# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun 27 12:16:55 2020
#   Inital geometry file: a 211 line input string
#   Ligand name: benzyl [(9S,12S,15S)-12-(2-amino-2-oxoethyl)-4-nitro-10,13-dioxo-15-(propylcarbamoyl)-2-oxa-11,14-diazatricyclo[15.2.2.1~3,7~]docosa-1(19),3(22),4,6,17,20-hexaen-9-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCNC(=O)[C@@H]1Cc2ccc(Oc3cc(C[C@H](NC(=O)OCc4ccccc4)C(=O)N[C@@H](CC(N)=O)C(=O)N1)ccc3[N+]([O-])=O)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
 BIQ  BIQ  'benzyl [(9S,12S,15S)-12-(2-amino-2-oxoethyl)-4-nitro-10,13-dioxo-15-(propylcarbamoyl)-2-oxa-11,14-diazatricyclo[15.2.2.1~3,7~]docosa-1(19),3(22),4,6,17,20-hexaen-9-yl]carbamate'  ligand  84  48  .  2021-08-06  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_BIQ
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
 BIQ  C1    C  CR16   0  -0.288   -8.1440   1.3739   0.5175
 BIQ  C2    C  CR6    0   0.080   -6.9500   2.0737   0.3688
 BIQ  C3    C  CH2    0  -0.246   -5.7107   1.6125   1.0720
 BIQ  O4    O  O2     0  -0.475   -5.0706   0.6665   0.2047
 BIQ  C5    C  C      0   0.773   -3.9339   0.1240   0.6396
 BIQ  N6    N  NH1    0  -0.659   -3.4500  -0.7609  -0.2579
 BIQ  C7    C  CH1    0  -0.213   -2.1690  -1.4115  -0.0812
 BIQ  C8    C  C      0   0.594   -1.1018  -0.4985  -0.7028
 BIQ  O9    O  O      0  -0.480   -0.7697  -0.6047  -1.8714
 BIQ  N10   N  NH1    0  -0.624   -0.6511   0.4552   0.1267
 BIQ  C11   C  CH1    0  -0.234    0.1805   1.5539  -0.2898
 BIQ  C12   C  CH2    0  -0.579   -0.4877   2.8864   0.0428
 BIQ  C13   C  C      0   0.545   -1.7874   3.0695  -0.7188
 BIQ  N14   N  NH2    0  -0.814   -2.7245   3.7752  -0.0686
 BIQ  O15   O  O      0  -0.479   -1.9423   2.6285  -1.8459
 BIQ  C16   C  C      0   0.591    1.5317   1.4846   0.4178
 BIQ  O17   O  O      0  -0.482    1.6154   1.1174   1.5775
 BIQ  N18   N  NH1    0  -0.624    2.5675   1.9022  -0.3258
 BIQ  C19   C  CH1    0  -0.229    3.9257   1.9449   0.1435
 BIQ  C20   C  C      0   0.566    4.4931   3.3532  -0.0211
 BIQ  O21   O  O      0  -0.491    4.1177   4.0919  -0.9199
 BIQ  N22   N  NH1    0  -0.639    5.4576   3.6752   0.8455
 BIQ  C23   C  CH2    0  -0.232    6.2028   4.9170   0.7734
 BIQ  C24   C  CH2    0  -0.478    7.2575   4.9743   1.8660
 BIQ  C25   C  CH3    0  -0.664    8.0814   6.2506   1.7820
 BIQ  C26   C  CH2    0  -0.513    4.8190   0.9567  -0.6313
 BIQ  C27   C  C      0   0.144    4.2228  -0.4214  -0.6914
 BIQ  C28   C  C1     0  -0.321    3.9330  -1.0197  -1.9115
 BIQ  C29   C  C1     0  -0.295    3.3560  -2.2821  -1.9786
