# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 09:02:04 2022
#   Inital geometry file: a 194 line input string
#   Ligand name: (5R,6R)-1,5-dibenzyl-6-hydroxy-2,4-bis(4-hydroxy-3-methoxybenzyl)-1,2,4-triazepan-3-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(CN2[C@H](Cc3ccccc3)[C@H](O)CN(Cc4ccccc4)N(Cc5ccc(O)c(OC)c5)C2=O)ccc1O
#
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
 A88  A88  (5R,6R)-1,5-dibenzyl-6-hydroxy-2,4-bis(4-hydroxy-3-methoxybenzyl)-1,2,4-triazepan-3-one  ligand  80  43  .  2022-03-11  2022-03-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A88
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
 A88  N1    N  NT    0  -0.304   0.1590   0.8962   0.7798
 A88  N2    N  NT    0  -0.361   1.5242   0.6822   0.8276
 A88  C3    C  C     0   0.742   2.1031  -0.1221  -0.1240
 A88  O3    O  O     0  -0.537   3.3145  -0.0671  -0.3186
 A88  N4    N  NT    0  -0.488   1.2961  -0.9675  -0.8338
 A88  C5    C  CH1   0  -0.080   0.0237  -1.5560  -0.3942
 A88  C6    C  CH1   0   0.008  -0.1854  -1.4520   1.1228
 A88  O6    O  OH1   0  -0.654  -1.1330  -2.4237   1.4969
 A88  C7    C  CH2   0  -0.313  -0.6257  -0.0546   1.5326
 A88  C8    C  CH2   0  -0.375  -0.2249   2.2899   0.9164
 A88  C9    C  CR6   0   0.104  -1.5738   2.5367   0.2933
 A88  C10   C  CR16  0  -0.295  -2.7075   2.7000   1.0812
 A88  C11   C  CR16  0  -0.245  -3.9552   2.8947   0.4997
 A88  C12   C  CR16  0  -0.261  -4.0786   2.9334  -0.8816
 A88  C13   C  CR16  0  -0.248  -2.9498   2.7784  -1.6786
 A88  C14   C  CR16  0  -0.279  -1.7091   2.5798  -1.0927
 A88  C15   C  CH2   0  -0.552  -1.1376  -1.0493  -1.2641
 A88  C16   C  CR6   0   0.196  -2.4651  -1.7148  -1.0332
 A88  C17   C  CR16  0  -0.327  -3.5540  -0.9840  -0.5673
 A88  C18   C  CR16  0  -0.247  -4.7928  -1.5850  -0.3814
 A88  C19   C  CR16  0  -0.277  -4.9620  -2.9331  -0.6641
 A88  C20   C  CR16  0  -0.243  -3.8852  -3.6706  -1.1439
 A88  C21   C  CR16  0  -0.309  -2.6521  -3.0637  -1.3297
 A88  C22   C  CH2   0  -0.396   1.8381  -1.5183  -2.0670
 A88  C23   C  CR6   0   0.119   1.4812  -0.7309  -3.3061
 A88  C24   C  CR16  0  -0.426   1.6310   0.6576  -3.3362
 A88  C25   C  CR6   0   0.325   1.3175   1.3792  -4.4746
 A88  C26   C  CR6   0   0.268   0.8499   0.7157  -5.6225
 A88  C27   C  CR16  0  -0.335   0.7096  -0.6589  -5.5937
 A88  C28   C  CR16  0  -0.325   1.0212  -1.3760  -4.4416
 A88  O29   O  OH1   0  -0.633   0.5371   1.3929  -6.7473
 A88  O30   O  O2    0  -0.489   1.4244   2.7209  -4.6024
 A88  C31   C  CH3   0  -0.435   1.8635   3.4765  -3.4933
 A88  C32   C  CH2   0  -0.420   2.3196   1.1341   1.9674
 A88  C33   C  CR6   0   0.130   2.3731   0.1462   3.1060
 A88  C34   C  CR16  0  -0.315   3.1920  -0.9719   3.0411
 A88  C35   C  CR16  0  -0.333   3.1969  -1.9055   4.0711
