# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 29 20:46:07 2022
#   Inital geometry file: a 158 line input string
#   Ligand name: 3-[4-(5-chloropyridin-3-yl)-2-[(2S)-1-methoxypropan-2-yl]-3-{(1R)-1-[(1r,4R)-4-methylcyclohexyl]ethyl}-3H-imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazol-5(4H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC[C@@H](C)c1nc2cc(nc(c3cncc(Cl)c3)c2n1[C@H](C)[C@@H]4CC[C@@H](C)CC4)C5=NOC(=O)N5
#
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
 1I3  1I3  "3-[4-(5-chloropyridin-3-yl)-2-[(2S)-1-methoxypropan-2-yl]-3-{(1R)-1-[(1r,4R)-4-methylcyclohexyl]ethyl}-3H-imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazol-5(4H)-one"  ligand  67  36  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_1I3
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
 1I3  C1    C   CR6   0   0.179   -9.3016   9.9734  -3.6541
 1I3  C2    C   CR16  0  -0.369  -10.1537  10.2835  -2.6114
 1I3  C3    C   CR56  0   0.249   -9.5496  10.5537  -1.3886
 1I3  C5    C   CR5   0   0.522   -9.1028  11.1119   0.6095
 1I3  C6    C   CH1   0  -0.435   -9.3273  11.4832   2.0435
 1I3  C7    C   CH3   0  -0.649   -9.8901  10.2794   2.8035
 1I3  C8    C   CH2   0  -0.094  -10.2845  12.6626   2.1395
 1I3  O9    O   O2    0  -0.478   -9.7362  13.7560   1.4535
 1I3  C12   C   CH1   0  -0.124   -6.5541  11.1649   0.5814
 1I3  C15   C   CH2   0  -0.426   -6.6667  13.4708  -0.4581
 1I3  C16   C   CH2   0  -0.409   -6.3910  14.9584  -0.2743
 1I3  C17   C   CH1   0  -0.225   -4.9487  15.2317   0.1388
 1I3  C18   C   CH3   0  -0.653   -4.6969  16.7187   0.3434
 1I3  C19   C   CH2   0  -0.410   -4.6186  14.4286   1.3927
 1I3  C21   C   CR56  0   0.248   -8.1512  10.4971  -1.2674
 1I3  C24   C   CR6   0  -0.104   -5.9192   9.8793  -2.3479
 1I3  C27   C   CR16  0  -0.028   -3.2524   9.3364  -2.2796
 1I3  C30   C   CR16  0  -0.105   -5.0700  10.6417  -3.1386
 1I3  C31   C   CR5   0   0.466   -9.8017   9.7049  -5.0050
 1I3  C34   C   CR5   0   0.657  -11.1656   9.4622  -6.7216
 1I3  N4    N   N     0  -0.463  -10.1084  10.9176  -0.2069
 1I3  C10   C   CH3   0  -0.395  -10.6068  14.8571   1.4000
 1I3  N11   N   NR5   0  -0.568   -7.8879  10.8795   0.0271
 1I3  C13   C   CH3   0  -0.676   -6.2412  10.2675   1.7730
 1I3  C14   C   CH1   0  -0.233   -6.3417  12.6696   0.8039
 1I3  C20   C   CH2   0  -0.428   -4.8938  12.9383   1.2223
 1I3  C22   C   CR6   0   0.201   -7.3829  10.1040  -2.3710
 1I3  N23   N   N     0  -0.442   -7.9731   9.8783  -3.5274
 1I3  C25   C   CR16  0  -0.060   -5.3663   8.8603  -1.5774
 1I3  N26   N   N     0  -0.382   -4.0683   8.5974  -1.5445
