# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  2 17:01:20 2022
#   Inital geometry file: a 167 line input string
#   Ligand name: 2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@@]1(CCc2ccccc12)NC(=O)CN3Cc4ccc(cc4C3=O)c5nc(NC6CCOCC6)ncc5Cl
#
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
 UMN  UMN  "2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]ethanamide"
  ligand  69  39  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UMN
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
 UMN  C2    C   CH2   0  -0.129  -0.1468   7.0605  48.9927
 UMN  C3    C   CR5   0   0.069   0.1823   8.5567  49.0311
 UMN  C5    C   CH2   0  -0.505   0.0084   9.2320  51.3884
 UMN  C6    C   CR56  0   0.095  -1.1763   9.7271  50.6119
 UMN  C7    C   CR16  0  -0.324  -2.2730  10.4456  51.0637
 UMN  C8    C   CR16  0  -0.254  -3.2725  10.7928  50.1617
 UMN  C10   C   CR16  0  -0.318  -2.0840   9.6870  48.3753
 UMN  C11   C   CR56  0   0.102  -1.0818   9.3558  49.2755
 UMN  C15   C   CH2   0  -0.443   2.3792   9.1545  45.9735
 UMN  C19   C   CR16  0  -0.306   7.3178   9.9378  46.1272
 UMN  C21   C   CR6   0   0.047   8.1807   7.9984  44.9375
 UMN  C22   C   CR16  0  -0.330   6.8874   7.5308  44.7244
 UMN  C23   C   CR56  0  -0.057   5.8365   8.2844  45.2130
 UMN  C24   C   CR5   0   0.551   4.3841   8.0238  45.1205
 UMN  C26   C   CR6   0   0.338   9.3598   7.2759  44.4140
 UMN  C28   C   CR6   0   0.600  11.3411   7.4107  43.2779
 UMN  C31   C   CH2   0  -0.468  13.4751  10.2130  42.1618
 UMN  C35   C   CH2   0  -0.456  11.2573   9.8132  41.1031
 UMN  C37   C   CR16  0   0.017  10.7241   5.3726  44.0283
 UMN  C38   C   CR6   0  -0.203   9.5718   5.9107  44.5883
 UMN  O1    O   OH1   0  -0.660  -0.9607   6.7966  47.8801
 UMN  C4    C   CH2   0  -0.458   1.0208   8.8756  50.2912
 UMN  C9    C   CR16  0  -0.258  -3.1785  10.4171  48.8260
 UMN  N12   N   NH1   0  -0.674   0.8079   8.9931  47.7914
 UMN  O14   O   O     0  -0.478   2.7546   7.8396  47.9468
 UMN  N16   N   NR5   0  -0.494   3.7828   9.0756  45.7326
 UMN  C17   C   CH2   0  -0.272   4.7107  10.0189  46.3192
 UMN  C18   C   CR56  0   0.084   6.0367   9.4608  45.9139
 UMN  C20   C   CR16  0  -0.265   8.3806   9.2025  45.6232
 UMN  N27   N   N     0  -0.479  10.2541   8.0097  43.7657
 UMN  N29   N   NH1   0  -0.665  12.2605   8.1628  42.6529
 UMN  C30   C   CH1   0  -0.065  12.1076   9.5678  42.3490
 UMN  C32   C   CH2   0  -0.182  13.3114  11.6736  41.7662
 UMN  O33   O   O2    0  -0.477  12.5238  11.8276  40.6080
 UMN  C34   C   CH2   0  -0.183  11.2269  11.2982  40.7750
 UMN  N36   N   N     0  -0.448  11.6018   6.0963  43.3715
 UMN  CL39  CL  CL    0  -0.117   8.5214   4.8893  45.4997
 UMN  H42   H   HCH2  0   0.209  -0.6445   6.8050  49.9382
 UMN  H41   H   HCH2  0   0.215   0.7863   6.4869  48.9597
 UMN  H46   H   HCH2  0   0.252  -0.2660   8.3521  51.9778
