -0.179   5.5123   -8.7944  12.8868
 BXI  C18  C   C     0  -0.137   4.9969   -8.5853  11.4581
 BXI  O1   O   O     0  -0.507   4.1835   -9.7615  11.5282
 BXI  C14  C   CH2   0  -0.419   5.7028   -5.3968  14.4352
 BXI  C9   C   CR66  0  -0.047   5.2858   -2.4239  18.4782
 BXI  N5   N   N     0  -0.503   3.1518   -3.3525  19.0801
 BXI  C    C   CR6   0   0.576   2.9858   -2.2982  19.8382
 BXI  N    N   NH1   0  -0.762   1.8598   -2.1627  20.5783
 BXI  C1   C   CR5   0   0.153   0.8201   -3.0657  20.6999
 BXI  CL   CL  CL    0  -0.077  -0.6030   -1.5926  22.5684
 BXI  N2   N   NR5   0  -0.286  -1.0652   -3.9763  21.3967
 BXI  C2   C   CR15  0  -0.063   0.5885   -4.3229  20.1092
 BXI  C3   C   CH2   0  -0.312  -2.3482   -4.2199  22.0140
 BXI  O    O   OH1   0  -0.661  -3.3745   -2.3176  20.9174
 BXI  H1   H   HCH3  0   0.226  -3.7320   -5.4730  19.9823
 BXI  H2   H   HCH3  0   0.235  -4.5360   -4.0521  19.3161
 BXI  H3   H   HCH3  0   0.237  -2.7802   -4.2029  19.2170
 BXI  H4   H   HCH3  0   0.234  -4.9476   -5.0049  22.2118
 BXI  H5   H   HCH3  0   0.234  -4.7585   -3.4300  22.9804
 BXI  H6   H   HCH3  0   0.243  -5.6840   -3.5789  21.4811
 BXI  H7   H   HCR6  0   0.284   5.6739   -0.5137  19.4345
 BXI  H8   H   HCR6  0   0.285   7.2416   -1.7631  17.8576
 BXI  H9   H   HCH1  0   0.243   7.0188   -6.0896  15.9694
 BXI  H10  H   HCH2  0   0.195   7.1059   -6.7534  13.5334
 BXI  H11  H   HCH2  0   0.245   5.7978   -6.2408  12.4684
 BXI  H13  H   H     0   0.219   4.9632  -10.9572  13.0784
 BXI  H14  H   HCH2  0   0.229   4.0761   -6.8620  16.1093
 BXI  H15  H   HCH2  0   0.246   5.3419   -7.4259  17.1959
 BXI  H16  H   HCR6  0   0.261   3.7855   -5.2915  17.4698
 BXI  H17  H   HCH2  0   0.245   4.9022   -9.0462  15.3997
 BXI  H18  H   HCH2  0   0.195   6.5587   -8.4497  15.3218
 BXI  H20  H   H     0   0.232   6.5656   -9.1162  12.9193
 BXI  H21  H   H     0   0.219   5.7457   -8.6419  10.6640
 BXI  H22  H   H     0   0.209   4.4039   -7.6748  11.3236
 BXI  H23  H   HCH2  0   0.242   6.3074   -4.5328  14.1552
 BXI  H24  H   HCH2  0   0.231   4.6540   -5.1061  14.3247
 BXI  H25  H   HNH1  0   0.405   1.8119   -1.3212  21.1329
 BXI  H26  H   HCR5  0   0.279   1.2054   -4.8509  19.4039
 BXI  H27  H   HCH2  0   0.277  -2.4358   -5.2957  22.1627
 BXI  H28  H   HCH2  0   0.269  -2.3454   -3.7565  23.0024
 BXI  H29  H   HOH1  0   0.443  -3.4859   -1.8181  21.7337
 BXI  CL1  CL  CL    0  -0.125   8.2109   -3.7454  16.1283
 BXI  H12  H   H     0   0.209   3.6752   -9.8311  13.5738

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
 BXI  C18  O1   single    1.432  0.020  1.432
 BXI  C18  C16  single    1.533  0.020  1.533
 BXI  O1   C17  single    1.432  0.020  1.432
 BXI  C17  C16  single    1.533  0.020  1.533
 BXI  C16  N4   single    1.441  0.020  1.441
