# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 04:12:49 2022
#   Inital geometry file: a 167 line input string
#   Ligand name: 2-[(3~{S})-1-[[2-[3,5-bis(chloranyl)phenyl]-6-[2-(4-methylpiperazin-4-ium-1-yl)pyrimidin-5-yl]oxy-pyridin-4-yl]methyl]pyrrolidin-1-ium-3-yl]oxyethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[NH+]1CCN(CC1)c2ncc(Oc3cc(C[NH+]4CC[C@@H](C4)OCC(O)=O)cc(n3)c5cc(Cl)cc(Cl)c5)cn2
#
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
 I0M  I0M  "2-[(3S)-1-[[2-[3,5-bis(chloranyl)phenyl]-6-[2-(4-methylpiperazin-4-ium-1-yl)pyrimidin-5-yl]oxy-pyridin-4-yl]methyl]pyrrolidin-1-ium-3-yl]oxyethanoic acid"  ligand  70  39  .  2022-08-10  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_I0M
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
 I0M  N1    N   N      0  -0.474  48.8224  -33.5041   -4.2931
 I0M  C4    C   CR6    0   0.206  49.8270  -33.4168   -1.7313
 I0M  C5    C   CR16   0  -0.402  48.6194  -32.7908   -2.0391
 I0M  C6    C   CR6    0   0.283  48.1534  -32.8486   -3.3424
 I0M  C7    C   CR6    0   0.056  46.8765  -32.2301   -3.7590
 I0M  C8    C   CR16   0  -0.269  46.2945  -31.2021   -3.0206
 I0M  C10   C   CR16   0  -0.181  44.4419  -31.1100   -4.5771
 I0M  C15   C   CH2    0  -0.395  50.3548  -33.3665   -0.3279
 I0M  C21   C   CR6    0   0.659  48.9715  -35.0543   -8.6334
 I0M  C26   C   CH2    0  -0.314  49.0691  -35.1385  -12.2196
 I0M  C28   C   CH2    0  -0.315  47.4425  -36.7772  -11.3881
 I0M  C11   C   CR6    0  -0.026  45.0422  -32.1284   -5.3008
 I0M  C12   C   CR16   0  -0.233  46.2454  -32.6889   -4.9139
 I0M  C18   C   CR6    0   0.181  50.0297  -34.8657   -6.1965
 I0M  C19   C   CR16   0  -0.038  48.9685  -35.7139   -6.4642
 I0M  C2    C   CR6    0   0.536  49.9428  -34.1021   -3.9919
 I0M  C23   C   CR16   0  -0.050  50.5152  -34.1259   -7.2566
 I0M  C25   C   CH2    0  -0.326  48.8408  -34.3089  -10.9724
 I0M  C29   C   CH2    0  -0.325  47.2420  -35.9244  -10.1521
 I0M  C3    C   CR16   0  -0.424  50.5154  -34.0903   -2.7190
 I0M  C30   C   CH3    0  -0.531  48.0489  -36.7539  -13.7746
 I0M  C31   C   CH2    0  -0.324  51.3690  -31.8943    1.4110
 I0M  C32   C   CH1    0   0.027  52.5229  -30.8820    1.4391
 I0M  C33   C   CH2    0  -0.499  52.7877  -30.5546   -0.0423
 I0M  C34   C   CH2    0  -0.315  52.2356  -31.7452   -0.7970
 I0M  C37   C   C      0   0.368  55.6698  -31.2787    3.3686
 I0M  C9    C   CR6    0  -0.025  45.0904  -30.6619   -3.4375
 I0M  N16   N   NT1    1  -0.542  50.9872  -32.0497   -0.0304
 I0M  N20   N   N      0  -0.461  48.4390  -35.8093   -7.6673
 I0M  N22   N   N      0  -0.462  49.9996  -34.2200   -8.4695
 I0M  N24   N   NT     0  -0.509  48.4306  -35.1536   -9.8765
 I0M  N27   N   NT1    1  -0.520  47.8512  -35.9362  -12.5534
 I0M  O17   O   O2     0  -0.508  50.6038  -34.7810   -4.9536
 I0M  O38   O   O      0  -0.619  56.5501  -30.4976    3.7803