 BIQ  C30   C  C      0   0.304    3.0595  -2.9488  -0.8043
 BIQ  O31   O  O2     0  -0.513    2.4932  -4.2053  -0.8721
 BIQ  C32   C  CR6    0   0.407    1.2553  -4.3328  -0.3348
 BIQ  C33   C  CR16   0  -0.375    0.2131  -3.5209  -0.7612
 BIQ  C34   C  CR6    0   0.150   -1.0748  -3.6842  -0.2663
 BIQ  C35   C  CR16   0  -0.330   -1.3154  -4.6967   0.6633
 BIQ  C36   C  CR16   0  -0.251   -0.2979  -5.5346   1.0729
 BIQ  C37   C  CR6    0   0.142    0.9893  -5.3389   0.5908
 BIQ  N38   N  N      1   0.339    2.0422  -6.2046   1.0857
 BIQ  O39   O  O      0  -0.377    1.7596  -7.3630   1.2869
 BIQ  O40   O  O     -1  -0.366    3.1299  -5.7243   1.2935
 BIQ  C41   C  CH2    0  -0.532   -2.2037  -2.8008  -0.7196
 BIQ  C42   C  C1     0  -0.287    3.3447  -2.3783   0.4287
 BIQ  C43   C  C1     0  -0.276    3.9272  -1.1242   0.4753
 BIQ  O44   O  O      0  -0.514   -3.4189   0.3806   1.7089
 BIQ  C45   C  CR16   0  -0.293   -6.9182   3.1862  -0.4663
 BIQ  C46   C  CR16   0  -0.242   -8.0598   3.5961  -1.1411
 BIQ  C47   C  CR16   0  -0.261   -9.2468   2.8914  -0.9876
 BIQ  C48   C  CR16   0  -0.241   -9.2879   1.7797  -0.1556
 BIQ  H1    H  HCR6   0   0.256   -8.1818   0.5082   1.1683
 BIQ  H31   H  HCH2   0   0.253   -5.9583   1.1389   2.0239
 BIQ  H32   H  HCH2   0   0.245   -5.0371   2.4481   1.2721
 BIQ  HN6   H  HNH1   0   0.409   -3.8880  -0.8202  -1.1652
 BIQ  H7    H  HCH1   0   0.292   -1.9932  -1.5200   0.9906
 BIQ  HN10  H  HNH1   0   0.402   -0.9736   0.4536   1.0828
 BIQ  H11   H  HCH1   0   0.290    0.3133   1.4794  -1.3685
 BIQ  H121  H  HCH2   0   0.275   -0.6451   2.9753   1.1204
 BIQ  H122  H  HCH2   0   0.298    0.1776   3.7085  -0.2390
 BIQ  H141  H  HNH2   0   0.410   -2.5618   4.1588   0.8464
 BIQ  H142  H  HNH2   0   0.406   -3.5685   4.0538  -0.5415
 BIQ  HN18  H  HNH1   0   0.402    2.4018   2.1762  -1.2818
 BIQ  H19   H  HCH1   0   0.289    3.9167   1.6706   1.1992
 BIQ  HN22  H  HNH1   0   0.406    5.6954   3.0207   1.5742
 BIQ  H231  H  HCH2   0   0.234    5.5209   5.7661   0.8710
 BIQ  H232  H  HCH2   0   0.233    6.6797   5.0029  -0.2072
 BIQ  H241  H  HCH2   0   0.233    7.9149   4.1044   1.7821
 BIQ  H242  H  HCH2   0   0.234    6.7725   4.9097   2.8440
 BIQ  H251  H  HCH3   0   0.224    8.6084   6.3176   0.8288
 BIQ  H252  H  HCH3   0   0.224    7.4519   7.1371   1.8751
 BIQ  H253  H  HCH3   0   0.236    8.8261   6.2890   2.5763
 BIQ  H261  H  HCH2   0   0.264    4.9784   1.3323  -1.6456
 BIQ  H262  H  HCH2   0   0.272    5.7999   0.9292  -0.1505
 BIQ  H28   H  H      0   0.256    4.1500  -0.4925  -2.8324