 UMN  H45   H   HCH2  0   0.256   0.3981   9.9703  52.0905
 UMN  H47   H   HCR6  0   0.247  -2.3480  10.7422  52.1030
 UMN  H48   H   HCR6  0   0.252  -4.1289  11.3621  50.5000
 UMN  H50   H   HCR6  0   0.249  -2.0260   9.3939  47.3342
 UMN  H52   H   HCH2  0   0.288   2.0442  10.1895  45.8698
 UMN  H53   H   HCH2  0   0.303   1.8502   8.5750  45.2133
 UMN  H56   H   HCR6  0   0.264   7.4969  10.8582  46.6678
 UMN  H58   H   HCR6  0   0.265   6.6985   6.6210  44.1696
 UMN  H61   H   HCH2  0   0.232  14.0335   9.6826  41.3830
 UMN  H62   H   HCH2  0   0.248  14.0599  10.1519  43.0826
 UMN  H67   H   HCH2  0   0.242  10.2369   9.4556  41.2585
 UMN  H68   H   HCH2  0   0.226  11.6768   9.2532  40.2615
 UMN  H69   H   HCR6  0   0.289  10.9324   4.3124  44.1296
 UMN  H40   H   HOH1  0   0.455  -1.2007   5.8660  47.8948
 UMN  H44   H   HCH2  0   0.249   1.6781   8.0538  50.5723
 UMN  H43   H   HCH2  0   0.254   1.6513   9.7413  50.0814
 UMN  H49   H   HCR6  0   0.252  -3.9636  10.6905  48.1331
 UMN  H51   H   HNH1  0   0.407   0.2980   9.6536  47.2254
 UMN  H54   H   HCH2  0   0.275   4.6044  10.0617  47.4074
 UMN  H55   H   HCH2  0   0.277   4.5477  11.0282  45.9307
 UMN  H57   H   HCR6  0   0.266   9.3908   9.5608  45.7721
 UMN  H59   H   HNH1  0   0.392  13.0166   7.6613  42.2126
 UMN  H60   H   HCH1  0   0.244  11.6157  10.0429  43.2025
 UMN  H63   H   HCH2  0   0.238  14.2837  12.1208  41.5540
 UMN  H64   H   HCH2  0   0.198  12.8711  12.2315  42.6062
 UMN  H66   H   HCH2  0   0.198  10.6928  11.8375  41.5720
 UMN  H65   H   HCH2  0   0.237  10.6864  11.4756  39.8440
 UMN  C13   C   C     0   0.549   2.0072   8.5943  47.3479
 UMN  O25   O   O     0  -0.466   3.8283   7.0766  44.5951

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
 UMN  O33  C34   single    1.411  0.020  1.411
 UMN  O33  C32   single    1.409  0.020  1.409
 UMN  C34  C35   single    1.521  0.020  1.521
 UMN  C35  C30   single    1.528  0.020  1.528
 UMN  C32  C31   single    1.522  0.020  1.522
 UMN  C31  C30   single    1.524  0.020  1.524
 UMN  C30  N29   single    1.446  0.020  1.446
 UMN  N29  C28   single    1.342  0.020  1.342
 UMN  C28  N27   aromatic  1.334  0.020  1.334
 UMN  C28  N36   aromatic  1.343  0.020  1.343
 UMN  N27  C26   aromatic  1.326  0.020  1.326
 UMN  N36  C37   aromatic  1.314  0.020  1.314
 UMN  C26  C21   single    1.479  0.020  1.479
 UMN  C26  C38   aromatic  1.393  0.020  1.393
 UMN  C37  C38   aromatic  1.390  0.020  1.390
 UMN  C21  C22   aromatic  1.392  0.020  1.392
 UMN  C21  C20   aromatic  1.400  0.020  1.400
 UMN  C22  C23   aromatic  1.382  0.020  1.382
 UMN  C38  CL39  single    1.725  0.020  1.725
 UMN  O25  C24   double    1.217  0.020  1.217
 UMN  C23  C24   single    1.478  0.020  1.478
 UMN  C23  C18   aromatic  1.384  0.020  1.384
 UMN  C20  C19   aromatic  1.387  0.020  1.387
 UMN  C24  N16   single    1.357  0.020  1.357