 I0M  O39   O   OC    -1  -0.592  55.5691  -32.4984    3.5726
 I0M  CL13  CL  CL     0  -0.107  44.2591  -32.7160   -6.7264
 I0M  CL14  CL  CL     0  -0.104  44.3779  -29.3847   -2.5159
 I0M  H41   H   HCR6   0   0.284  48.0523  -32.3013   -1.2584
 I0M  H42   H   HCR6   0   0.284  46.7767  -30.8066   -2.1373
 I0M  H43   H   HCR6   0   0.304  43.5020  -30.6775   -4.8908
 I0M  H45   H   HCH2   0   0.330  49.5490  -33.4993    0.3936
 I0M  H46   H   HCH2   0   0.327  51.1100  -34.1309   -0.1494
 I0M  H53   H   HCH2   0   0.302  49.8834  -35.8494  -12.0804
 I0M  H52   H   HCH2   0   0.311  49.2910  -34.4998  -13.0727
 I0M  H55   H   HCH2   0   0.311  46.5206  -37.2886  -11.6595
 I0M  H56   H   HCH2   0   0.302  48.2316  -37.5136  -11.2366
 I0M  H44   H   HCR6   0   0.291  46.6899  -33.4837   -5.4964
 I0M  H48   H   HCR6   0   0.288  48.5359  -36.3318   -5.6830
 I0M  H49   H   HCR6   0   0.286  51.3468  -33.4409   -7.1221
 I0M  H51   H   HCH2   0   0.305  49.7661  -33.7962  -10.7280
 I0M  H50   H   HCH2   0   0.266  48.0789  -33.5448  -11.1679
 I0M  H58   H   HCH2   0   0.266  46.3829  -35.2575  -10.2946
 I0M  H57   H   HCH2   0   0.305  47.0146  -36.5813   -9.3181
 I0M  H40   H   HCR6   0   0.295  51.4503  -34.5975   -2.5182
 I0M  H61   H   HCH3   0   0.295  47.1255  -37.2812  -13.9967
 I0M  H59   H   HCH3   0   0.295  48.3090  -36.0969  -14.5994
 I0M  H60   H   HCH3   0   0.291  48.8513  -37.4638  -13.5932
 I0M  H62   H   HCH2   0   0.317  50.4881  -31.5905    1.9702
 I0M  H63   H   HCH2   0   0.310  51.7079  -32.8655    1.7693
 I0M  H64   H   HCH1   0   0.253  52.2217  -29.9751    1.9772
 I0M  H66   H   HCH2   0   0.292  53.8432  -30.3921   -0.2551
 I0M  H65   H   HCH2   0   0.269  52.2516  -29.6491   -0.3330
 I0M  H68   H   HCH2   0   0.312  51.9916  -31.5555   -1.8390
 I0M  H67   H   HCH2   0   0.301  52.8786  -32.6227   -0.7244
 I0M  H69   H   HCH2   0   0.207  55.0861  -30.1121    1.6498
 I0M  H70   H   HCH2   0   0.206  54.1426  -29.7785    3.0945
 I0M  H47   H   HNT1   0   0.473  50.3064  -31.3165   -0.2477
 I0M  H54   H   HNT1   0   0.466  47.0906  -35.2790  -12.7471
 I0M  O35   O   O2     0  -0.483  53.5999  -31.4978    2.0837
 I0M  C36   C   CH2    0  -0.294  54.5934  -30.5921    2.5073

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
 I0M  C30   N27   single    1.483  0.020  1.483
 I0M  N27   C26   single    1.494  0.020  1.494
 I0M  N27   C28   single    1.494  0.020  1.494
 I0M  C26   C25   single    1.515  0.020  1.515
 I0M  C28   C29   single    1.515  0.020  1.515
 I0M  C25   N24   single    1.443  0.020  1.443
 I0M  C29   N24   single    1.443  0.020  1.443
 I0M  N24   C21   single    1.359  0.020  1.359
 I0M  C21   N22   aromatic  1.334  0.020  1.334
 I0M  C21   N20   aromatic  1.337  0.020  1.337
 I0M  N22   C23   aromatic  1.321  0.020  1.321
 I0M  N20   C19   aromatic  1.318  0.020  1.318
 I0M  C23   C18   aromatic  1.381  0.020  1.381