 BIQ  H29   H  H      0   0.271    3.1304  -2.7338  -2.9361
 BIQ  H33   H  HCR6   0   0.288    0.4122  -2.7679  -1.5128
 BIQ  H35   H  HCR6   0   0.272   -2.3118  -4.8427   1.0591
 BIQ  H36   H  HCR6   0   0.298   -0.4984  -6.3202   1.7879
 BIQ  H411  H  HCH2   0   0.275   -2.1988  -2.7067  -1.8073
 BIQ  H412  H  HCH2   0   0.281   -3.1498  -3.2654  -0.4408
 BIQ  H42   H  H      0   0.268    3.1262  -2.9108   1.3452
 BIQ  H43   H  H      0   0.256    4.1510  -0.6902   1.4417
 BIQ  H45   H  HCR6   0   0.253   -5.9961   3.7426  -0.5870
 BIQ  H46   H  HCR6   0   0.260   -8.0230   4.4653  -1.7846
 BIQ  H47   H  HCR6   0   0.260  -10.1381   3.2092  -1.5130
 BIQ  H48   H  HCR6   0   0.259  -10.2115   1.2299  -0.0293

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
 BIQ  C1   C2    aromatic  1.392  0.020  1.392
 BIQ  C1   C48   aromatic  1.388  0.020  1.388
 BIQ  C1   H1    single    0.930  0.020  1.080
 BIQ  C2   C3    single    1.498  0.020  1.498
 BIQ  C2   C45   aromatic  1.391  0.020  1.391
 BIQ  C3   O4    single    1.434  0.020  1.434
 BIQ  C3   H31   single    0.970  0.020  1.090
 BIQ  C3   H32   single    0.970  0.020  1.090
 BIQ  O4   C5    single    1.332  0.020  1.332
 BIQ  C5   N6    single    1.350  0.020  1.350
 BIQ  C5   O44   double    1.214  0.020  1.214
 BIQ  N6   C7    single    1.448  0.020  1.448
 BIQ  N6   HN6   single    0.860  0.020  1.020
 BIQ  C7   C8    single    1.536  0.020  1.536
 BIQ  C7   C41   single    1.529  0.020  1.529
 BIQ  C7   H7    single    0.970  0.020  1.090
 BIQ  C8   O9    double    1.220  0.020  1.220
 BIQ  C8   N10   single    1.342  0.020  1.342
 BIQ  N10  C11   single    1.440  0.020  1.440
 BIQ  N10  HN10  single    0.860  0.020  1.020
 BIQ  C11  C12   single    1.527  0.020  1.527
 BIQ  C11  C16   single    1.527  0.020  1.527
 BIQ  C11  H11   single    0.970  0.020  1.090
 BIQ  C12  C13   single    1.518  0.020  1.518
 BIQ  C12  H121  single    0.970  0.020  1.090
 BIQ  C12  H122  single    0.970  0.020  1.090
 BIQ  C13  N14   single    1.341  0.020  1.341
 BIQ  C13  O15   double    1.220  0.020  1.220
 BIQ  N14  H141  single    0.860  0.020  1.020
 BIQ  N14  H142  single    0.860  0.020  1.020
 BIQ  C16  O17   double    1.219  0.020  1.219
 BIQ  C16  N18   single    1.342  0.020  1.342
 BIQ  N18  C19   single    1.438  0.020  1.438
 BIQ  N18  HN18  single    0.860  0.020  1.020
 BIQ  C19  C20   single    1.527  0.020  1.527
 BIQ  C19  C26   single    1.541  0.020  1.541
 BIQ  C19  H19   single    0.970  0.020  1.090
 BIQ  C20  O21   double    1.222  0.020  1.222
 BIQ  C20  N22   single    1.336  0.020  1.336