 A88  C36   C  CR6   0   0.273   2.3863  -1.7348   5.1799
 A88  C37   C  CR6   0   0.306   1.5646  -0.5989   5.2615
 A88  C38   C  CR16  0  -0.432   1.5692   0.3281   4.2320
 A88  O39   O  OH1   0  -0.632   2.4056  -2.6592   6.1620
 A88  O40   O  O2    0  -0.488   0.8190  -0.5179   6.3852
 A88  C41   C  CH3   0  -0.432  -0.0228   0.6039   6.5579
 A88  H5    H  HCH1  0   0.255   0.1364  -2.6311  -0.5778
 A88  H6    H  HCH1  0   0.234   0.7792  -1.6844   1.5953
 A88  HO6   H  HOH1  0   0.452  -1.1165  -2.4991   2.4560
 A88  H71   H  HCH2  0   0.260  -1.6737   0.0834   1.2610
 A88  H72   H  HCH2  0   0.231  -0.5589   0.0762   2.6225
 A88  H81   H  HCH2  0   0.228  -0.2454   2.6199   1.9661
 A88  H82   H  HCH2  0   0.268   0.5307   2.8904   0.4055
 A88  H10   H  HCR6  0   0.253  -2.6158   2.6718   2.1610
 A88  H11   H  HCR6  0   0.257  -4.8285   3.0155   1.1276
 A88  H12   H  HCR6  0   0.257  -5.0485   3.0858  -1.3371
 A88  H13   H  HCR6  0   0.256  -3.0375   2.8104  -2.7569
 A88  H14   H  HCR6  0   0.244  -0.8339   2.4538  -1.7201
 A88  H151  H  HCH2  0   0.284  -1.2301   0.0275  -1.1407
 A88  H152  H  HCH2  0   0.264  -0.8541  -1.2095  -2.3070
 A88  H17   H  HCR6  0   0.249  -3.4345   0.0733  -0.3556
 A88  H18   H  HCR6  0   0.246  -5.6277  -0.9979  -0.0193
 A88  H19   H  HCR6  0   0.249  -5.9260  -3.4046  -0.5209
 A88  H20   H  HCR6  0   0.249  -4.0107  -4.7200  -1.3792
 A88  H21   H  HCR6  0   0.238  -1.8246  -3.6485  -1.7164
 A88  H221  H  HCH2  0   0.258   1.4741  -2.5413  -2.1789
 A88  H222  H  HCH2  0   0.276   2.9215  -1.5927  -1.9771
 A88  H24   H  HCR6  0   0.270   2.0081   1.1714  -2.4624
 A88  H27   H  HCR6  0   0.263   0.3445  -1.1710  -6.4754
 A88  H28   H  HCR6  0   0.250   0.8907  -2.4515  -4.4381
 A88  HO9   H  HOH1  0   0.471   0.6755   2.3386  -6.6161
 A88  H311  H  HCH3  0   0.267   1.8691   4.5168  -3.8074
 A88  H312  H  HCH3  0   0.220   1.1888   3.3726  -2.6384
 A88  H313  H  HCH3  0   0.234   2.8724   3.1957  -3.1810
 A88  H321  H  HCH2  0   0.276   3.3228   1.3545   1.6085
 A88  H322  H  HCH2  0   0.272   1.9070   2.0815   2.3150
 A88  H34   H  HCR6  0   0.250   3.8389  -1.1244   2.1866
 A88  H35   H  HCR6  0   0.263   3.8397  -2.7757   4.0188
 A88  H38   H  HCR6  0   0.277   0.9385   1.2079   4.2839
 A88  HO3   H  HOH1  0   0.472   1.8204  -2.3930   6.8814
 A88  H411  H  HCH3  0   0.264  -0.5231   0.4734   7.5140
 A88  H412  H  HCH3  0   0.232   0.5456   1.5369   6.5805
 A88  H413  H  HCH3  0   0.228  -0.7784   0.6692   5.7705

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
 A88  N1   N2    single    1.383  0.020  1.383
 A88  N1   C7    single    1.444  0.020  1.444
 A88  N1   C8    single    1.452  0.020  1.452
 A88  N2   C3    single    1.374  0.020  1.374
 A88  N2   C32   single    1.462  0.020  1.462