 UMN  C18  C19   aromatic  1.384  0.020  1.384
 UMN  C18  C17   single    1.495  0.020  1.495
 UMN  N16  C15   single    1.426  0.020  1.426
 UMN  N16  C17   single    1.447  0.020  1.447
 UMN  C15  C13   single    1.530  0.020  1.530
 UMN  O1   C2    single    1.404  0.020  1.404
 UMN  C13  N12   single    1.340  0.020  1.340
 UMN  C13  O14   double    1.219  0.020  1.219
 UMN  N12  C3    single    1.456  0.020  1.456
 UMN  C2   C3    single    1.532  0.020  1.532
 UMN  C10  C9    aromatic  1.391  0.020  1.391
 UMN  C10  C11   aromatic  1.387  0.020  1.387
 UMN  C3   C11   single    1.515  0.020  1.515
 UMN  C3   C4    single    1.547  0.020  1.547
 UMN  C9   C8    aromatic  1.391  0.020  1.391
 UMN  C11  C6    aromatic  1.390  0.020  1.390
 UMN  C4   C5    single    1.535  0.020  1.535
 UMN  C8   C7    aromatic  1.390  0.020  1.390
 UMN  C6   C5    single    1.501  0.020  1.501
 UMN  C6   C7    aromatic  1.387  0.020  1.387
 UMN  C2   H42   single    0.970  0.020  1.090
 UMN  C2   H41   single    0.970  0.020  1.090
 UMN  C5   H46   single    0.970  0.020  1.090
 UMN  C5   H45   single    0.970  0.020  1.090
 UMN  C7   H47   single    0.930  0.020  1.080
 UMN  C8   H48   single    0.930  0.020  1.080
 UMN  C10  H50   single    0.930  0.020  1.080
 UMN  C15  H52   single    0.970  0.020  1.090
 UMN  C15  H53   single    0.970  0.020  1.090
 UMN  C19  H56   single    0.930  0.020  1.080
 UMN  C22  H58   single    0.930  0.020  1.080
 UMN  C31  H61   single    0.970  0.020  1.090
 UMN  C31  H62   single    0.970  0.020  1.090
 UMN  C35  H67   single    0.970  0.020  1.090
 UMN  C35  H68   single    0.970  0.020  1.090
 UMN  C37  H69   single    0.930  0.020  1.080
 UMN  O1   H40   single    0.850  0.020  0.980
 UMN  C4   H44   single    0.970  0.020  1.090
 UMN  C4   H43   single    0.970  0.020  1.090
 UMN  C9   H49   single    0.930  0.020  1.080
 UMN  N12  H51   single    0.860  0.020  1.020
 UMN  C17  H54   single    0.970  0.020  1.090
 UMN  C17  H55   single    0.970  0.020  1.090
 UMN  C20  H57   single    0.930  0.020  1.080
 UMN  N29  H59   single    0.860  0.020  1.020
 UMN  C30  H60   single    0.970  0.020  1.090
 UMN  C32  H63   single    0.970  0.020  1.090
 UMN  C32  H64   single    0.970  0.020  1.090
 UMN  C34  H66   single    0.970  0.020  1.090
 UMN  C34  H65   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
 UMN  H41   C2   H42  106.85  3.000
 UMN  H41   C2   O1   111.81  3.000
 UMN  H42   C2   O1   112.07  3.000
 UMN  H41   C2   C3   109.21  3.000
 UMN  H42   C2   C3   107.63  3.000
 UMN  O1    C2   C3   109.15  3.000
 UMN  N12   C3   C4   113.52  3.000
 UMN  C4    C3   C11  102.25  3.000
 UMN  N12   C3   C11  109.74  3.000
 UMN  C4    C3   C2   109.76  3.000
 UMN  C11   C3   C2   109.86  3.000
 UMN  N12   C3   C2   111.32  3.000
 UMN  H45   C5   H46  106.69  3.000
 UMN  H45   C5   C4   112.44  3.000