 BIQ  N22  C23   single    1.450  0.020  1.450
 BIQ  N22  HN22  single    0.860  0.020  1.020
 BIQ  C23  C24   single    1.520  0.020  1.520
 BIQ  C23  H231  single    0.970  0.020  1.090
 BIQ  C23  H232  single    0.970  0.020  1.090
 BIQ  C24  C25   single    1.521  0.020  1.521
 BIQ  C24  H241  single    0.970  0.020  1.090
 BIQ  C24  H242  single    0.970  0.020  1.090
 BIQ  C25  H251  single    0.970  0.020  1.090
 BIQ  C25  H252  single    0.970  0.020  1.090
 BIQ  C25  H253  single    0.970  0.020  1.090
 BIQ  C26  C27   single    1.503  0.020  1.503
 BIQ  C26  H261  single    0.970  0.020  1.090
 BIQ  C26  H262  single    0.970  0.020  1.090
 BIQ  C27  C28   aromatic  1.389  0.020  1.389
 BIQ  C27  C43   aromatic  1.394  0.020  1.394
 BIQ  C28  C29   aromatic  1.390  0.020  1.390
 BIQ  C28  H28   single    0.930  0.020  1.080
 BIQ  C29  C30   aromatic  1.383  0.020  1.383
 BIQ  C29  H29   single    0.930  0.020  1.080
 BIQ  C30  O31   single    1.380  0.020  1.380
 BIQ  C30  C42   aromatic  1.388  0.020  1.388
 BIQ  O31  C32   single    1.355  0.020  1.355
 BIQ  C32  C33   aromatic  1.388  0.020  1.388
 BIQ  C32  C37   single    1.393  0.020  1.393
 BIQ  C33  C34   aromatic  1.389  0.020  1.389
 BIQ  C33  H33   single    0.930  0.020  1.080
 BIQ  C34  C35   single    1.395  0.020  1.395
 BIQ  C34  C41   single    1.503  0.020  1.503
 BIQ  C35  C36   aromatic  1.380  0.020  1.380
 BIQ  C35  H35   single    0.930  0.020  1.080
 BIQ  C36  C37   aromatic  1.388  0.020  1.388
 BIQ  C36  H36   single    0.930  0.020  1.080
 BIQ  C37  N38   single    1.450  0.020  1.450
 BIQ  N38  O39   double    1.209  0.020  1.209
 BIQ  N38  O40   single    1.207  0.020  1.207
 BIQ  C41  H411  single    0.970  0.020  1.090
 BIQ  C41  H412  single    0.970  0.020  1.090
 BIQ  C42  C43   aromatic  1.384  0.020  1.384
 BIQ  C42  H42   single    0.930  0.020  1.080
 BIQ  C43  H43   single    0.930  0.020  1.080
 BIQ  C45  C46   aromatic  1.388  0.020  1.388
 BIQ  C45  H45   single    0.930  0.020  1.080
 BIQ  C46  C47   aromatic  1.389  0.020  1.389
 BIQ  C46  H46   single    0.930  0.020  1.080
 BIQ  C47  C48   aromatic  1.389  0.020  1.389
 BIQ  C47  H47   single    0.930  0.020  1.080
 BIQ  C48  H48   single    0.930  0.020  1.080

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
 BIQ  H1    C1   C48   119.75  3.000
 BIQ  H1    C1   C2    119.71  3.000
 BIQ  C48   C1   C2    120.54  3.000
 BIQ  C45   C2   C3    120.61  3.000
 BIQ  C45   C2   C1    119.05  3.000
 BIQ  C3    C2   C1    120.32  3.000
 BIQ  H32   C3   H31   108.19  3.000