 A88  C3   O3    double    1.228  0.020  1.228
 A88  C3   N4    single    1.367  0.020  1.367
 A88  N4   C5    single    1.469  0.020  1.469
 A88  N4   C22   single    1.455  0.020  1.455
 A88  C5   C6    single    1.535  0.020  1.535
 A88  C5   C15   single    1.537  0.020  1.537
 A88  C5   H5    single    0.970  0.020  1.090
 A88  C6   O6    single    1.408  0.020  1.408
 A88  C6   C7    single    1.521  0.020  1.521
 A88  C6   H6    single    0.970  0.020  1.090
 A88  O6   HO6   single    0.850  0.020  0.980
 A88  C7   H71   single    0.970  0.020  1.090
 A88  C7   H72   single    0.970  0.020  1.090
 A88  C8   C9    single    1.506  0.020  1.506
 A88  C8   H81   single    0.970  0.020  1.090
 A88  C8   H82   single    0.970  0.020  1.090
 A88  C9   C10   aromatic  1.390  0.020  1.390
 A88  C9   C14   aromatic  1.393  0.020  1.393
 A88  C10  C11   aromatic  1.390  0.020  1.390
 A88  C10  H10   single    0.930  0.020  1.080
 A88  C11  C12   aromatic  1.387  0.020  1.387
 A88  C11  H11   single    0.930  0.020  1.080
 A88  C12  C13   aromatic  1.390  0.020  1.390
 A88  C12  H12   single    0.930  0.020  1.080
 A88  C13  C14   aromatic  1.386  0.020  1.386
 A88  C13  H13   single    0.930  0.020  1.080
 A88  C14  H14   single    0.930  0.020  1.080
 A88  C15  C16   single    1.503  0.020  1.503
 A88  C15  H151  single    0.970  0.020  1.090
 A88  C15  H152  single    0.970  0.020  1.090
 A88  C16  C17   aromatic  1.392  0.020  1.392
 A88  C16  C21   aromatic  1.394  0.020  1.394
 A88  C17  C18   aromatic  1.389  0.020  1.389
 A88  C17  H17   single    0.930  0.020  1.080
 A88  C18  C19   aromatic  1.388  0.020  1.388
 A88  C18  H18   single    0.930  0.020  1.080
 A88  C19  C20   aromatic  1.390  0.020  1.390
 A88  C19  H19   single    0.930  0.020  1.080
 A88  C20  C21   aromatic  1.387  0.020  1.387
 A88  C20  H20   single    0.930  0.020  1.080
 A88  C21  H21   single    0.930  0.020  1.080
 A88  C22  C23   single    1.511  0.020  1.511
 A88  C22  H221  single    0.970  0.020  1.090
 A88  C22  H222  single    0.970  0.020  1.090
 A88  C23  C24   aromatic  1.397  0.020  1.397
 A88  C23  C28   aromatic  1.385  0.020  1.385
 A88  C24  C25   aromatic  1.384  0.020  1.384
 A88  C24  H24   single    0.930  0.020  1.080
 A88  C25  C26   aromatic  1.406  0.020  1.406
 A88  C25  O30   single    1.352  0.020  1.352
 A88  C26  C27   aromatic  1.382  0.020  1.382
 A88  C26  O29   single    1.350  0.020  1.350
 A88  C27  C28   aromatic  1.392  0.020  1.392
 A88  C27  H27   single    0.930  0.020  1.080
 A88  C28  H28   single    0.930  0.020  1.080
 A88  O29  HO9   single    0.850  0.020  0.980
 A88  O30  C31   single    1.412  0.020  1.412
 A88  C31  H311  single    0.970  0.020  1.090
 A88  C31  H312  single    0.970  0.020  1.090
 A88  C31  H313  single    0.970  0.020  1.090
