# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 08:04:50 2020
#   Inital geometry file: a 188 line input string
#   Ligand name: N-[2-(2,4-dichlorophenyl)ethyl]-2-{8-[(2,4-dimethoxyphenyl)carbonyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]dec-3-yl}acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(C(=O)N2CCC3(CC2)N(CN(CC(=O)NCCc4ccc(Cl)cc4Cl)C3=O)c5ccccc5)c(OC)c1
#
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
 3II  3II  N-[2-(2,4-dichlorophenyl)ethyl]-2-{8-[(2,4-dimethoxyphenyl)carbonyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]dec-3-yl}acetamide  ligand  77  43  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3II
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
 3II  C1    C   CR16  0  -0.234  -4.2665  -3.4911   1.2997
 3II  C2    C   CR6   0  -0.214  -4.4979  -2.1973   0.8729
 3II  C3    C   C     0   0.511  -4.4598  -1.0656   1.8554
 3II  C4    C   CR6   0   0.423  -4.8795  -1.9844  -0.4578
 3II  O5    O   O2    0  -0.470  -4.8912  -5.3223  -1.8016
 3II  C6    C   CH3   0  -0.437  -4.6593  -6.6636  -1.4172
 3II  O7    O   O     0  -0.491  -5.4207  -0.8734   2.5903
 3II  N8    N   NR6   0  -0.431  -3.3315  -0.3359   1.9095
 3II  C9    C   C     0  -0.441  -1.9412   0.7485   0.2148
 3II  C10   C   C     0  -0.309  -2.1824  -0.5074   1.0425
 3II  C11   C   C     0  -0.314  -3.1810   0.7520   2.8580
 3II  C12   C   CR6   0  -0.028  -1.8882   2.0389   1.0591
 3II  C13   C   C     0  -0.441  -2.9880   2.0805   2.1364
 3II  C14   C   C     0   0.591  -0.5226   2.1097   1.7315
 3II  C15   C   CR16  0  -0.483  -4.9988  -3.0552  -1.3295
 3II  C16   C   CR6   0   0.406  -4.7477  -4.3554  -0.8791
 3II  O17   O   O2    0  -0.468  -5.1032  -0.7040  -0.8033
 3II  C18   C   CH3   0  -0.444  -5.4717  -0.4178  -2.1392
 3II  C19   C   CR16  0  -0.408  -4.3773  -4.5799   0.4416
 3II  N20   N   NT    0  -0.595  -1.8668   3.2379   0.2301
 3II  N21   N   NT    0  -0.473   0.1199   3.2006   1.2910
 3II  O22   O   O     0  -0.467  -0.0782   1.3132   2.5367
 3II  C23   C   CH2   0  -0.069  -0.5879   3.9055   0.2628
 3II  C24   C   CR6   0   0.412  -2.8234   3.6592  -0.6654
 3II  C25   C   CH2   0  -0.455   1.5219   3.3878   1.5002
 3II  C26   C   CR16  0  -0.374  -2.5630   4.7761  -1.4811
 3II  C27   C   CR16  0  -0.341  -4.0766   3.0387  -0.8155
 3II  C28   C   CR16  0  -0.254  -5.0101   3.5277  -1.7158
 3II  C29   C   C     0   0.549   2.3343   2.4344   0.6223
 3II  C30   C   CR16  0  -0.294  -4.7445   4.6351  -2.5085
 3II  C31   C   CR16  0  -0.237  -3.5076   5.2482  -2.3787
 3II  O32   O   O     0  -0.474   1.8052   1.7510  -0.2370
 3II  N33   N   NH1   0  -0.634   3.6518   2.4472   0.8680
 3II  C34   C   CH2   0  -0.278   4.5949   1.6035   0.1720
 3II  C35   C   CH2   0  -0.522   4.7645   0.2361   0.8434
 3II  C36   C   CR6   0   0.213   5.7558  -0.6151   0.1067
 3II  C37   C   CR16  0  -0.333   7.0823  -0.6736   0.5283
 3II  C38   C   CR16  0  -0.185   8.0404  -1.4185  -0.1394
 3II  C39   C   CR6   0  -0.067   7.6645  -2.1297  -1.2664
 3II  CL40  CL  CL    0  -0.118   8.8398  -3.0734  -2.1157
 3II  C41   C   CR16  0  -0.148   6.3593  -2.1028  -1.7270
 3II  C42   C   CR6   0  -0.124   5.4273  -1.3443  -1.0345
 3II  CL43  CL  CL    0  -0.112   3.7998  -1.3312  -1.6323