 I0M  C19   C18   aromatic  1.385  0.020  1.385
 I0M  C18   O17   single    1.372  0.020  1.372
 I0M  CL13  C11   single    1.729  0.020  1.729
 I0M  O17   C2    single    1.350  0.020  1.350
 I0M  C11   C12   aromatic  1.383  0.020  1.383
 I0M  C11   C10   aromatic  1.386  0.020  1.386
 I0M  C12   C7    aromatic  1.394  0.020  1.394
 I0M  N1    C2    aromatic  1.305  0.020  1.305
 I0M  N1    C6    aromatic  1.335  0.020  1.335
 I0M  C2    C3    aromatic  1.396  0.020  1.396
 I0M  C10   C9    aromatic  1.386  0.020  1.386
 I0M  C7    C6    single    1.479  0.020  1.479
 I0M  C7    C8    aromatic  1.393  0.020  1.393
 I0M  C6    C5    aromatic  1.385  0.020  1.385
 I0M  C3    C4    aromatic  1.380  0.020  1.380
 I0M  C9    C8    aromatic  1.384  0.020  1.384
 I0M  C9    CL14  single    1.729  0.020  1.729
 I0M  C5    C4    aromatic  1.395  0.020  1.395
 I0M  C4    C15   single    1.500  0.020  1.500
 I0M  C34   C33   single    1.514  0.020  1.514
 I0M  C34   N16   single    1.496  0.020  1.496
 I0M  C15   N16   single    1.491  0.020  1.491
 I0M  C33   C32   single    1.540  0.020  1.540
 I0M  N16   C31   single    1.499  0.020  1.499
 I0M  C32   C31   single    1.535  0.020  1.535
 I0M  C32   O35   single    1.398  0.020  1.398
 I0M  O35   C36   single    1.410  0.020  1.410
 I0M  C36   C37   single    1.540  0.020  1.540
 I0M  C37   O38   deloc     1.247  0.020  1.247
 I0M  C37   O39   deloc     1.241  0.020  1.241
 I0M  C5    H41   single    0.930  0.020  1.080
 I0M  C8    H42   single    0.930  0.020  1.080
 I0M  C10   H43   single    0.930  0.020  1.080
 I0M  C15   H45   single    0.970  0.020  1.090
 I0M  C15   H46   single    0.970  0.020  1.090
 I0M  C26   H53   single    0.970  0.020  1.090
 I0M  C26   H52   single    0.970  0.020  1.090
 I0M  C28   H55   single    0.970  0.020  1.090
 I0M  C28   H56   single    0.970  0.020  1.090
 I0M  C12   H44   single    0.930  0.020  1.080
 I0M  C19   H48   single    0.930  0.020  1.080
 I0M  C23   H49   single    0.930  0.020  1.080
 I0M  C25   H51   single    0.970  0.020  1.090
 I0M  C25   H50   single    0.970  0.020  1.090
 I0M  C29   H58   single    0.970  0.020  1.090
 I0M  C29   H57   single    0.970  0.020  1.090
 I0M  C3    H40   single    0.930  0.020  1.080
 I0M  C30   H61   single    0.970  0.020  1.090
 I0M  C30   H59   single    0.970  0.020  1.090
 I0M  C30   H60   single    0.970  0.020  1.090
 I0M  C31   H62   single    0.970  0.020  1.090
 I0M  C31   H63   single    0.970  0.020  1.090
 I0M  C32   H64   single    0.970  0.020  1.090
 I0M  C33   H66   single    0.970  0.020  1.090
 I0M  C33   H65   single    0.970  0.020  1.090
 I0M  C34   H68   single    0.970  0.020  1.090
 I0M  C34   H67   single    0.970  0.020  1.090
 I0M  C36   H69   single    0.970  0.020  1.090
 I0M  C36   H70   single    0.970  0.020  1.090
 I0M  N16   H47   single    0.890  0.020  1.040