 1I3  C28   C   CR6   0  -0.105   -3.7161  10.3637  -3.0903
 1I3  CL29  CL  CL    0  -0.102   -2.5986  11.2839  -4.0259
 1I3  N32   N   N     0  -0.165   -9.0416   9.3721  -5.9898
 1I3  O33   O   O     0  -0.365   -9.8871   9.2172  -7.0749
 1I3  O35   O   O     0  -0.445  -12.1009   9.3999  -7.4700
 1I3  N36   N   NR15  0  -0.733  -11.1048   9.7731  -5.3953
 1I3  H1    H   HCR6  0   0.279  -11.2296  10.3316  -2.7133
 1I3  H2    H   HCH1  0   0.274   -8.3898  11.7741   2.5138
 1I3  H3    H   HCH3  0   0.245  -10.0543  10.5390   3.8495
 1I3  H4    H   HCH3  0   0.236  -10.8395   9.9569   2.3771
 1I3  H5    H   HCH3  0   0.249   -9.1994   9.4370   2.7737
 1I3  H6    H   HCH2  0   0.217  -10.4426  12.9017   3.2007
 1I3  H7    H   HCH2  0   0.204  -11.2611  12.3826   1.7224
 1I3  H8    H   HCH1  0   0.277   -5.8594  10.8899  -0.2088
 1I3  H9    H   HCH2  0   0.237   -7.7114  13.3377  -0.7470
 1I3  H10   H   HCH2  0   0.214   -6.0610  13.0905  -1.2903
 1I3  H11   H   HCH2  0   0.225   -6.6258  15.4913  -1.2000
 1I3  H12   H   HCH2  0   0.206   -7.0653  15.3594   0.4925
 1I3  H13   H   HCH1  0   0.207   -4.2956  14.8779  -0.6699
 1I3  H14   H   HCH3  0   0.222   -3.6583  16.9130   0.6172
 1I3  H15   H   HCH3  0   0.222   -4.9144  17.2883  -0.5619
 1I3  H16   H   HCH3  0   0.212   -5.3286  17.1141   1.1426
 1I3  H17   H   HCH2  0   0.225   -3.5714  14.5778   1.6704
 1I3  H18   H   HCH2  0   0.206   -5.2172  14.8120   2.2280
 1I3  H19   H   HCR6  0   0.290   -2.1933   9.1098  -2.2317
 1I3  H20   H   HCR6  0   0.296   -5.4581  11.4384  -3.7599
 1I3  H21   H   HCH3  0   0.234  -10.1059  15.6545   0.8527
 1I3  H22   H   HCH3  0   0.205  -11.5423  14.6141   0.8825
 1I3  H23   H   HCH3  0   0.205  -10.8618  15.2302   2.3990
 1I3  H24   H   HCH3  0   0.255   -5.1699  10.2661   1.9644
 1I3  H25   H   HCH3  0   0.240   -6.7377  10.5840   2.6896
 1I3  H26   H   HCH3  0   0.252   -6.5358   9.2394   1.5628
 1I3  H27   H   HCH1  0   0.231   -6.9927  13.0237   1.6114
 1I3  H28   H   HCH2  0   0.239   -4.6610  12.4255   2.1577
 1I3  H29   H   HCH2  0   0.213   -4.2197  12.5243   0.4624
 1I3  H30   H   HCR6  0   0.279   -6.0065   8.2360  -0.9628
 1I3  H31   H   HNR5  0   0.452  -11.9111  10.0184  -4.8401

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
 1I3  O35   C34  double    1.199  0.020  1.199
 1I3  O33   C34  single    1.349  0.020  1.349
 1I3  O33   N32  single    1.384  0.020  1.384
 1I3  C34   N36  single    1.364  0.020  1.364
 1I3  N32   C31  double    1.288  0.020  1.288
 1I3  N36   C31  single    1.362  0.020  1.362
 1I3  C31   C1   single    1.465  0.020  1.465
 1I3  CL29  C28  single    1.724  0.020  1.724