 UMN  H46   C5   C4   111.33  3.000
 UMN  H45   C5   C6   113.07  3.000
 UMN  H46   C5   C6   110.25  3.000
 UMN  C4    C5   C6   103.15  3.000
 UMN  C11   C6   C7   120.36  3.000
 UMN  C7    C6   C5   128.81  3.000
 UMN  C11   C6   C5   110.83  3.000
 UMN  H47   C7   C8   120.28  3.000
 UMN  H47   C7   C6   120.61  3.000
 UMN  C8    C7   C6   119.11  3.000
 UMN  H48   C8   C9   119.72  3.000
 UMN  H48   C8   C7   119.82  3.000
 UMN  C9    C8   C7   120.46  3.000
 UMN  H50   C10  C9   119.72  3.000
 UMN  H50   C10  C11  121.36  3.000
 UMN  C9    C10  C11  118.92  3.000
 UMN  C10   C11  C6   120.72  3.000
 UMN  C6    C11  C3   110.65  3.000
 UMN  C10   C11  C3   128.60  3.000
 UMN  H53   C15  H52  106.74  3.000
 UMN  H53   C15  N16  109.25  3.000
 UMN  H52   C15  N16  109.75  3.000
 UMN  H53   C15  C13  108.25  3.000
 UMN  H52   C15  C13  110.95  3.000
 UMN  N16   C15  C13  111.76  3.000
 UMN  H56   C19  C20  120.37  3.000
 UMN  H56   C19  C18  121.56  3.000
 UMN  C20   C19  C18  118.07  3.000
 UMN  C20   C21  C26  118.67  3.000
 UMN  C20   C21  C22  119.78  3.000
 UMN  C26   C21  C22  121.51  3.000
 UMN  H58   C22  C23  120.45  3.000
 UMN  H58   C22  C21  121.54  3.000
 UMN  C23   C22  C21  117.98  3.000
 UMN  C18   C23  C24  108.88  3.000
 UMN  C18   C23  C22  122.17  3.000
 UMN  C24   C23  C22  128.94  3.000
 UMN  O25   C24  N16  126.53  3.000
 UMN  N16   C24  C23  105.69  3.000
 UMN  O25   C24  C23  127.78  3.000
 UMN  N27   C26  C38  120.07  3.000
 UMN  C38   C26  C21  123.79  3.000
 UMN  N27   C26  C21  116.13  3.000
 UMN  N36   C28  N29  116.60  3.000
 UMN  N36   C28  N27  124.91  3.000
 UMN  N29   C28  N27  118.49  3.000
 UMN  H62   C31  H61  107.42  3.000
 UMN  H62   C31  C32  109.29  3.000
 UMN  H61   C31  C32  109.55  3.000
 UMN  H62   C31  C30  110.68  3.000
 UMN  H61   C31  C30  109.87  3.000
 UMN  C32   C31  C30  109.98  3.000
 UMN  H68   C35  H67  107.45  3.000
 UMN  H68   C35  C34  109.96  3.000
 UMN  H67   C35  C34  109.37  3.000
 UMN  H68   C35  C30  109.36  3.000
 UMN  H67   C35  C30  110.56  3.000
 UMN  C34   C35  C30  110.10  3.000
 UMN  H69   C37  N36  117.17  3.000
 UMN  H69   C37  C38  119.99  3.000
 UMN  N36   C37  C38  122.84  3.000
 UMN  CL39  C38  C37  119.24  3.000
 UMN  CL39  C38  C26  123.63  3.000
 UMN  C37   C38  C26  117.09  3.000
 UMN  H40   O1   C2   108.34  3.000
 UMN  H43   C4   H44  107.42  3.000
 UMN  H43   C4   C5   109.53  3.000
 UMN  H44   C4   C5   112.88  3.000
 UMN  H43   C4   C3   108.67  3.000
 UMN  H44   C4   C3   112.45  3.000
 UMN  C5    C4   C3   105.82  3.000
 UMN  H49   C9   C10  119.74  3.000
 UMN  H49   C9   C8   119.84  3.000
 UMN  C10   C9   C8   120.42  3.000
 UMN  H51   N12  C13  117.51  3.000
 UMN  H51   N12  C3   117.21  3.000
 UMN  C13   N12  C3   125.28  3.000
 UMN  C17   N16  C24  113.81  3.000
 UMN  C17   N16  C15  121.76  3.000
 UMN  C24   N16  C15  123.71  3.000
 UMN  H55   C17  H54  107.61  3.000