 BIQ  H32   C3   O4    109.90  3.000
 BIQ  H31   C3   O4    110.02  3.000
 BIQ  H32   C3   C2    111.15  3.000
 BIQ  H31   C3   C2    110.81  3.000
 BIQ  O4    C3   C2    106.77  3.000
 BIQ  C5    O4   C3    116.87  3.000
 BIQ  O44   C5   N6    124.89  3.000
 BIQ  O44   C5   O4    124.27  3.000
 BIQ  N6    C5   O4    110.83  3.000
 BIQ  HN6   N6   C7    117.87  3.000
 BIQ  HN6   N6   C5    118.72  3.000
 BIQ  C7    N6   C5    122.04  3.000
 BIQ  H7    C7   C41   108.86  3.000
 BIQ  H7    C7   C8    110.16  3.000
 BIQ  C41   C7   C8    112.76  3.000
 BIQ  H7    C7   N6    107.88  3.000
 BIQ  C41   C7   N6    109.71  3.000
 BIQ  C8    C7   N6    107.36  3.000
 BIQ  N10   C8   O9    124.25  3.000
 BIQ  N10   C8   C7    113.93  3.000
 BIQ  O9    C8   C7    121.69  3.000
 BIQ  HN10  N10  C11   117.38  3.000
 BIQ  HN10  N10  C8    118.51  3.000
 BIQ  C11   N10  C8    123.89  3.000
 BIQ  H11   C11  C16   110.36  3.000
 BIQ  H11   C11  C12   109.19  3.000
 BIQ  C16   C11  C12   109.02  3.000
 BIQ  H11   C11  N10   107.74  3.000
 BIQ  C16   C11  N10   110.03  3.000
 BIQ  C12   C11  N10   110.50  3.000
 BIQ  H122  C12  H121  106.28  3.000
 BIQ  H122  C12  C13   107.50  3.000
 BIQ  H121  C12  C13   111.21  3.000
 BIQ  H122  C12  C11   109.47  3.000
 BIQ  H121  C12  C11   110.42  3.000
 BIQ  C13   C12  C11   111.76  3.000
 BIQ  O15   C13  N14   123.32  3.000
 BIQ  O15   C13  C12   121.92  3.000
 BIQ  N14   C13  C12   114.74  3.000
 BIQ  H142  N14  H141  117.23  3.000
 BIQ  H142  N14  C13   120.24  3.000
 BIQ  H141  N14  C13   121.93  3.000
 BIQ  N18   C16  O17   124.61  3.000
 BIQ  N18   C16  C11   114.34  3.000
 BIQ  O17   C16  C11   121.01  3.000
 BIQ  HN18  N18  C19   117.18  3.000
 BIQ  HN18  N18  C16   118.90  3.000
 BIQ  C19   N18  C16   123.89  3.000
 BIQ  H19   C19  C26   109.28  3.000
 BIQ  H19   C19  C20   109.83  3.000
 BIQ  C26   C19  C20   108.77  3.000
 BIQ  H19   C19  N18   107.50  3.000
 BIQ  C26   C19  N18   111.38  3.000
 BIQ  C20   C19  N18   110.07  3.000
 BIQ  N22   C20  O21   123.58  3.000
 BIQ  N22   C20  C19   114.87  3.000
 BIQ  O21   C20  C19   121.49  3.000
 BIQ  HN22  N22  C23   118.08  3.000
 BIQ  HN22  N22  C20   118.87  3.000
 BIQ  C23   N22  C20   123.03  3.000
 BIQ  H232  C23  H231  106.92  3.000
 BIQ  H232  C23  C24   109.81  3.000
 BIQ  H231  C23  C24   109.84  3.000
 BIQ  H232  C23  N22   109.63  3.000
 BIQ  H231  C23  N22   109.88  3.000
 BIQ  C24   C23  N22   110.68  3.000
 BIQ  H242  C24  H241  106.75  3.000
 BIQ  H242  C24  C25   109.82  3.000
 BIQ  H241  C24  C25   109.73  3.000
 BIQ  H242  C24  C23   109.44  3.000