 I0M  N27   H54   single    0.890  0.020  1.040

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
 I0M  C2    N1   C6   119.40  3.000
 I0M  C3    C4   C15  120.70  3.000
 I0M  C15   C4   C5   119.74  3.000
 I0M  C3    C4   C5   119.55  3.000
 I0M  H41   C5   C6   121.43  3.000
 I0M  H41   C5   C4   119.84  3.000
 I0M  C6    C5   C4   118.70  3.000
 I0M  C7    C6   C5   122.55  3.000
 I0M  C5    C6   N1   121.47  3.000
 I0M  C7    C6   N1   115.95  3.000
 I0M  C12   C7   C8   119.54  3.000
 I0M  C8    C7   C6   121.33  3.000
 I0M  C12   C7   C6   119.13  3.000
 I0M  H42   C8   C9   119.43  3.000
 I0M  H42   C8   C7   121.11  3.000
 I0M  C9    C8   C7   119.46  3.000
 I0M  H43   C10  C9   121.07  3.000
 I0M  H43   C10  C11  121.26  3.000
 I0M  C9    C10  C11  117.67  3.000
 I0M  H46   C15  H45  108.58  3.000
 I0M  H46   C15  N16  107.04  3.000
 I0M  H45   C15  N16  106.81  3.000
 I0M  H46   C15  C4   111.94  3.000
 I0M  H45   C15  C4   110.81  3.000
 I0M  N16   C15  C4   111.44  3.000
 I0M  N24   C21  N22  117.69  3.000
 I0M  N22   C21  N20  124.85  3.000
 I0M  N24   C21  N20  117.46  3.000
 I0M  H52   C26  H53  109.30  3.000
 I0M  H52   C26  N27  107.73  3.000
 I0M  H53   C26  N27  106.82  3.000
 I0M  H52   C26  C25  110.77  3.000
 I0M  H53   C26  C25  111.38  3.000
 I0M  N27   C26  C25  110.70  3.000
 I0M  H56   C28  H55  109.29  3.000
 I0M  H56   C28  N27  106.90  3.000
 I0M  H55   C28  N27  107.56  3.000
 I0M  H56   C28  C29  111.27  3.000
 I0M  H55   C28  C29  110.84  3.000
 I0M  N27   C28  C29  110.83  3.000
 I0M  CL13  C11  C12  119.15  3.000
 I0M  C12   C11  C10  121.91  3.000
 I0M  CL13  C11  C10  118.94  3.000
 I0M  H44   C12  C11  120.33  3.000
 I0M  H44   C12  C7   120.16  3.000
 I0M  C11   C12  C7   119.51  3.000
 I0M  O17   C18  C23  121.02  3.000
 I0M  O17   C18  C19  122.26  3.000
 I0M  C23   C18  C19  116.69  3.000
 I0M  H48   C19  N20  117.10  3.000
 I0M  H48   C19  C18  120.98  3.000
 I0M  N20   C19  C18  121.92  3.000
 I0M  O17   C2   C3   116.94  3.000
 I0M  C3    C2   N1   123.97  3.000
 I0M  O17   C2   N1   119.10  3.000
 I0M  H49   C23  N22  117.23  3.000
 I0M  H49   C23  C18  120.81  3.000
 I0M  N22   C23  C18  121.96  3.000
 I0M  H50   C25  H51  107.65  3.000
 I0M  H50   C25  N24  110.22  3.000
 I0M  H51   C25  N24  110.35  3.000
 I0M  H50   C25  C26  109.84  3.000
 I0M  H51   C25  C26  108.39  3.000
 I0M  N24   C25  C26  110.33  3.000
 I0M  H57   C29  H58  107.67  3.000
 I0M  H57   C29  N24  110.42  3.000
 I0M  H58   C29  N24  110.19  3.000
 I0M  H57   C29  C28  108.29  3.000
 I0M  H58   C29  C28  109.88  3.000
 I0M  N24   C29  C28  110.33  3.000
 I0M  H40   C3   C2   121.31  3.000
 I0M  H40   C3   C4   121.80  3.000
 I0M  C2    C3   C4   116.89  3.000
 I0M  H60   C30  H59  110.18  3.000
 I0M  H60   C30  H61  110.17  3.000
 I0M  H59   C30  H61  110.00  3.000
 I0M  H60   C30  N27  108.74  3.000
 I0M  H59   C30  N27  108.89  3.000