 UMN  H55   C17  C18  112.36  3.000
 UMN  H54   C17  C18  111.75  3.000
 UMN  H55   C17  N16  111.22  3.000
 UMN  H54   C17  N16  111.49  3.000
 UMN  C18   C17  N16  102.44  3.000
 UMN  C17   C18  C23  109.05  3.000
 UMN  C17   C18  C19  130.61  3.000
 UMN  C23   C18  C19  120.34  3.000
 UMN  H57   C20  C21  119.04  3.000
 UMN  H57   C20  C19  119.32  3.000
 UMN  C21   C20  C19  121.64  3.000
 UMN  C28   N27  C26  118.68  3.000
 UMN  H59   N29  C30  118.09  3.000
 UMN  H59   N29  C28  115.99  3.000
 UMN  C30   N29  C28  124.75  3.000
 UMN  H60   C30  N29  107.80  3.000
 UMN  H60   C30  C35  108.44  3.000
 UMN  N29   C30  C35  112.72  3.000
 UMN  H60   C30  C31  108.40  3.000
 UMN  N29   C30  C31  110.02  3.000
 UMN  C35   C30  C31  109.34  3.000
 UMN  H64   C32  H63  107.29  3.000
 UMN  H64   C32  O33  110.39  3.000
 UMN  H63   C32  O33  107.07  3.000
 UMN  H64   C32  C31  109.34  3.000
 UMN  H63   C32  C31  110.36  3.000
 UMN  O33   C32  C31  112.25  3.000
 UMN  C34   O33  C32  112.06  3.000
 UMN  H65   C34  H66  107.33  3.000
 UMN  H65   C34  O33  107.06  3.000
 UMN  H66   C34  O33  110.37  3.000
 UMN  H65   C34  C35  110.65  3.000
 UMN  H66   C34  C35  109.38  3.000
 UMN  O33   C34  C35  111.93  3.000
 UMN  C37   N36  C28  116.37  3.000
 UMN  O14   C13  N12  124.78  3.000
 UMN  O14   C13  C15  121.26  3.000
 UMN  N12   C13  C15  113.96  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
 UMN  CONST_01  C9    C10  C11  C6      0.00   0.0  0
 UMN  CONST_02  C9    C8   C7   C6      0.00   0.0  0
 UMN  CONST_03  C10   C9   C8   C7      0.00   0.0  0
 UMN  CONST_04  C10   C11  C6   C7      0.00   0.0  0
 UMN  CONST_05  C11   C10  C9   C8      0.00   0.0  0
 UMN  CONST_06  C11   C6   C7   C8      0.00   0.0  0
 UMN  CONST_07  C26   C21  C20  C19   180.00   0.0  0
 UMN  CONST_08  C22   C21  C20  C19     0.00   0.0  0
 UMN  CONST_09  C22   C23  C18  C19     0.00   0.0  0
 UMN  CONST_10  C28   N27  C26  C21   180.00   0.0  0
 UMN  CONST_11  C37   C38  C26  C21   180.00   0.0  0
 UMN  CONST_12  C18   C23  C22  C21     0.00   0.0  0
 UMN  CONST_13  C18   C19  C20  C21     0.00   0.0  0
 UMN  CONST_16  C26   C21  C22  C23   180.00   0.0  0
 UMN  CONST_17  C20   C21  C22  C23     0.00   0.0  0
 UMN  CONST_18  C20   C19  C18  C23     0.00   0.0  0
 UMN  CONST_19  N36   C28  N27  C26     0.00   0.0  0
 UMN  CONST_20  N36   C37  C38  C26     0.00   0.0  0
 UMN  CONST_21  C38   C26  N27  C28     0.00   0.0  0
 UMN  CONST_22  C38   C37  N36  C28     0.00   0.0  0
 UMN  CONST_23  N27   C28  N36  C37     0.00   0.0  0
 UMN  CONST_24  N27   C26  C38  C37     0.00   0.0  0
 UMN  CONST_27  C17   N16  C24  C23     0.00   0.0  0
 UMN  CONST_28  CL39  C38  C26  C21     0.00   0.0  0
 UMN  CONST_29  N29   C28  N27  C26   180.00   0.0  0
 UMN  CONST_30  N29   C28  N36  C37   180.00   0.0  0
 UMN  CONST_31  CL39  C38  C26  N27   180.00   0.0  0