 BIQ  H241  C24  C23   109.39  3.000
 BIQ  C25   C24  C23   111.58  3.000
 BIQ  H253  C25  H252  107.67  3.000
 BIQ  H253  C25  H251  107.73  3.000
 BIQ  H252  C25  H251  107.65  3.000
 BIQ  H253  C25  C24   111.07  3.000
 BIQ  H252  C25  C24   111.37  3.000
 BIQ  H251  C25  C24   111.18  3.000
 BIQ  H262  C26  H261  106.62  3.000
 BIQ  H262  C26  C27   110.53  3.000
 BIQ  H261  C26  C27   109.62  3.000
 BIQ  H262  C26  C19   108.38  3.000
 BIQ  H261  C26  C19   109.31  3.000
 BIQ  C27   C26  C19   112.22  3.000
 BIQ  C43   C27  C28   118.28  3.000
 BIQ  C43   C27  C26   120.87  3.000
 BIQ  C28   C27  C26   120.85  3.000
 BIQ  H28   C28  C29   118.97  3.000
 BIQ  H28   C28  C27   119.69  3.000
 BIQ  C29   C28  C27   121.34  3.000
 BIQ  H29   C29  C30   120.35  3.000
 BIQ  H29   C29  C28   120.55  3.000
 BIQ  C30   C29  C28   119.09  3.000
 BIQ  C42   C30  O31   120.15  3.000
 BIQ  C42   C30  C29   120.80  3.000
 BIQ  O31   C30  C29   119.04  3.000
 BIQ  C32   O31  C30   116.16  3.000
 BIQ  C37   C32  C33   118.90  3.000
 BIQ  C37   C32  O31   120.38  3.000
 BIQ  C33   C32  O31   120.59  3.000
 BIQ  H33   C33  C34   119.98  3.000
 BIQ  H33   C33  C32   118.82  3.000
 BIQ  C34   C33  C32   121.18  3.000
 BIQ  C41   C34  C35   119.85  3.000
 BIQ  C41   C34  C33   121.30  3.000
 BIQ  C35   C34  C33   118.84  3.000
 BIQ  H35   C35  C36   119.23  3.000
 BIQ  H35   C35  C34   120.02  3.000
 BIQ  C36   C35  C34   120.74  3.000
 BIQ  H36   C36  C37   120.27  3.000
 BIQ  H36   C36  C35   120.05  3.000
 BIQ  C37   C36  C35   119.66  3.000
 BIQ  N38   C37  C36   118.07  3.000
 BIQ  N38   C37  C32   121.29  3.000
 BIQ  C36   C37  C32   120.64  3.000
 BIQ  O40   N38  O39   124.27  3.000
 BIQ  O40   N38  C37   118.39  3.000
 BIQ  O39   N38  C37   117.33  3.000
 BIQ  H412  C41  H411  107.18  3.000
 BIQ  H412  C41  C34   108.91  3.000
 BIQ  H411  C41  C34   110.35  3.000
 BIQ  H412  C41  C7    107.46  3.000
 BIQ  H411  C41  C7    109.72  3.000
 BIQ  C34   C41  C7    113.01  3.000
 BIQ  H42   C42  C43   120.16  3.000
 BIQ  H42   C42  C30   120.56  3.000
 BIQ  C43   C42  C30   119.27  3.000
 BIQ  H43   C43  C42   118.71  3.000
 BIQ  H43   C43  C27   120.08  3.000
 BIQ  C42   C43  C27   121.21  3.000
 BIQ  H45   C45  C46   119.61  3.000
 BIQ  H45   C45  C2    119.79  3.000
 BIQ  C46   C45  C2    120.61  3.000
 BIQ  H46   C46  C47   120.16  3.000
 BIQ  H46   C46  C45   119.89  3.000
 BIQ  C47   C46  C45   119.95  3.000
 BIQ  H47   C47  C48   120.09  3.000
 BIQ  H47   C47  C46   120.07  3.000
 BIQ  C48   C47  C46   119.84  3.000
 BIQ  H48   C48  C47   120.11  3.000