 1I3  C1    N23  aromatic  1.338  0.020  1.338
 1I3  C1    C2   aromatic  1.382  0.020  1.382
 1I3  N23   C22  aromatic  1.318  0.020  1.318
 1I3  C30   C28  aromatic  1.383  0.020  1.383
 1I3  C30   C24  aromatic  1.388  0.020  1.388
 1I3  C28   C27  aromatic  1.388  0.020  1.388
 1I3  C2    C3   aromatic  1.390  0.020  1.390
 1I3  C24   C22  single    1.481  0.020  1.481
 1I3  C24   C25  aromatic  1.392  0.020  1.392
 1I3  C22   C21  aromatic  1.401  0.020  1.401
 1I3  C27   N26  aromatic  1.324  0.020  1.324
 1I3  C25   N26  aromatic  1.325  0.020  1.325
 1I3  C3    C21  aromatic  1.405  0.020  1.405
 1I3  C3    N4   aromatic  1.357  0.020  1.357
 1I3  C21   N11  aromatic  1.375  0.020  1.375
 1I3  C15   C16  single    1.524  0.020  1.524
 1I3  C15   C14  single    1.530  0.020  1.530
 1I3  C16   C17  single    1.525  0.020  1.525
 1I3  N4    C5   aromatic  1.310  0.020  1.310
 1I3  N11   C12  single    1.472  0.020  1.472
 1I3  N11   C5   aromatic  1.367  0.020  1.367
 1I3  C17   C18  single    1.522  0.020  1.522
 1I3  C17   C19  single    1.525  0.020  1.525
 1I3  C12   C14  single    1.536  0.020  1.536
 1I3  C12   C13  single    1.524  0.020  1.524
 1I3  C5    C6   single    1.498  0.020  1.498
 1I3  C14   C20  single    1.531  0.020  1.531
 1I3  C10   O9   single    1.405  0.020  1.405
 1I3  C20   C19  single    1.525  0.020  1.525
 1I3  O9    C8   single    1.402  0.020  1.402
 1I3  C6    C8   single    1.522  0.020  1.522
 1I3  C6    C7   single    1.531  0.020  1.531
 1I3  C2    H1   single    0.930  0.020  1.080
 1I3  C6    H2   single    0.970  0.020  1.090
 1I3  C7    H3   single    0.970  0.020  1.090
 1I3  C7    H4   single    0.970  0.020  1.090
 1I3  C7    H5   single    0.970  0.020  1.090
 1I3  C8    H6   single    0.970  0.020  1.090
 1I3  C8    H7   single    0.970  0.020  1.090
 1I3  C12   H8   single    0.970  0.020  1.090
 1I3  C15   H9   single    0.970  0.020  1.090
 1I3  C15   H10  single    0.970  0.020  1.090
 1I3  C16   H11  single    0.970  0.020  1.090
 1I3  C16   H12  single    0.970  0.020  1.090
 1I3  C17   H13  single    0.970  0.020  1.090
 1I3  C18   H14  single    0.970  0.020  1.090
 1I3  C18   H15  single    0.970  0.020  1.090
 1I3  C18   H16  single    0.970  0.020  1.090
 1I3  C19   H17  single    0.970  0.020  1.090
 1I3  C19   H18  single    0.970  0.020  1.090
 1I3  C27   H19  single    0.930  0.020  1.080
 1I3  C30   H20  single    0.930  0.020  1.080
 1I3  C10   H21  single    0.970  0.020  1.090
 1I3  C10   H22  single    0.970  0.020  1.090
 1I3  C10   H23  single    0.970  0.020  1.090