 BXI  C15  N4   single    1.453  0.020  1.453
 BXI  C15  C14  single    1.520  0.020  1.520
 BXI  N4   C19  single    1.454  0.020  1.454
 BXI  C14  C13  single    1.534  0.020  1.534
 BXI  C19  C20  single    1.522  0.020  1.522
 BXI  C13  C20  single    1.525  0.020  1.525
 BXI  C13  C12  single    1.506  0.020  1.506
 BXI  CL1  C11  single    1.738  0.020  1.738
 BXI  C12  C11  aromatic  1.421  0.020  1.421
 BXI  C12  C21  aromatic  1.376  0.020  1.376
 BXI  C11  C10  aromatic  1.367  0.020  1.367
 BXI  C21  C22  aromatic  1.409  0.020  1.409
 BXI  C10  C9   aromatic  1.403  0.020  1.403
 BXI  C22  C9   aromatic  1.407  0.020  1.407
 BXI  C22  N5   aromatic  1.351  0.020  1.351
 BXI  C9   C8   aromatic  1.415  0.020  1.415
 BXI  N5   C    aromatic  1.309  0.020  1.309
 BXI  C2   N1   aromatic  1.322  0.020  1.322
 BXI  C2   C1   aromatic  1.408  0.020  1.408
 BXI  O    C4   single    1.414  0.020  1.414
 BXI  C8   N3   aromatic  1.297  0.020  1.297
 BXI  N1   N2   aromatic  1.325  0.020  1.325
 BXI  C    N3   aromatic  1.364  0.020  1.364
 BXI  C    N    single    1.354  0.020  1.354
 BXI  C1   N    single    1.383  0.020  1.383
 BXI  C1   C7   aromatic  1.379  0.020  1.379
 BXI  N2   C7   aromatic  1.349  0.020  1.349
 BXI  N2   C3   single    1.444  0.020  1.444
 BXI  C4   C5   single    1.522  0.020  1.522
 BXI  C4   C6   single    1.527  0.020  1.527
 BXI  C4   C3   single    1.541  0.020  1.541
 BXI  C7   CL   single    1.700  0.020  1.700
 BXI  C5   H1   single    0.970  0.020  1.090
 BXI  C5   H2   single    0.970  0.020  1.090
 BXI  C5   H3   single    0.970  0.020  1.090
 BXI  C6   H4   single    0.970  0.020  1.090
 BXI  C6   H5   single    0.970  0.020  1.090
 BXI  C6   H6   single    0.970  0.020  1.090
 BXI  C8   H7   single    0.930  0.020  1.080
 BXI  C10  H8   single    0.930  0.020  1.080
 BXI  C13  H9   single    0.970  0.020  1.090
 BXI  C15  H10  single    0.970  0.020  1.090
 BXI  C15  H11  single    0.970  0.020  1.090
 BXI  C17  H12  single    0.970  0.020  1.090
 BXI  C17  H13  single    0.970  0.020  1.090
 BXI  C20  H14  single    0.970  0.020  1.090
 BXI  C20  H15  single    0.970  0.020  1.090
 BXI  C21  H16  single    0.930  0.020  1.080
 BXI  C19  H17  single    0.970  0.020  1.090
 BXI  C19  H18  single    0.970  0.020  1.090
 BXI  C16  H20  single    0.970  0.020  1.090
 BXI  C18  H21  single    0.970  0.020  1.090
 BXI  C18  H22  single    0.970  0.020  1.090
 BXI  C14  H23  single    0.970  0.020  1.090
 BXI  C14  H24  single    0.970  0.020  1.090
 BXI  N    H25  single    0.860  0.020  1.020
 BXI  C2   H26  single    0.930  0.020  1.080
 BXI  C3   H27  single    0.970  0.020  1.090
 BXI  C3   H28  single    0.970  0.020  1.090
 BXI  O    H29  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