 BIQ  H48   C48  C1    119.88  3.000
 BIQ  C47   C48  C1    120.01  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
 BIQ  CONST_01  C46   C45  C2   C1      0.00   0.0  0
 BIQ  CONST_02  C46   C47  C48  C1      0.00   0.0  0
 BIQ  CONST_03  C47   C48  C1   C2      0.00   0.0  0
 BIQ  CONST_04  C47   C46  C45  C2      0.00   0.0  0
 BIQ  CONST_05  C30   C29  C28  C27     0.00   0.0  0
 BIQ  CONST_06  C30   C42  C43  C27     0.00   0.0  0
 BIQ  CONST_07  C42   C43  C27  C28     0.00   0.0  0
 BIQ  CONST_08  C42   C30  C29  C28     0.00   0.0  0
 BIQ  CONST_09  C43   C27  C28  C29     0.00   0.0  0
 BIQ  CONST_10  C43   C42  C30  C29     0.00   0.0  0
 BIQ  CONST_11  C35   C34  C33  C32     0.00   0.0  0
 BIQ  CONST_12  C35   C36  C37  C32     0.00   0.0  0
 BIQ  CONST_13  C36   C37  C32  C33     0.00   0.0  0
 BIQ  CONST_14  C36   C35  C34  C33     0.00   0.0  0
 BIQ  CONST_15  C37   C32  C33  C34     0.00   0.0  0
 BIQ  CONST_16  C37   C36  C35  C34     0.00   0.0  0
 BIQ  CONST_17  C48   C1   C2   C45     0.00   0.0  0
 BIQ  CONST_18  C48   C47  C46  C45     0.00   0.0  0
 BIQ  CONST_19  C11   N10  C8   C7    180.00   0.0  0
 BIQ  CONST_20  C19   N18  C16  C11   180.00   0.0  0
 BIQ  CONST_21  C48   C1   C2   C3    180.00   0.0  0
 BIQ  CONST_22  C46   C45  C2   C3    180.00   0.0  0
 BIQ  CONST_23  N38   C37  C32  O31     0.00   0.0  0
 BIQ  CONST_24  N38   C37  C32  C33   180.00   0.0  0
 BIQ  CONST_25  N38   C37  C36  C35   180.00   0.0  0
 BIQ  CONST_26  C11   N10  C8   O9      0.00   0.0  0
 BIQ  CONST_27  C19   N18  C16  O17     0.00   0.0  0
 BIQ  CONST_28  H45   C45  C2   C1    180.00   0.0  0
 BIQ  CONST_29  H47   C47  C48  C1    180.00   0.0  0
 BIQ  CONST_30  H48   C48  C1   C2    180.00   0.0  0
 BIQ  CONST_31  H46   C46  C45  C2    180.00   0.0  0
 BIQ  CONST_32  H28   C28  C27  C26     0.00   0.0  0
 BIQ  CONST_33  H43   C43  C27  C26     0.00   0.0  0
 BIQ  CONST_34  H29   C29  C28  C27   180.00   0.0  0
 BIQ  CONST_35  H42   C42  C43  C27   180.00   0.0  0
 BIQ  CONST_36  H33   C33  C32  O31     0.00   0.0  0
 BIQ  CONST_37  H36   C36  C37  C32   180.00   0.0  0
 BIQ  CONST_38  H35   C35  C34  C33   180.00   0.0  0
 BIQ  CONST_39  H1    C1   C2   C45   180.00   0.0  0
 BIQ  CONST_40  HN10  N10  C8   C7      0.00   0.0  0
 BIQ  CONST_41  HN18  N18  C16  C11     0.00   0.0  0
 BIQ  CONST_46  C23   N22  C20  C19   180.00   0.0  0
 BIQ  CONST_47  HN22  N22  C20  C19     0.00   0.0  0
 BIQ  CONST_48  C23   N22  C20  O21     0.00   0.0  0
 BIQ  CONST_49  H141  N14  C13  C12     0.00   0.0  0
 BIQ  CONST_50  H142  N14  C13  C12   180.00   0.0  0