 1I3  C13   H24  single    0.970  0.020  1.090
 1I3  C13   H25  single    0.970  0.020  1.090
 1I3  C13   H26  single    0.970  0.020  1.090
 1I3  C14   H27  single    0.970  0.020  1.090
 1I3  C20   H28  single    0.970  0.020  1.090
 1I3  C20   H29  single    0.970  0.020  1.090
 1I3  C25   H30  single    0.930  0.020  1.080
 1I3  N36   H31  single    0.860  0.020  1.020

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
 1I3  N23   C1   C31  114.40  3.000
 1I3  N23   C1   C2   123.83  3.000
 1I3  C31   C1   C2   121.76  3.000
 1I3  H1    C2   C3   120.42  3.000
 1I3  H1    C2   C1   123.51  3.000
 1I3  C3    C2   C1   116.06  3.000
 1I3  N4    C3   C21  110.22  3.000
 1I3  N4    C3   C2   129.73  3.000
 1I3  C21   C3   C2   120.04  3.000
 1I3  N11   C5   N4   113.05  3.000
 1I3  N11   C5   C6   125.66  3.000
 1I3  N4    C5   C6   121.22  3.000
 1I3  H2    C6   C8   107.90  3.000
 1I3  H2    C6   C7   108.20  3.000
 1I3  C8    C6   C7   110.29  3.000
 1I3  H2    C6   C5   110.53  3.000
 1I3  C7    C6   C5   109.59  3.000
 1I3  C8    C6   C5   110.29  3.000
 1I3  H5    C7   H4   108.23  3.000
 1I3  H5    C7   H3   107.80  3.000
 1I3  H4    C7   H3   108.34  3.000
 1I3  H5    C7   C6   111.18  3.000
 1I3  H4    C7   C6   111.03  3.000
 1I3  H3    C7   C6   110.15  3.000
 1I3  H7    C8   H6   107.11  3.000
 1I3  H7    C8   O9   111.14  3.000
 1I3  H6    C8   O9   111.03  3.000
 1I3  H7    C8   C6   109.74  3.000
 1I3  H6    C8   C6   108.66  3.000
 1I3  O9    C8   C6   109.11  3.000
 1I3  C10   O9   C8   112.79  3.000
 1I3  H8    C12  C14  105.35  3.000
 1I3  H8    C12  C13  106.74  3.000
 1I3  C14   C12  C13  115.80  3.000
 1I3  H8    C12  N11  104.84  3.000
 1I3  C13   C12  N11  111.48  3.000
 1I3  C14   C12  N11  111.70  3.000
 1I3  H10   C15  H9   106.58  3.000
 1I3  H10   C15  C14  109.07  3.000
 1I3  H9    C15  C14  110.95  3.000
 1I3  H10   C15  C16  109.27  3.000
 1I3  H9    C15  C16  108.90  3.000
 1I3  C14   C15  C16  111.91  3.000
 1I3  H12   C16  H11  106.35  3.000
 1I3  H12   C16  C17  109.05  3.000
 1I3  H11   C16  C17  110.18  3.000
 1I3  H12   C16  C15  109.26  3.000
 1I3  H11   C16  C15  109.55  3.000
 1I3  C17   C16  C15  112.25  3.000
 1I3  H13   C17  C19  107.88  3.000
 1I3  H13   C17  C18  108.39  3.000
 1I3  C19   C17  C18  111.60  3.000
 1I3  H13   C17  C16  107.78  3.000
 1I3  C19   C17  C16  109.45  3.000
 1I3  C18   C17  C16  111.59  3.000
 1I3  H16   C18  H15  107.61  3.000
 1I3  H16   C18  H14  107.59  3.000
 1I3  H15   C18  H14  107.74  3.000
 1I3  H16   C18  C17  110.87  3.000
 1I3  H15   C18  C17  111.43  3.000
 1I3  H14   C18  C17  111.41  3.000