 BXI  C2   N1   N2   106.74  3.000
 BXI  C    N3   C8   116.67  3.000
 BXI  O    C4   C3   110.14  3.000
 BXI  C3   C4   C6   107.45  3.000
 BXI  O    C4   C6   111.20  3.000
 BXI  C3   C4   C5   111.52  3.000
 BXI  C6   C4   C5   110.14  3.000
 BXI  O    C4   C5   106.44  3.000
 BXI  H3   C5   H2   108.09  3.000
 BXI  H3   C5   H1   107.90  3.000
 BXI  H2   C5   H1   107.94  3.000
 BXI  H3   C5   C4   112.11  3.000
 BXI  H2   C5   C4   110.05  3.000
 BXI  H1   C5   C4   110.61  3.000
 BXI  H6   C6   H5   108.16  3.000
 BXI  H6   C6   H4   107.91  3.000
 BXI  H5   C6   H4   107.67  3.000
 BXI  H6   C6   C4   110.40  3.000
 BXI  H5   C6   C4   111.30  3.000
 BXI  H4   C6   C4   111.26  3.000
 BXI  N2   C7   CL   123.89  3.000
 BXI  CL   C7   C1   128.07  3.000
 BXI  N2   C7   C1   107.96  3.000
 BXI  H7   C8   C9   119.87  3.000
 BXI  H7   C8   N3   117.39  3.000
 BXI  C9   C8   N3   122.74  3.000
 BXI  H8   C10  C9   119.69  3.000
 BXI  H8   C10  C11  121.03  3.000
 BXI  C9   C10  C11  119.28  3.000
 BXI  H9   C13  C14  107.50  3.000
 BXI  H9   C13  C12  107.70  3.000
 BXI  C14  C13  C12  110.86  3.000
 BXI  H9   C13  C20  106.89  3.000
 BXI  C12  C13  C20  115.25  3.000
 BXI  C14  C13  C20  108.29  3.000
 BXI  H11  C15  H10  106.69  3.000
 BXI  H11  C15  C14  109.08  3.000
 BXI  H10  C15  C14  108.98  3.000
 BXI  H11  C15  N4   109.21  3.000
 BXI  H10  C15  N4   111.35  3.000
 BXI  C14  C15  N4   111.40  3.000
 BXI  H13  C17  H12  109.01  3.000
 BXI  H13  C17  O1   112.44  3.000
 BXI  H12  C17  O1   112.46  3.000
 BXI  H13  C17  C16  116.07  3.000
 BXI  H12  C17  C16  114.16  3.000
 BXI  O1   C17  C16   91.91  3.000
 BXI  H15  C20  H14  107.36  3.000
 BXI  H15  C20  C19  109.26  3.000
 BXI  H14  C20  C19  108.52  3.000
 BXI  H15  C20  C13  110.79  3.000
 BXI  H14  C20  C13  110.91  3.000
 BXI  C19  C20  C13  109.93  3.000
 BXI  H16  C21  C12  120.41  3.000
 BXI  H16  C21  C22  117.67  3.000
 BXI  C12  C21  C22  121.92  3.000
 BXI  N5   C22  C9   121.27  3.000
 BXI  N5   C22  C21  120.17  3.000
 BXI  C9   C22  C21  118.56  3.000
 BXI  C12  C11  CL1  119.98  3.000
 BXI  C12  C11  C10  122.18  3.000
 BXI  CL1  C11  C10  117.84  3.000
 BXI  C11  C12  C21  117.71  3.000
 BXI  C21  C12  C13  121.78  3.000
 BXI  C11  C12  C13  120.49  3.000
 BXI  H18  C19  H17  106.64  3.000
 BXI  H18  C19  N4   111.28  3.000
 BXI  H17  C19  N4   109.07  3.000
 BXI  H18  C19  C20  109.34  3.000
 BXI  H17  C19  C20  109.10  3.000
 BXI  N4   C19  C20  111.29  3.000
 BXI  C16  N4   C19  110.96  3.000
 BXI  C19  N4   C15  110.88  3.000
 BXI  C16  N4   C15  110.92  3.000
 BXI  H20  C16  C18  112.87  3.000
 BXI  H20  C16  N4   111.98  3.000
 BXI  C18  C16  N4   116.12  3.000
 BXI  H20  C16  C17  112.90  3.000
 BXI  N4   C16  C17  116.16  3.000
 BXI  C18  C16  C17   84.17  3.000