 BIQ  Var_01    C33   C34  C41  C7    -76.61  30.0  1
 BIQ  Var_02    C28   C27  C26  C19   120.45  30.0  1
 BIQ  Var_03    C33   C32  O31  C30    55.85  30.0  1
 BIQ  Var_04    C42   C30  O31  C32    63.42  30.0  1
 BIQ  Var_05    O4    C3   C2   C1     87.93  30.0  2
 BIQ  Var_06    C7    N6   C5   O4    174.86  30.0  2
 BIQ  Var_07    N14   C13  C12  C11   147.98  30.0  3
 BIQ  Var_08    N6    C5   O4   C3    178.97  30.0  3
 BIQ  Var_09    C24   C23  N22  C20  -178.21  30.0  3
 BIQ  Var_10    C25   C24  C23  N22   178.20  30.0  3
 BIQ  Var_11    H251  C25  C24  C23   -60.77  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
 BIQ  chir_01  C7   N6   C8   C41  positiv
 BIQ  chir_02  C11  N10  C12  C16  negativ
 BIQ  chir_03  C19  N18  C20  C26  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
 BIQ  plan-1  C26   0.020
 BIQ  plan-1  C27   0.020
 BIQ  plan-1  C28   0.020
 BIQ  plan-1  C29   0.020
 BIQ  plan-1  C30   0.020
 BIQ  plan-1  O31   0.020
 BIQ  plan-1  C42   0.020
 BIQ  plan-1  C43   0.020
 BIQ  plan-1  H28   0.020
 BIQ  plan-1  H29   0.020
 BIQ  plan-1  H42   0.020
 BIQ  plan-1  H43   0.020
 BIQ  plan-2  O4    0.020
 BIQ  plan-2  C5    0.020
 BIQ  plan-2  N6    0.020
 BIQ  plan-2  O44   0.020
 BIQ  plan-3  O31   0.020
 BIQ  plan-3  C32   0.020
 BIQ  plan-3  C33   0.020
 BIQ  plan-3  C34   0.020
 BIQ  plan-3  C35   0.020
 BIQ  plan-3  C36   0.020
 BIQ  plan-3  C37   0.020
 BIQ  plan-3  N38   0.020
 BIQ  plan-3  C41   0.020
 BIQ  plan-3  H33   0.020
 BIQ  plan-3  H35   0.020
 BIQ  plan-3  H36   0.020
 BIQ  plan-4  C1    0.020
 BIQ  plan-4  C2    0.020
 BIQ  plan-4  C3    0.020
 BIQ  plan-4  C45   0.020
 BIQ  plan-4  C46   0.020
 BIQ  plan-4  C47   0.020
 BIQ  plan-4  C48   0.020
 BIQ  plan-4  H1    0.020
 BIQ  plan-4  H45   0.020
 BIQ  plan-4  H46   0.020
 BIQ  plan-4  H47   0.020
 BIQ  plan-4  H48   0.020
 BIQ  plan-5  C7    0.020
 BIQ  plan-5  C8    0.020
 BIQ  plan-5  O9    0.020
 BIQ  plan-5  N10   0.020
 BIQ  plan-5  C11   0.020
 BIQ  plan-5  HN10  0.020
 BIQ  plan-6  C12   0.020
 BIQ  plan-6  C13   0.020
 BIQ  plan-6  N14   0.020
 BIQ  plan-6  O15   0.020
 BIQ  plan-6  H141  0.020
 BIQ  plan-6  H142  0.020
 BIQ  plan-7  C11   0.020
 BIQ  plan-7  C16   0.020
 BIQ  plan-7  O17   0.020
 BIQ  plan-7  N18   0.020
 BIQ  plan-7  C19   0.020
 BIQ  plan-7  HN18  0.020
 BIQ  plan-8  C19   0.020
 BIQ  plan-8  C20   0.020
 BIQ  plan-8  O21   0.020
 BIQ  plan-8  N22   0.020
 BIQ  plan-8  C23   0.020
 BIQ  plan-8  HN22  0.020
 BIQ  plan-9  C37   0.020
 BIQ  plan-9  N38   0.020
 BIQ  plan-9  O39   0.020
 BIQ  plan-9  O40   0.020