 1I3  H18   C19  H17  106.35  3.000
 1I3  H18   C19  C20  109.16  3.000
 1I3  H17   C19  C20  109.55  3.000
 1I3  H18   C19  C17  108.90  3.000
 1I3  H17   C19  C17  110.13  3.000
 1I3  C20   C19  C17  112.56  3.000
 1I3  C22   C21  N11  135.60  3.000
 1I3  N11   C21  C3   105.11  3.000
 1I3  C22   C21  C3   119.29  3.000
 1I3  C25   C24  C22  120.81  3.000
 1I3  C25   C24  C30  118.31  3.000
 1I3  C22   C24  C30  120.82  3.000
 1I3  H19   C27  C28  120.44  3.000
 1I3  H19   C27  N26  117.45  3.000
 1I3  C28   C27  N26  122.11  3.000
 1I3  H20   C30  C28  121.27  3.000
 1I3  H20   C30  C24  120.78  3.000
 1I3  C28   C30  C24  117.94  3.000
 1I3  N36   C31  N32  111.01  3.000
 1I3  N36   C31  C1   125.56  3.000
 1I3  N32   C31  C1   123.43  3.000
 1I3  N36   C34  O35  130.80  3.000
 1I3  N36   C34  O33  104.71  3.000
 1I3  O35   C34  O33  124.49  3.000
 1I3  C5    N4   C3   105.45  3.000
 1I3  H23   C10  H22  107.88  3.000
 1I3  H23   C10  H21  108.41  3.000
 1I3  H22   C10  H21  108.52  3.000
 1I3  H23   C10  O9   112.10  3.000
 1I3  H22   C10  O9   111.90  3.000
 1I3  H21   C10  O9   107.94  3.000
 1I3  C21   N11  C12  125.58  3.000
 1I3  C12   N11  C5   127.71  3.000
 1I3  C21   N11  C5   106.15  3.000
 1I3  H26   C13  H25  108.25  3.000
 1I3  H26   C13  H24  107.39  3.000
 1I3  H25   C13  H24  107.52  3.000
 1I3  H26   C13  C12  110.43  3.000
 1I3  H25   C13  C12  113.15  3.000
 1I3  H24   C13  C12  109.90  3.000
 1I3  H27   C14  C20  107.68  3.000
 1I3  H27   C14  C15  108.20  3.000
 1I3  C20   C14  C15  109.54  3.000
 1I3  H27   C14  C12  109.95  3.000
 1I3  C20   C14  C12  110.02  3.000
 1I3  C15   C14  C12  111.36  3.000
 1I3  H29   C20  H28  106.57  3.000
 1I3  H29   C20  C14  109.01  3.000
 1I3  H28   C20  C14  110.69  3.000
 1I3  H29   C20  C19  109.59  3.000
 1I3  H28   C20  C19  108.95  3.000
 1I3  C14   C20  C19  111.88  3.000
 1I3  N23   C22  C24  115.49  3.000
 1I3  C24   C22  C21  124.91  3.000
 1I3  N23   C22  C21  119.58  3.000
 1I3  C22   N23  C1   121.04  3.000
 1I3  H30   C25  N26  116.73  3.000
 1I3  H30   C25  C24  120.02  3.000
 1I3  N26   C25  C24  123.25  3.000
 1I3  C25   N26  C27  118.64  3.000
 1I3  CL29  C28  C30  120.56  3.000
 1I3  C30   C28  C27  119.74  3.000
 1I3  CL29  C28  C27  119.70  3.000
 1I3  O33   N32  C31  105.54  3.000
 1I3  N32   O33  C34  110.68  3.000
 1I3  H31   N36  C34  123.70  3.000
 1I3  H31   N36  C31  128.24  3.000
 1I3  C34   N36  C31  108.06  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
 1I3  CONST_01  C24   C22  N23  C1    180.00   0.0  0
 1I3  CONST_02  C21   C22  N23  C1      0.00   0.0  0
 1I3  CONST_03  C21   C3   C2   C1      0.00   0.0  0