 BXI  H22  C18  H21  108.96  3.000
 BXI  H22  C18  O1   112.42  3.000
 BXI  H21  C18  O1   112.47  3.000
 BXI  H22  C18  C16  114.21  3.000
 BXI  H21  C18  C16  116.09  3.000
 BXI  O1   C18  C16   91.91  3.000
 BXI  C18  O1   C17   91.69  3.000
 BXI  H24  C14  H23  107.15  3.000
 BXI  H24  C14  C15  109.84  3.000
 BXI  H23  C14  C15  108.88  3.000
 BXI  H24  C14  C13  109.23  3.000
 BXI  H23  C14  C13  111.28  3.000
 BXI  C15  C14  C13  110.39  3.000
 BXI  C22  C9   C10  120.34  3.000
 BXI  C22  C9   C8   115.82  3.000
 BXI  C10  C9   C8   123.83  3.000
 BXI  C    N5   C22  116.95  3.000
 BXI  N    C    N5   120.16  3.000
 BXI  N    C    N3   113.31  3.000
 BXI  N5   C    N3   126.53  3.000
 BXI  H25  N    C1   117.43  3.000
 BXI  H25  N    C    115.04  3.000
 BXI  C1   N    C    127.45  3.000
 BXI  C2   C1   N    132.06  3.000
 BXI  N    C1   C7   124.50  3.000
 BXI  C2   C1   C7   103.44  3.000
 BXI  C3   N2   C7   128.09  3.000
 BXI  C3   N2   N1   120.89  3.000
 BXI  C7   N2   N1   110.94  3.000
 BXI  H26  C2   C1   128.24  3.000
 BXI  H26  C2   N1   120.84  3.000
 BXI  C1   C2   N1   110.92  3.000
 BXI  H28  C3   H27  107.20  3.000
 BXI  H28  C3   N2   108.25  3.000
 BXI  H27  C3   N2   107.23  3.000
 BXI  H28  C3   C4   109.79  3.000
 BXI  H27  C3   C4   110.31  3.000
 BXI  N2   C3   C4   113.81  3.000
 BXI  H29  O    C4   108.95  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
 BXI  CONST_01  C7   C1   C2   N1      0.00   0.0  0
 BXI  CONST_02  C1   C7   N2   N1      0.00   0.0  0
 BXI  CONST_03  C10  C9   C8   N3    180.00   0.0  0
 BXI  CONST_04  C22  C9   C8   N3      0.00   0.0  0
 BXI  CONST_05  C22  N5   C    N3      0.00   0.0  0
 BXI  CONST_06  C2   N1   N2   C7      0.00   0.0  0
 BXI  CONST_07  C11  C10  C9   C8    180.00   0.0  0
 BXI  CONST_08  C21  C22  C9   C8    180.00   0.0  0
 BXI  CONST_09  N5   C22  C9   C8      0.00   0.0  0
 BXI  CONST_10  N5   C    N3   C8      0.00   0.0  0
 BXI  CONST_11  C21  C12  C11  C10     0.00   0.0  0
 BXI  CONST_12  C21  C22  C9   C10     0.00   0.0  0
 BXI  CONST_13  N5   C22  C9   C10   180.00   0.0  0
 BXI  CONST_14  C    N5   C22  C21   180.00   0.0  0
 BXI  CONST_15  C11  C12  C21  C22     0.00   0.0  0
 BXI  CONST_16  C11  C10  C9   C22     0.00   0.0  0
 BXI  CONST_17  C9   C10  C11  C12     0.00   0.0  0
 BXI  CONST_18  C9   C22  C21  C12     0.00   0.0  0
 BXI  CONST_19  N5   C22  C21  C12   180.00   0.0  0
 BXI  CONST_20  C    N5   C22  C9      0.00   0.0  0
 BXI  CONST_21  C    N3   C8   C9      0.00   0.0  0
 BXI  CONST_22  N2   N1   C2   C1      0.00   0.0  0
 BXI  CONST_23  C2   C1   C7   N2      0.00   0.0  0
 BXI  CONST_24  C13  C12  C11  C10   180.00   0.0  0
 BXI  CONST_25  C22  C21  C12  C13   180.00   0.0  0
 BXI  CONST_26  N    C1   C2   N1    180.00   0.0  0