 I0M  H61   C30  N27  108.83  3.000
 I0M  H63   C31  H62  109.40  3.000
 I0M  H63   C31  N16  107.65  3.000
 I0M  H62   C31  N16  108.49  3.000
 I0M  H63   C31  C32  110.37  3.000
 I0M  H62   C31  C32  114.55  3.000
 I0M  N16   C31  C32  106.10  3.000
 I0M  H64   C32  O35  110.46  3.000
 I0M  H64   C32  C33  110.09  3.000
 I0M  O35   C32  C33  113.87  3.000
 I0M  H64   C32  C31  110.36  3.000
 I0M  O35   C32  C31  107.27  3.000
 I0M  C33   C32  C31  104.58  3.000
 I0M  H65   C33  H66  107.47  3.000
 I0M  H65   C33  C34  109.90  3.000
 I0M  H66   C33  C34  111.93  3.000
 I0M  H65   C33  C32  110.37  3.000
 I0M  H66   C33  C32  112.73  3.000
 I0M  C34   C33  C32  104.46  3.000
 I0M  H67   C34  H68  109.67  3.000
 I0M  H67   C34  N16  107.11  3.000
 I0M  H68   C34  N16  109.84  3.000
 I0M  H67   C34  C33  112.62  3.000
 I0M  H68   C34  C33  115.00  3.000
 I0M  N16   C34  C33  102.06  3.000
 I0M  O39   C37  O38  128.24  3.000
 I0M  O39   C37  C36  118.26  3.000
 I0M  O38   C37  C36  113.51  3.000
 I0M  CL14  C9   C10  118.98  3.000
 I0M  CL14  C9   C8   119.10  3.000
 I0M  C10   C9   C8   121.92  3.000
 I0M  H47   N16  C34  107.48  3.000
 I0M  H47   N16  C31  107.41  3.000
 I0M  C34   N16  C31  105.01  3.000
 I0M  H47   N16  C15  107.95  3.000
 I0M  C31   N16  C15  113.04  3.000
 I0M  C34   N16  C15  115.56  3.000
 I0M  C19   N20  C21  117.31  3.000
 I0M  C23   N22  C21  117.26  3.000
 I0M  C29   N24  C25  113.68  3.000
 I0M  C29   N24  C21  122.78  3.000
 I0M  C25   N24  C21  122.59  3.000
 I0M  H54   N27  C30  107.29  3.000
 I0M  H54   N27  C28  107.80  3.000
 I0M  C30   N27  C28  111.62  3.000
 I0M  H54   N27  C26  107.77  3.000
 I0M  C28   N27  C26  110.45  3.000
 I0M  C30   N27  C26  111.71  3.000
 I0M  C2    O17  C18  118.14  3.000
 I0M  C36   O35  C32  113.49  3.000
 I0M  H70   C36  H69  106.09  3.000
 I0M  H70   C36  O35  110.29  3.000
 I0M  H69   C36  O35  111.22  3.000
 I0M  H70   C36  C37  108.52  3.000
 I0M  H69   C36  C37  108.53  3.000
 I0M  O35   C36  C37  111.98  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
 I0M  CONST_01  C4    C3   C2   N1      0.00   0.0  0
 I0M  CONST_04  C4    C5   C6   N1      0.00   0.0  0
 I0M  CONST_05  C7    C6   C5   C4    180.00   0.0  0
 I0M  CONST_06  C2    N1   C6   C5      0.00   0.0  0
 I0M  CONST_09  C2    C3   C4   C5      0.00   0.0  0
 I0M  CONST_10  C3    C2   N1   C6      0.00   0.0  0
 I0M  CONST_11  C11   C12  C7   C6    180.00   0.0  0
 I0M  CONST_12  C9    C8   C7   C6    180.00   0.0  0
 I0M  CONST_13  C3    C4   C5   C6      0.00   0.0  0
 I0M  CONST_14  C10   C11  C12  C7      0.00   0.0  0
 I0M  CONST_15  C2    N1   C6   C7    180.00   0.0  0
 I0M  CONST_16  C10   C9   C8   C7      0.00   0.0  0
 I0M  CONST_17  C11   C12  C7   C8      0.00   0.0  0
 I0M  CONST_18  C11   C10  C9   C8      0.00   0.0  0
 I0M  CONST_19  C18   C23  N22  C21     0.00   0.0  0
 I0M  CONST_20  C18   C19  N20  C21     0.00   0.0  0