 A88  C32  C33   single    1.508  0.020  1.508
 A88  C32  H321  single    0.970  0.020  1.090
 A88  C32  H322  single    0.970  0.020  1.090
 A88  C33  C34   aromatic  1.387  0.020  1.387
 A88  C33  C38   aromatic  1.395  0.020  1.395
 A88  C34  C35   aromatic  1.390  0.020  1.390
 A88  C34  H34   single    0.930  0.020  1.080
 A88  C35  C36   aromatic  1.384  0.020  1.384
 A88  C35  H35   single    0.930  0.020  1.080
 A88  C36  C37   aromatic  1.404  0.020  1.404
 A88  C36  O39   single    1.349  0.020  1.349
 A88  C37  C38   aromatic  1.385  0.020  1.385
 A88  C37  O40   single    1.351  0.020  1.351
 A88  C38  H38   single    0.930  0.020  1.080
 A88  O39  HO3   single    0.850  0.020  0.980
 A88  O40  C41   single    1.413  0.020  1.413
 A88  C41  H411  single    0.970  0.020  1.090
 A88  C41  H412  single    0.970  0.020  1.090
 A88  C41  H413  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
 A88  C8    N1   C7    116.05  3.000
 A88  C8    N1   N2    113.98  3.000
 A88  C7    N1   N2    114.61  3.000
 A88  C32   N2   C3    119.46  3.000
 A88  C32   N2   N1    121.09  3.000
 A88  C3    N2   N1    118.86  3.000
 A88  N4    C3   O3    121.84  3.000
 A88  N4    C3   N2    118.21  3.000
 A88  O3    C3   N2    119.94  3.000
 A88  C22   N4   C5    115.12  3.000
 A88  C22   N4   C3    117.00  3.000
 A88  C5    N4   C3    127.12  3.000
 A88  H5    C5   C15   107.83  3.000
 A88  H5    C5   C6    104.24  3.000
 A88  C15   C5   C6    115.73  3.000
 A88  H5    C5   N4    104.69  3.000
 A88  C15   C5   N4    110.67  3.000
 A88  C6    C5   N4    112.74  3.000
 A88  H6    C6   C7    109.42  3.000
 A88  H6    C6   O6    109.31  3.000
 A88  C7    C6   O6    111.56  3.000
 A88  H6    C6   C5    106.92  3.000
 A88  C7    C6   C5    111.59  3.000
 A88  O6    C6   C5    107.91  3.000
 A88  HO6   O6   C6    107.90  3.000
 A88  H72   C7   H71   106.85  3.000
 A88  H72   C7   C6    111.02  3.000
 A88  H71   C7   C6    109.09  3.000
 A88  H72   C7   N1    113.91  3.000
 A88  H71   C7   N1    107.98  3.000
 A88  C6    C7   N1    107.88  3.000
 A88  H82   C8   H81   107.12  3.000
 A88  H82   C8   C9    109.64  3.000
 A88  H81   C8   C9    109.19  3.000
 A88  H82   C8   N1    107.51  3.000
 A88  H81   C8   N1    112.48  3.000
 A88  C9    C8   N1    110.80  3.000
 A88  C14   C9   C10   118.75  3.000
 A88  C14   C9   C8    120.24  3.000
 A88  C10   C9   C8    121.00  3.000
 A88  H10   C10  C11   119.75  3.000
 A88  H10   C10  C9    119.50  3.000
 A88  C11   C10  C9    120.75  3.000
 A88  H11   C11  C12   120.18  3.000
 A88  H11   C11  C10   119.81  3.000
 A88  C12   C11  C10   120.01  3.000
 A88  H12   C12  C13   120.13  3.000
 A88  H12   C12  C11   120.18  3.000
 A88  C13   C12  C11   119.69  3.000
 A88  H13   C13  C14   119.86  3.000
 A88  H13   C13  C12   120.12  3.000