 BXI  CONST_27  CL   C7   N2   N1    180.00   0.0  0
 BXI  CONST_28  N    C    N3   C8    180.00   0.0  0
 BXI  CONST_29  CL1  C11  C12  C13     0.00   0.0  0
 BXI  CONST_30  CL1  C11  C12  C21   180.00   0.0  0
 BXI  CONST_31  N    C    N5   C22   180.00   0.0  0
 BXI  CONST_32  C9   C10  C11  CL1   180.00   0.0  0
 BXI  CONST_33  N2   C7   C1   N     180.00   0.0  0
 BXI  CONST_34  C3   N2   C7   C1    180.00   0.0  0
 BXI  CONST_35  C2   C1   C7   CL    180.00   0.0  0
 BXI  CONST_36  C3   N2   N1   C2    180.00   0.0  0
 BXI  CONST_37  H26  C2   C1   C7    180.00   0.0  0
 BXI  CONST_38  H8   C10  C9   C8      0.00   0.0  0
 BXI  CONST_39  H7   C8   C9   C10     0.00   0.0  0
 BXI  CONST_40  H16  C21  C12  C13     0.00   0.0  0
 BXI  CONST_41  H8   C10  C9   C22   180.00   0.0  0
 BXI  CONST_42  H7   C8   C9   C22   180.00   0.0  0
 BXI  CONST_43  H16  C21  C12  C11   180.00   0.0  0
 BXI  CONST_44  H8   C10  C11  C12   180.00   0.0  0
 BXI  CONST_45  H16  C21  C22  C9    180.00   0.0  0
 BXI  CONST_46  H16  C21  C22  N5      0.00   0.0  0
 BXI  CONST_47  H7   C8   N3   C     180.00   0.0  0
 BXI  CONST_48  H26  C2   N1   N2    180.00   0.0  0
 BXI  Var_01    N4   C15  C14  C13    57.49  30.0  1
 BXI  Var_02    N4   C19  C20  C13   -58.89  30.0  1
 BXI  Var_03    C20  C19  N4   C15    59.44  30.0  1
 BXI  Var_04    C16  C18  O1   C17     4.42  30.0  1
 BXI  Var_05    C16  N4   C19  C20  -176.83  30.0  1
 BXI  Var_06    C14  C15  N4   C19   -58.70  30.0  1
 BXI  Var_07    C14  C15  N4   C16   177.54  30.0  1
 BXI  Var_08    C1   N    C    N3   -176.67  30.0  2
 BXI  Var_09    C    N    C1   C7    177.33  30.0  2
 BXI  Var_10    C1   N    C    N5      3.31  30.0  2
 BXI  Var_11    C2   C1   N    C      -1.74  30.0  1
 BXI  Var_12    H10  C15  C14  C13   -65.76  30.0  1
 BXI  Var_13    H11  C15  C14  C13   178.11  30.0  1
 BXI  Var_14    H17  C19  C20  C13  -179.28  30.0  1
 BXI  Var_15    H18  C19  C20  C13    64.44  30.0  1
 BXI  Var_16    H17  C19  N4   C15   179.85  30.0  1
 BXI  Var_17    H18  C19  N4   C15   -62.78  30.0  1
 BXI  Var_18    H21  C18  O1   C17   123.75  30.0  1
 BXI  Var_19    H22  C18  O1   C17  -112.81  30.0  1
 BXI  Var_20    H10  C15  N4   C19    63.19  30.0  1
 BXI  Var_21    H11  C15  N4   C19  -179.24  30.0  1
 BXI  Var_22    H23  C14  C15  N4    179.92  30.0  1
 BXI  Var_23    H24  C14  C15  N4    -63.02  30.0  1
 BXI  Var_24    H14  C20  C19  N4     62.57  30.0  1
 BXI  Var_25    H15  C20  C19  N4    179.34  30.0  1
 BXI  Var_26    H10  C15  N4   C16   -60.57  30.0  1
 BXI  Var_27    H11  C15  N4   C16    57.00  30.0  1
 BXI  Var_28    H17  C19  N4   C16   -56.41  30.0  1
 BXI  Var_29    H18  C19  N4   C16    60.96  30.0  1
 BXI  Var_30    H12  C17  O1   C18   112.77  30.0  1
 BXI  Var_31    H13  C17  O1   C18  -123.73  30.0  1