 I0M  CONST_21  C9    C10  C11  C12     0.00   0.0  0
 I0M  CONST_22  C9    C8   C7   C12     0.00   0.0  0
 I0M  CONST_23  N22   C21  N20  C19     0.00   0.0  0
 I0M  CONST_24  N22   C23  C18  C19     0.00   0.0  0
 I0M  CONST_25  N20   C21  N22  C23     0.00   0.0  0
 I0M  CONST_26  N20   C19  C18  C23     0.00   0.0  0
 I0M  CONST_27  N24   C21  N20  C19   180.00   0.0  0
 I0M  CONST_28  N24   C21  N22  C23   180.00   0.0  0
 I0M  CONST_29  O17   C2   C3   C4    180.00   0.0  0
 I0M  CONST_30  O17   C2   N1   C6    180.00   0.0  0
 I0M  CONST_31  C15   C4   C5   C6    180.00   0.0  0
 I0M  CONST_32  CL13  C11  C12  C7    180.00   0.0  0
 I0M  CONST_33  CL14  C9   C8   C7    180.00   0.0  0
 I0M  CONST_34  C2    C3   C4   C15   180.00   0.0  0
 I0M  CONST_35  CL14  C9   C10  C11   180.00   0.0  0
 I0M  CONST_36  CL13  C11  C10  C9    180.00   0.0  0
 I0M  CONST_37  O17   C18  C19  N20   180.00   0.0  0
 I0M  CONST_38  O17   C18  C23  N22   180.00   0.0  0
 I0M  CONST_39  H40   C3   C2   N1    180.00   0.0  0
 I0M  CONST_40  H41   C5   C6   N1    180.00   0.0  0
 I0M  CONST_41  H40   C3   C4   C5    180.00   0.0  0
 I0M  CONST_42  H44   C12  C7   C6      0.00   0.0  0
 I0M  CONST_43  H42   C8   C7   C6      0.00   0.0  0
 I0M  CONST_44  H41   C5   C6   C7      0.00   0.0  0
 I0M  CONST_45  H44   C12  C7   C8    180.00   0.0  0
 I0M  CONST_46  H43   C10  C9   C8    180.00   0.0  0
 I0M  CONST_47  H44   C12  C11  C10   180.00   0.0  0
 I0M  CONST_48  H42   C8   C9   C10   180.00   0.0  0
 I0M  CONST_49  H49   C23  N22  C21   180.00   0.0  0
 I0M  CONST_50  H48   C19  N20  C21   180.00   0.0  0
 I0M  CONST_51  H43   C10  C11  C12   180.00   0.0  0
 I0M  CONST_52  H42   C8   C7   C12   180.00   0.0  0
 I0M  CONST_53  H49   C23  C18  C19   180.00   0.0  0
 I0M  CONST_54  H48   C19  C18  C23   180.00   0.0  0
 I0M  CONST_55  H41   C5   C4   C3    180.00   0.0  0
 I0M  Var_01    C26   C25  N24  C21   133.68  30.0  1
 I0M  Var_02    C28   C29  N24  C21  -133.87  30.0  1
 I0M  Var_03    C29   N24  C25  C26   -57.21  30.0  1
 I0M  Var_04    C25   N24  C29  C28    57.04  30.0  1
 I0M  Var_05    N22   C21  N24  C25    -5.97  30.0  2
 I0M  Var_06    N20   C21  N24  C25   174.54  30.0  2
 I0M  Var_07    N22   C21  N24  C29  -174.10  30.0  2
 I0M  Var_08    N20   C21  N24  C29     6.41  30.0  2
 I0M  Var_09    N16   C34  C33  C32    39.41  30.0  1
 I0M  Var_10    N27   C26  C25  N24    55.44  30.0  1
 I0M  Var_11    N27   C28  C29  N24   -55.17  30.0  1
 I0M  Var_12    C18   O17  C2   N1     -3.12  30.0  1
 I0M  Var_13    N16   C15  C4   C5    -78.12  30.0  2
 I0M  Var_14    C3    C2   O17  C18   176.76  30.0  2
 I0M  Var_15    C2    O17  C18  C19   -75.93  30.0  2
 I0M  Var_16    C23   C18  O17  C2    105.86  30.0  1
 I0M  Var_17    N16   C15  C4   C3    102.68  30.0  2
 I0M  Var_18    H51   C25  N24  C21    13.93  30.0  1