 A88  C14   C13  C12   120.02  3.000
 A88  H14   C14  C13   119.63  3.000
 A88  H14   C14  C9    119.58  3.000
 A88  C13   C14  C9    120.78  3.000
 A88  H152  C15  H151  105.99  3.000
 A88  H152  C15  C16   108.11  3.000
 A88  H151  C15  C16   110.22  3.000
 A88  H152  C15  C5    107.22  3.000
 A88  H151  C15  C5    109.06  3.000
 A88  C16   C15  C5    115.76  3.000
 A88  C21   C16  C17   118.32  3.000
 A88  C21   C16  C15   120.96  3.000
 A88  C17   C16  C15   120.67  3.000
 A88  H17   C17  C18   119.58  3.000
 A88  H17   C17  C16   119.40  3.000
 A88  C18   C17  C16   121.02  3.000
 A88  H18   C18  C19   120.05  3.000
 A88  H18   C18  C17   119.84  3.000
 A88  C19   C18  C17   120.11  3.000
 A88  H19   C19  C20   120.28  3.000
 A88  H19   C19  C18   120.31  3.000
 A88  C20   C19  C18   119.41  3.000
 A88  H20   C20  C21   119.87  3.000
 A88  H20   C20  C19   119.95  3.000
 A88  C21   C20  C19   120.18  3.000
 A88  H21   C21  C20   119.35  3.000
 A88  H21   C21  C16   119.69  3.000
 A88  C20   C21  C16   120.95  3.000
 A88  H222  C22  H221  106.02  3.000
 A88  H222  C22  C23   109.76  3.000
 A88  H221  C22  C23   109.00  3.000
 A88  H222  C22  N4    109.04  3.000
 A88  H221  C22  N4    108.50  3.000
 A88  C23   C22  N4    114.19  3.000
 A88  C28   C23  C24   118.76  3.000
 A88  C28   C23  C22   120.55  3.000
 A88  C24   C23  C22   120.69  3.000
 A88  H24   C24  C25   119.73  3.000
 A88  H24   C24  C23   119.49  3.000
 A88  C25   C24  C23   120.78  3.000
 A88  O30   C25  C26   114.67  3.000
 A88  O30   C25  C24   125.27  3.000
 A88  C26   C25  C24   120.06  3.000
 A88  O29   C26  C27   119.53  3.000
 A88  O29   C26  C25   121.38  3.000
 A88  C27   C26  C25   119.09  3.000
 A88  H27   C27  C28   120.37  3.000
 A88  H27   C27  C26   119.18  3.000
 A88  C28   C27  C26   120.45  3.000
 A88  H28   C28  C27   119.14  3.000
 A88  H28   C28  C23   120.00  3.000
 A88  C27   C28  C23   120.86  3.000
 A88  HO9   O29  C26   110.19  3.000
 A88  C31   O30  C25   118.77  3.000
 A88  H313  C31  H312  108.76  3.000
 A88  H313  C31  H311  108.89  3.000
 A88  H312  C31  H311  108.66  3.000
 A88  H313  C31  O30   111.97  3.000
 A88  H312  C31  O30   111.79  3.000
 A88  H311  C31  O30   106.67  3.000
 A88  H322  C32  H321  106.15  3.000
 A88  H322  C32  C33   109.99  3.000
 A88  H321  C32  C33   110.42  3.000
 A88  H322  C32  N2    108.15  3.000
 A88  H321  C32  N2    107.89  3.000
 A88  C33   C32  N2    113.92  3.000
 A88  C38   C33  C34   118.87  3.000
 A88  C38   C33  C32   120.22  3.000
 A88  C34   C33  C32   120.90  3.000
 A88  H34   C34  C35   119.21  3.000
 A88  H34   C34  C33   120.21  3.000
 A88  C35   C34  C33   120.58  3.000
 A88  H35   C35  C36   119.03  3.000
 A88  H35   C35  C34   120.39  3.000
 A88  C36   C35  C34   120.57  3.000