 BXI  Var_32    C4   C3   N2   N1    -88.48  30.0  2
 BXI  Var_33    C7   N2   C3   C4     87.97  30.0  1
 BXI  Var_34    H27  C3   N2   N1     33.81  30.0  2
 BXI  Var_35    H28  C3   N2   N1    149.17  30.0  2
 BXI  Var_36    H25  N    C    N3      0.08  30.0  2
 BXI  Var_37    H25  N    C1   C7      0.64  30.0  2
 BXI  Var_38    H27  C3   N2   C7   -149.75  30.0  2
 BXI  Var_39    H28  C3   N2   C7    -34.38  30.0  2
 BXI  Var_40    H25  N    C    N5   -179.94  30.0  2
 BXI  Var_41    H25  N    C1   C2   -178.43  30.0  2
 BXI  Var_42    N2   C3   C4   C5     62.93  30.0  3
 BXI  Var_43    N2   C3   C4   C6   -176.29  30.0  3
 BXI  Var_44    O    C4   C3   N2    -55.02  30.0  2
 BXI  Var_45    H4   C6   C4   C5     61.02  30.0  3
 BXI  Var_46    H5   C6   C4   C5   -178.90  30.0  3
 BXI  Var_47    H6   C6   C4   C5    -58.76  30.0  3
 BXI  Var_48    H27  C3   C4   C5    -57.65  30.0  3
 BXI  Var_49    H28  C3   C4   C5   -175.57  30.0  3
 BXI  Var_50    H1   C5   C4   C6    -62.04  30.0  3
 BXI  Var_51    H2   C5   C4   C6     57.14  30.0  3
 BXI  Var_52    H3   C5   C4   C6    177.48  30.0  3
 BXI  Var_53    H27  C3   C4   C6     63.14  30.0  3
 BXI  Var_54    H28  C3   C4   C6    -54.79  30.0  3
 BXI  Var_55    H1   C5   C4   C3     57.16  30.0  3
 BXI  Var_56    H2   C5   C4   C3    176.34  30.0  3
 BXI  Var_57    H3   C5   C4   C3    -63.32  30.0  3
 BXI  Var_58    H4   C6   C4   C3    -60.63  30.0  3
 BXI  Var_59    H5   C6   C4   C3     59.45  30.0  3
 BXI  Var_60    H6   C6   C4   C3    179.58  30.0  3
 BXI  Var_61    H1   C5   C4   O     177.30  30.0  3
 BXI  Var_62    H2   C5   C4   O     -63.51  30.0  3
 BXI  Var_63    H3   C5   C4   O      56.82  30.0  3
 BXI  Var_64    H4   C6   C4   O     178.77  30.0  3
 BXI  Var_65    H5   C6   C4   O     -61.15  30.0  3
 BXI  Var_66    H6   C6   C4   O      58.98  30.0  3
 BXI  Var_67    H27  C3   C4   O    -175.59  30.0  3
 BXI  Var_68    H28  C3   C4   O      66.48  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 BXI  chir_01  C13  C14  C20  C12  positiv
 BXI  chir_02  C16  N4   C18  C17  positiv

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
 BXI  plan-1  N1   0.020
 BXI  plan-1  C7   0.020
 BXI  plan-1  N    0.020
 BXI  plan-1  C1   0.020
 BXI  plan-1  CL   0.020
 BXI  plan-1  N2   0.020
 BXI  plan-1  C2   0.020
 BXI  plan-1  C3   0.020
 BXI  plan-1  H26  0.020
 BXI  plan-2  N3   0.020
 BXI  plan-2  C8   0.020
 BXI  plan-2  C10  0.020
 BXI  plan-2  C13  0.020
 BXI  plan-2  C21  0.020
 BXI  plan-2  C22  0.020
 BXI  plan-2  C11  0.020
 BXI  plan-2  C12  0.020
 BXI  plan-2  C9   0.020
 BXI  plan-2  N5   0.020
 BXI  plan-2  C    0.020
 BXI  plan-2  N    0.020
 BXI  plan-2  H7   0.020
 BXI  plan-2  H8   0.020
 BXI  plan-2  H16  0.020
 BXI  plan-2  CL1  0.020