 1I3  CONST_04  N4    C3   C2   C1    180.00   0.0  0
 1I3  CONST_05  C22   N23  C1   C2      0.00   0.0  0
 1I3  CONST_06  C22   C21  C3   C2      0.00   0.0  0
 1I3  CONST_07  N11   C21  C3   C2    180.00   0.0  0
 1I3  CONST_08  C5    N4   C3   C2    180.00   0.0  0
 1I3  CONST_09  N23   C1   C2   C3      0.00   0.0  0
 1I3  CONST_10  N23   C22  C21  C3      0.00   0.0  0
 1I3  CONST_11  C24   C22  C21  C3    180.00   0.0  0
 1I3  CONST_12  C5    N11  C21  C3      0.00   0.0  0
 1I3  CONST_13  N11   C5   N4   C3      0.00   0.0  0
 1I3  CONST_14  C21   C3   N4   C5      0.00   0.0  0
 1I3  CONST_15  C22   C21  N11  C5    180.00   0.0  0
 1I3  CONST_18  N4    C5   N11  C21     0.00   0.0  0
 1I3  CONST_19  C27   C28  C30  C24     0.00   0.0  0
 1I3  CONST_20  N11   C21  C22  C24     0.00   0.0  0
 1I3  CONST_21  C27   N26  C25  C24     0.00   0.0  0
 1I3  CONST_22  N26   C27  C28  C30     0.00   0.0  0
 1I3  CONST_24  N26   C25  C24  C30     0.00   0.0  0
 1I3  CONST_25  C22   C21  C3   N4    180.00   0.0  0
 1I3  CONST_26  N11   C21  C3   N4      0.00   0.0  0
 1I3  CONST_27  N23   C22  C21  N11   180.00   0.0  0
 1I3  CONST_28  C28   C30  C24  C22   180.00   0.0  0
 1I3  CONST_29  N26   C25  C24  C22   180.00   0.0  0
 1I3  CONST_31  C28   C30  C24  C25     0.00   0.0  0
 1I3  CONST_32  C28   C27  N26  C25     0.00   0.0  0
 1I3  CONST_33  C31   C1   C2   C3    180.00   0.0  0
 1I3  CONST_34  C22   N23  C1   C31   180.00   0.0  0
 1I3  CONST_35  O33   N32  C31  C1    180.00   0.0  0
 1I3  CONST_36  C34   N36  C31  C1    180.00   0.0  0
 1I3  CONST_37  C34   O33  N32  C31     0.00   0.0  0
 1I3  CONST_38  O33   C34  N36  C31     0.00   0.0  0
 1I3  CONST_39  N32   C31  N36  C34     0.00   0.0  0
 1I3  CONST_40  N36   C34  O33  N32     0.00   0.0  0
 1I3  CONST_41  N36   C31  N32  O33     0.00   0.0  0
 1I3  CONST_42  C12   N11  C21  C3    180.00   0.0  0
 1I3  CONST_43  C6    C5   N4   C3    180.00   0.0  0
 1I3  CONST_44  C21   N11  C5   C6    180.00   0.0  0
 1I3  CONST_45  C22   C21  N11  C12     0.00   0.0  0
 1I3  CONST_46  N4    C5   N11  C12   180.00   0.0  0
 1I3  CONST_47  CL29  C28  C30  C24   180.00   0.0  0
 1I3  CONST_48  CL29  C28  C27  N26   180.00   0.0  0
 1I3  CONST_49  H1    C2   C3   C21   180.00   0.0  0
 1I3  CONST_50  H20   C30  C28  C27   180.00   0.0  0
 1I3  CONST_51  H30   C25  N26  C27   180.00   0.0  0
 1I3  CONST_52  H19   C27  C28  C30   180.00   0.0  0
 1I3  CONST_53  H30   C25  C24  C30   180.00   0.0  0
 1I3  CONST_54  H1    C2   C1   C31     0.00   0.0  0
 1I3  CONST_55  H1    C2   C3   N4      0.00   0.0  0