 I0M  Var_19    H50   C25  N24  C21  -104.84  30.0  1
 I0M  Var_20    H58   C29  N24  C21   104.62  30.0  1
 I0M  Var_21    H57   C29  N24  C21   -14.20  30.0  1
 I0M  Var_22    H58   C29  N24  C25   -64.47  30.0  1
 I0M  Var_23    H57   C29  N24  C25   176.71  30.0  1
 I0M  Var_24    H51   C25  N24  C29  -176.96  30.0  1
 I0M  Var_25    H50   C25  N24  C29    64.28  30.0  1
 I0M  Var_26    H68   C34  C33  C32   158.26  30.0  1
 I0M  Var_27    H67   C34  C33  C32   -75.10  30.0  1
 I0M  Var_28    H66   C33  C34  N16   161.67  30.0  1
 I0M  Var_29    H65   C33  C34  N16   -78.99  30.0  1
 I0M  Var_30    H53   C26  C25  N24   -63.25  30.0  1
 I0M  Var_31    H52   C26  C25  N24   174.88  30.0  1
 I0M  Var_32    H55   C28  C29  N24  -174.52  30.0  1
 I0M  Var_33    H56   C28  C29  N24    63.64  30.0  1
 I0M  Var_34    H51   C25  C26  N27   176.37  30.0  1
 I0M  Var_35    H50   C25  C26  N27   -66.26  30.0  1
 I0M  Var_36    H58   C29  C28  N27    66.52  30.0  1
 I0M  Var_37    H57   C29  C28  N27  -176.12  30.0  1
 I0M  Var_38    H45   C15  C4   C5     40.68  30.0  2
 I0M  Var_39    H46   C15  C4   C5    162.04  30.0  2
 I0M  Var_40    H45   C15  C4   C3   -138.52  30.0  2
 I0M  Var_41    H46   C15  C4   C3    -17.16  30.0  2
 I0M  Var_42    C37   C36  O35  C32   172.62  30.0  3
 I0M  Var_43    H69   C36  O35  C32   -65.76  30.0  3
 I0M  Var_44    H70   C36  O35  C32    51.66  30.0  3
 I0M  Var_45    O38   C37  C36  O35  -178.71  30.0  3
 I0M  Var_46    O39   C37  C36  O35     1.09  30.0  3
 I0M  Var_47    H69   C36  C37  O38    58.13  30.0  2
 I0M  Var_48    H70   C36  C37  O38   -56.74  30.0  2
 I0M  Var_49    H69   C36  C37  O39  -122.07  30.0  2
 I0M  Var_50    H70   C36  C37  O39   123.07  30.0  2

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
 I0M  chir_01  C32  C33  C31  O35  negativ
 I0M  chir_02  N16  C34  C15  C31  negativ
 I0M  chir_03  N27  C30  C26  C28  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
 I0M  plan-1  N1    0.020
 I0M  plan-1  C4    0.020
 I0M  plan-1  C5    0.020
 I0M  plan-1  C6    0.020
 I0M  plan-1  C7    0.020
 I0M  plan-1  C15   0.020
 I0M  plan-1  C2    0.020
 I0M  plan-1  C3    0.020
 I0M  plan-1  O17   0.020
 I0M  plan-1  H41   0.020
 I0M  plan-1  H40   0.020
 I0M  plan-2  C21   0.020
 I0M  plan-2  C18   0.020
 I0M  plan-2  C19   0.020
 I0M  plan-2  C23   0.020
 I0M  plan-2  N20   0.020
 I0M  plan-2  N22   0.020
 I0M  plan-2  N24   0.020
 I0M  plan-2  O17   0.020
 I0M  plan-2  H48   0.020
 I0M  plan-2  H49   0.020
 I0M  plan-3  C6    0.020
 I0M  plan-3  C7    0.020
 I0M  plan-3  C8    0.020
 I0M  plan-3  C10   0.020
 I0M  plan-3  C11   0.020
 I0M  plan-3  C12   0.020
 I0M  plan-3  C9    0.020
 I0M  plan-3  CL13  0.020
 I0M  plan-3  CL14  0.020
 I0M  plan-3  H42   0.020
 I0M  plan-3  H43   0.020
 I0M  plan-3  H44   0.020
 I0M  plan-4  C37   0.020
 I0M  plan-4  O38   0.020
 I0M  plan-4  O39   0.020
 I0M  plan-4  C36   0.020