 A88  O39   C36  C37   121.36  3.000
 A88  O39   C36  C35   119.37  3.000
 A88  C37   C36  C35   119.27  3.000
 A88  O40   C37  C38   125.44  3.000
 A88  O40   C37  C36   114.82  3.000
 A88  C38   C37  C36   119.74  3.000
 A88  H38   C38  C37   120.37  3.000
 A88  H38   C38  C33   118.67  3.000
 A88  C37   C38  C33   120.95  3.000
 A88  HO3   O39  C36   110.19  3.000
 A88  C41   O40  C37   118.56  3.000
 A88  H413  C41  H412  108.86  3.000
 A88  H413  C41  H411  108.82  3.000
 A88  H412  C41  H411  108.89  3.000
 A88  H413  C41  O40   111.79  3.000
 A88  H412  C41  O40   111.74  3.000
 A88  H411  C41  O40   106.64  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
 A88  CONST_01  C12   C11  C10  C9      0.00   0.0  0
 A88  CONST_02  C12   C13  C14  C9      0.00   0.0  0
 A88  CONST_03  C13   C14  C9   C10     0.00   0.0  0
 A88  CONST_04  C13   C12  C11  C10     0.00   0.0  0
 A88  CONST_05  C14   C9   C10  C11     0.00   0.0  0
 A88  CONST_06  C14   C13  C12  C11     0.00   0.0  0
 A88  CONST_07  C19   C18  C17  C16     0.00   0.0  0
 A88  CONST_08  C19   C20  C21  C16     0.00   0.0  0
 A88  CONST_09  C20   C21  C16  C17     0.00   0.0  0
 A88  CONST_10  C20   C19  C18  C17     0.00   0.0  0
 A88  CONST_11  C21   C16  C17  C18     0.00   0.0  0
 A88  CONST_12  C21   C20  C19  C18     0.00   0.0  0
 A88  CONST_13  C26   C25  C24  C23     0.00   0.0  0
 A88  CONST_14  C26   C27  C28  C23     0.00   0.0  0
 A88  CONST_15  C27   C28  C23  C24     0.00   0.0  0
 A88  CONST_16  C27   C26  C25  C24     0.00   0.0  0
 A88  CONST_17  C28   C23  C24  C25     0.00   0.0  0
 A88  CONST_18  C28   C27  C26  C25     0.00   0.0  0
 A88  CONST_19  C36   C35  C34  C33     0.00   0.0  0
 A88  CONST_20  C36   C37  C38  C33     0.00   0.0  0
 A88  CONST_21  C37   C38  C33  C34     0.00   0.0  0
 A88  CONST_22  C37   C36  C35  C34     0.00   0.0  0
 A88  CONST_23  C38   C33  C34  C35     0.00   0.0  0
 A88  CONST_24  C38   C37  C36  C35     0.00   0.0  0
 A88  CONST_25  C11   C10  C9   C8    180.00   0.0  0
 A88  CONST_26  C13   C14  C9   C8    180.00   0.0  0
 A88  CONST_27  C18   C17  C16  C15   180.00   0.0  0
 A88  CONST_28  C20   C21  C16  C15   180.00   0.0  0
 A88  CONST_29  C25   C24  C23  C22   180.00   0.0  0
 A88  CONST_30  C27   C28  C23  C22   180.00   0.0  0
 A88  CONST_31  O30   C25  C24  C23   180.00   0.0  0
 A88  CONST_32  O29   C26  C25  C24   180.00   0.0  0
 A88  CONST_33  O30   C25  C26  C27   180.00   0.0  0
 A88  CONST_34  O29   C26  C27  C28   180.00   0.0  0
 A88  CONST_35  C35   C34  C33  C32   180.00   0.0  0
 A88  CONST_36  C37   C38  C33  C32   180.00   0.0  0
 A88  CONST_37  O40   C37  C38  C33   180.00   0.0  0
 A88  CONST_38  O39   C36  C35  C34   180.00   0.0  0
 A88  CONST_39  O40   C37  C36  C35   180.00   0.0  0