 UMN  CONST_32  CL39  C38  C37  N36   180.00   0.0  0
 UMN  CONST_33  C30   N29  C28  N27     0.00   0.0  0
 UMN  CONST_34  N36   C28  N29  C30   180.00   0.0  0
 UMN  CONST_35  C23   C24  N16  C15   180.00   0.0  0
 UMN  CONST_36  O25   C24  N16  C17   180.00   0.0  0
 UMN  CONST_37  H50   C10  C11  C3      0.00   0.0  0
 UMN  CONST_38  H47   C7   C6   C5      0.00   0.0  0
 UMN  CONST_39  H50   C10  C11  C6    180.00   0.0  0
 UMN  CONST_40  H48   C8   C7   C6    180.00   0.0  0
 UMN  CONST_41  H49   C9   C8   C7    180.00   0.0  0
 UMN  CONST_42  H50   C10  C9   C8    180.00   0.0  0
 UMN  CONST_43  H48   C8   C9   C10   180.00   0.0  0
 UMN  CONST_44  H49   C9   C10  C11   180.00   0.0  0
 UMN  CONST_45  H47   C7   C6   C11   180.00   0.0  0
 UMN  CONST_46  H56   C19  C20  C21   180.00   0.0  0
 UMN  CONST_47  H57   C20  C21  C22   180.00   0.0  0
 UMN  CONST_48  H56   C19  C18  C23   180.00   0.0  0
 UMN  CONST_49  H58   C22  C23  C24     0.00   0.0  0
 UMN  CONST_50  H58   C22  C21  C26     0.00   0.0  0
 UMN  CONST_51  H57   C20  C21  C26     0.00   0.0  0
 UMN  CONST_52  H69   C37  C38  C26   180.00   0.0  0
 UMN  CONST_53  H69   C37  N36  C28   180.00   0.0  0
 UMN  CONST_54  H47   C7   C8   C9    180.00   0.0  0
 UMN  CONST_55  H56   C19  C18  C17     0.00   0.0  0
 UMN  CONST_56  H58   C22  C23  C18   180.00   0.0  0
 UMN  CONST_57  H57   C20  C19  C18   180.00   0.0  0
 UMN  CONST_58  H58   C22  C21  C20   180.00   0.0  0
 UMN  CONST_59  O25   C24  N16  C15     0.00   0.0  0
 UMN  CONST_60  H59   N29  C28  N27   180.00   0.0  0
 UMN  CONST_61  H59   N29  C28  N36     0.00   0.0  0
 UMN  CONST_62  C15   C13  N12  C3    180.00   0.0  0
 UMN  CONST_63  O14   C13  N12  C3      0.00   0.0  0
 UMN  CONST_64  H51   N12  C13  C15     0.00   0.0  0
 UMN  CONST_65  H51   N12  C13  O14   180.00   0.0  0
 UMN  Var_01    C6    C5   C4   C3    -25.79  30.0  1
 UMN  Var_02    C4    C5   C6   C7   -164.81  30.0  1
 UMN  Var_03    C4    C5   C6   C11    15.98  30.0  1
 UMN  Var_04    C34   O33  C32  C31    59.59  30.0  1
 UMN  Var_05    C32   O33  C34  C35   -59.57  30.0  1
 UMN  Var_06    O33   C34  C35  C30    56.32  30.0  1
 UMN  Var_07    O33   C32  C31  C30   -56.20  30.0  1
 UMN  Var_08    H46   C5   C4   C3     92.43  30.0  1
 UMN  Var_09    H45   C5   C4   C3   -147.92  30.0  1
 UMN  Var_10    H44   C4   C5   C6   -149.18  30.0  1
 UMN  Var_11    H43   C4   C5   C6     91.18  30.0  1
 UMN  Var_12    H46   C5   C6   C7     76.22  30.0  1
 UMN  Var_13    H45   C5   C6   C7    -43.10  30.0  1
 UMN  Var_14    H46   C5   C6   C11  -102.99  30.0  1
 UMN  Var_15    H45   C5   C6   C11   137.69  30.0  1
 UMN  Var_16    H54   C17  C18  C19   -63.19  30.0  1
 UMN  Var_17    H55   C17  C18  C19    57.90  30.0  1
 UMN  Var_18    H54   C17  C18  C23   117.24  30.0  1
 UMN  Var_19    H55   C17  C18  C23  -121.67  30.0  1
 UMN  Var_20    H54   C17  N16  C24  -116.06  30.0  1