 1I3  CONST_56  H20   C30  C24  C22     0.00   0.0  0
 1I3  CONST_57  H30   C25  C24  C22     0.00   0.0  0
 1I3  CONST_58  H1    C2   C1   N23   180.00   0.0  0
 1I3  CONST_59  H20   C30  C24  C25   180.00   0.0  0
 1I3  CONST_60  H19   C27  N26  C25   180.00   0.0  0
 1I3  CONST_61  H31   N36  C31  C1      0.00   0.0  0
 1I3  CONST_62  H31   N36  C31  N32   180.00   0.0  0
 1I3  CONST_63  H31   N36  C34  O33   180.00   0.0  0
 1I3  Var_01    N32   C31  C1   C2   -177.74  30.0  2
 1I3  Var_02    N36   C31  C1   C2      2.49  30.0  2
 1I3  Var_03    C14   C15  C16  C17    56.66  30.0  1
 1I3  Var_04    C14   C20  C19  C17   -55.94  30.0  1
 1I3  Var_05    N32   C31  C1   N23     1.63  30.0  2
 1I3  Var_06    N36   C31  C1   N23  -178.14  30.0  2
 1I3  Var_07    H9    C15  C16  C17   179.70  30.0  1
 1I3  Var_08    H10   C15  C16  C17   -64.25  30.0  1
 1I3  Var_09    H28   C20  C19  C17  -178.66  30.0  1
 1I3  Var_10    H29   C20  C19  C17    65.09  30.0  1
 1I3  Var_11    H11   C16  C15  C14   179.41  30.0  1
 1I3  Var_12    H12   C16  C15  C14   -64.45  30.0  1
 1I3  Var_13    H17   C19  C20  C14  -178.82  30.0  1
 1I3  Var_14    H18   C19  C20  C14    65.10  30.0  1
 1I3  Var_15    C10   O9   C8   C6    175.14  30.0  1
 1I3  Var_16    H21   C10  O9   C8   -179.92  30.0  3
 1I3  Var_17    H22   C10  O9   C8    -60.58  30.0  3
 1I3  Var_18    H23   C10  O9   C8     60.77  30.0  3
 1I3  Var_19    H6    C8   O9   C10   -65.13  30.0  3
 1I3  Var_20    H7    C8   O9   C10    54.00  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
 1I3  chir_01  C6   C5   C8   C7   negativ
 1I3  chir_02  C12  N11  C14  C13  negativ
 1I3  chir_03  C17  C16  C18  C19  negativ
 1I3  chir_04  C14  C20  C12  C15  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
 1I3  plan-1  C24   0.020
 1I3  plan-1  C27   0.020
 1I3  plan-1  C30   0.020
 1I3  plan-1  C22   0.020
 1I3  plan-1  C25   0.020
 1I3  plan-1  N26   0.020
 1I3  plan-1  C28   0.020
 1I3  plan-1  CL29  0.020
 1I3  plan-1  H19   0.020
 1I3  plan-1  H20   0.020
 1I3  plan-1  H30   0.020
 1I3  plan-2  C1    0.020
 1I3  plan-2  C2    0.020
 1I3  plan-2  C3    0.020
 1I3  plan-2  C5    0.020
 1I3  plan-2  C6    0.020
 1I3  plan-2  C12   0.020
 1I3  plan-2  C21   0.020
 1I3  plan-2  C24   0.020
 1I3  plan-2  C31   0.020
 1I3  plan-2  N4    0.020
 1I3  plan-2  N11   0.020
 1I3  plan-2  C22   0.020
 1I3  plan-2  N23   0.020
 1I3  plan-2  H1    0.020
 1I3  plan-3  C1    0.020
 1I3  plan-3  C31   0.020
 1I3  plan-3  C34   0.020
 1I3  plan-3  N32   0.020
 1I3  plan-3  O33   0.020
 1I3  plan-3  O35   0.020
 1I3  plan-3  N36   0.020
 1I3  plan-3  H31   0.020