 A88  CONST_40  O39   C36  C37  C38   180.00   0.0  0
 A88  CONST_41  H11   C11  C10  C9    180.00   0.0  0
 A88  CONST_42  H13   C13  C14  C9    180.00   0.0  0
 A88  CONST_43  H14   C14  C9   C10   180.00   0.0  0
 A88  CONST_44  H12   C12  C11  C10   180.00   0.0  0
 A88  CONST_45  H10   C10  C11  C12   180.00   0.0  0
 A88  CONST_46  H18   C18  C17  C16   180.00   0.0  0
 A88  CONST_47  H20   C20  C21  C16   180.00   0.0  0
 A88  CONST_48  H21   C21  C16  C17   180.00   0.0  0
 A88  CONST_49  H19   C19  C18  C17   180.00   0.0  0
 A88  CONST_50  H17   C17  C18  C19   180.00   0.0  0
 A88  CONST_51  H27   C27  C28  C23   180.00   0.0  0
 A88  CONST_52  H28   C28  C23  C24   180.00   0.0  0
 A88  CONST_53  H24   C24  C25  C26   180.00   0.0  0
 A88  CONST_54  H35   C35  C34  C33   180.00   0.0  0
 A88  CONST_55  H38   C38  C33  C34   180.00   0.0  0
 A88  CONST_56  H34   C34  C35  C36   180.00   0.0  0
 A88  Var_01    C10   C9   C8   N1    104.37  30.0  2
 A88  Var_02    C34   C33  C32  N2     77.28  30.0  2
 A88  Var_03    C24   C23  C22  N4     47.78  30.0  2
 A88  Var_04    C17   C16  C15  C5    117.12  30.0  2
 A88  Var_05    H311  C31  O30  C25  -179.57  30.0  3
 A88  Var_06    H411  C41  O40  C37  -179.86  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
 A88  chir_01  C5  N4  C6  C15  negativ
 A88  chir_02  C6  O6  C5  C7   negativ

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
 A88  plan-1  C8   0.020
 A88  plan-1  C9   0.020
 A88  plan-1  C10  0.020
 A88  plan-1  C11  0.020
 A88  plan-1  C12  0.020
 A88  plan-1  C13  0.020
 A88  plan-1  C14  0.020
 A88  plan-1  H10  0.020
 A88  plan-1  H11  0.020
 A88  plan-1  H12  0.020
 A88  plan-1  H13  0.020
 A88  plan-1  H14  0.020
 A88  plan-2  C15  0.020
 A88  plan-2  C16  0.020
 A88  plan-2  C17  0.020
 A88  plan-2  C18  0.020
 A88  plan-2  C19  0.020
 A88  plan-2  C20  0.020
 A88  plan-2  C21  0.020
 A88  plan-2  H17  0.020
 A88  plan-2  H18  0.020
 A88  plan-2  H19  0.020
 A88  plan-2  H20  0.020
 A88  plan-2  H21  0.020
 A88  plan-3  C22  0.020
 A88  plan-3  C23  0.020
 A88  plan-3  C24  0.020
 A88  plan-3  C25  0.020
 A88  plan-3  C26  0.020
 A88  plan-3  C27  0.020
 A88  plan-3  C28  0.020
 A88  plan-3  O29  0.020
 A88  plan-3  O30  0.020
 A88  plan-3  H24  0.020
 A88  plan-3  H27  0.020
 A88  plan-3  H28  0.020
 A88  plan-4  C32  0.020
 A88  plan-4  C33  0.020
 A88  plan-4  C34  0.020
 A88  plan-4  C35  0.020
 A88  plan-4  C36  0.020
 A88  plan-4  C37  0.020
 A88  plan-4  C38  0.020
 A88  plan-4  O39  0.020
 A88  plan-4  O40  0.020
 A88  plan-4  H34  0.020
 A88  plan-4  H35  0.020
 A88  plan-4  H38  0.020
 A88  plan-5  N1   0.020
 A88  plan-5  N2   0.020
 A88  plan-5  C3   0.020
 A88  plan-5  O3   0.020
 A88  plan-5  N4   0.020
 A88  plan-5  C5   0.020
 A88  plan-5  C22  0.020
 A88  plan-5  C32  0.020