 UMN  Var_21    H55   C17  N16  C24   123.83  30.0  1
 UMN  Var_22    H66   C34  C35  C30   -66.32  30.0  1
 UMN  Var_23    H65   C34  C35  C30   175.64  30.0  1
 UMN  Var_24    H63   C32  C31  C30  -175.55  30.0  1
 UMN  Var_25    H64   C32  C31  C30    66.66  30.0  1
 UMN  Var_26    H66   C34  O33  C32    62.51  30.0  1
 UMN  Var_27    H65   C34  O33  C32   179.01  30.0  1
 UMN  Var_28    H67   C35  C34  O33   177.99  30.0  1
 UMN  Var_29    H68   C35  C34  O33   -64.25  30.0  1
 UMN  Var_30    H61   C31  C32  O33    64.66  30.0  1
 UMN  Var_31    H62   C31  C32  O33  -177.90  30.0  1
 UMN  Var_32    H63   C32  O33  C34  -179.15  30.0  1
 UMN  Var_33    H64   C32  O33  C34   -62.67  30.0  1
 UMN  Var_34    C24   N16  C15  C13    91.73  30.0  2
 UMN  Var_35    C17   N16  C15  C13   -77.96  30.0  2
 UMN  Var_36    H54   C17  N16  C15    54.58  30.0  1
 UMN  Var_37    H55   C17  N16  C15   -65.54  30.0  1
 UMN  Var_38    H52   C15  N16  C24  -144.75  30.0  3
 UMN  Var_39    H53   C15  N16  C24   -28.03  30.0  3
 UMN  Var_40    H52   C15  N16  C17    45.56  30.0  3
 UMN  Var_41    H53   C15  N16  C17   162.28  30.0  3
 UMN  Var_42    N16   C15  C13  N12   161.10  30.0  1
 UMN  Var_43    N16   C15  C13  O14   -19.86  30.0  1
 UMN  Var_44    H52   C15  C13  N12    38.25  30.0  1
 UMN  Var_45    H53   C15  C13  N12   -78.55  30.0  1
 UMN  Var_46    H52   C15  C13  O14  -142.71  30.0  1
 UMN  Var_47    H53   C15  C13  O14   100.49  30.0  1

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
 UMN  chir_01  C3   C2   C11  C4   negativ
 UMN  chir_02  C30  C35  C31  N29  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
 UMN  plan-1  C21   0.020
 UMN  plan-1  C26   0.020
 UMN  plan-1  C28   0.020
 UMN  plan-1  C37   0.020
 UMN  plan-1  C38   0.020
 UMN  plan-1  N27   0.020
 UMN  plan-1  N29   0.020
 UMN  plan-1  N36   0.020
 UMN  plan-1  CL39  0.020
 UMN  plan-1  H69   0.020
 UMN  plan-2  C3    0.020
 UMN  plan-2  C5    0.020
 UMN  plan-2  C6    0.020
 UMN  plan-2  C7    0.020
 UMN  plan-2  C8    0.020
 UMN  plan-2  C10   0.020
 UMN  plan-2  C11   0.020
 UMN  plan-2  C9    0.020
 UMN  plan-2  H47   0.020
 UMN  plan-2  H48   0.020
 UMN  plan-2  H50   0.020
 UMN  plan-2  H49   0.020
 UMN  plan-3  C3    0.020
 UMN  plan-3  C15   0.020
 UMN  plan-3  N12   0.020
 UMN  plan-3  O14   0.020
 UMN  plan-3  H51   0.020
 UMN  plan-3  C13   0.020
 UMN  plan-4  C28   0.020
 UMN  plan-4  N29   0.020
 UMN  plan-4  C30   0.020
 UMN  plan-4  H59   0.020
 UMN  plan-5  C15   0.020
 UMN  plan-5  C19   0.020
 UMN  plan-5  C21   0.020
 UMN  plan-5  C22   0.020
 UMN  plan-5  C23   0.020
 UMN  plan-5  C24   0.020
 UMN  plan-5  C26   0.020
 UMN  plan-5  N16   0.020
 UMN  plan-5  C17   0.020
 UMN  plan-5  C18   0.020
 UMN  plan-5  C20   0.020
 UMN  plan-5  H56   0.020
 UMN  plan-5  H58   0.020
 UMN  plan-5  H57   0.020
 UMN  plan-5  O25   0.020