 3II  H1    H   HCR6  0   0.266  -3.9785  -3.6684   2.3287
 3II  H6    H   HCH3  0   0.230  -3.6287  -6.8216  -1.0895
 3II  H6A   H   HCH3  0   0.230  -5.3355  -6.9819  -0.6201
 3II  H6B   H   HCH3  0   0.261  -4.8452  -7.2733  -2.2977
 3II  H9    H   H     0   0.260  -1.0065   0.6450  -0.3415
 3II  H9A   H   H     0   0.262  -2.7356   0.8361  -0.5254
 3II  H10   H   H     0   0.258  -1.3100  -0.7374   1.6569
 3II  H10A  H   H     0   0.276  -2.3334  -1.3545   0.3784
 3II  H11   H   H     0   0.269  -4.0636   0.8064   3.4891
 3II  H11A  H   H     0   0.255  -2.3310   0.5328   3.5064
 3II  H13   H   H     0   0.261  -3.9379   2.3646   1.6869
 3II  H13A  H   H     0   0.260  -2.7557   2.8595   2.8665
 3II  H15   H   HCR6  0   0.289  -5.2863  -2.9157  -2.3633
 3II  H18   H   HCH3  0   0.237  -6.4075  -0.9093  -2.4147
 3II  H18A  H   HCH3  0   0.261  -5.6098   0.6582  -2.1988
 3II  H18B  H   HCH3  0   0.234  -4.6926  -0.7118  -2.8465
 3II  H19   H   HCR6  0   0.279  -4.1752  -5.5713   0.8209
 3II  H23   H   HCH2  0   0.240  -0.0548   3.8444  -0.6954
 3II  H23A  H   HCH2  0   0.248  -0.6883   4.9653   0.5232
 3II  H25   H   HCH2  0   0.310   1.7876   4.4200   1.2628
 3II  H25A  H   HCH2  0   0.300   1.7676   3.2355   2.5524
 3II  H26   H   HCR6  0   0.272  -1.6155   5.2942  -1.4295
 3II  H27   H   HCR6  0   0.256  -4.3516   2.1692  -0.2384
 3II  H28   H   HCR6  0   0.253  -5.9675   3.0270  -1.7910
 3II  H30   H   HCR6  0   0.247  -5.4804   5.0082  -3.2076
 3II  H31   H   HCR6  0   0.254  -3.2626   6.1124  -2.9832
 3II  HN33  H   HNH1  0   0.406   3.9955   2.9911   1.6439
 3II  H34   H   HCH2  0   0.252   4.2641   1.4811  -0.8586
 3II  H34A  H   HCH2  0   0.262   5.5530   2.1230   0.1431
 3II  H35   H   HCH2  0   0.263   5.1098   0.3828   1.8684
 3II  H35A  H   HCH2  0   0.260   3.7950  -0.2610   0.9025
 3II  H37   H   HCR6  0   0.271   7.3732  -0.1236   1.4147
 3II  H38   H   HCR6  0   0.285   9.0606  -1.4458   0.2159
 3II  H41   H   HCR6  0   0.300   6.0702  -2.6590  -2.6077

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
 3II  C1    C2    aromatic  1.382  0.020  1.382
 3II  C1    H1    single    0.930  0.020  1.080
 3II  C2    C3    single    1.499  0.020  1.499
 3II  C2    C4    aromatic  1.401  0.020  1.401
 3II  C3    O7    double    1.225  0.020  1.225
 3II  C4    O17   single    1.345  0.020  1.345
 3II  O5    C16   single    1.344  0.020  1.344
 3II  O5    C6    single    1.414  0.020  1.414
 3II  C6    H6    single    0.970  0.020  1.090
 3II  C6    H6A   single    0.970  0.020  1.090
 3II  C6    H6B   single    0.970  0.020  1.090
 3II  N8    C3    single    1.345  0.020  1.345
 3II  N8    C11   single    1.451  0.020  1.451
 3II  C9    C12   single    1.543  0.020  1.543
 3II  C9    H9    single    0.970  0.020  1.090
 3II  C9    H9A   single    0.970  0.020  1.090
 3II  C10   N8    single    1.450  0.020  1.450
 3II  C10   C9    single    1.523  0.020  1.523
 3II  C10   H10   single    0.970  0.020  1.090
 3II  C10   H10A  single    0.970  0.020  1.090
 3II  C11   C13   single    1.524  0.020  1.524
 3II  C11   H11   single    0.970  0.020  1.090
 3II  C11   H11A  single    0.970  0.020  1.090
 3II  C12   N20   single    1.458  0.020  1.458
 3II  C12   C13   single    1.540  0.020  1.540
 3II  C13   H13   single    0.970  0.020  1.090
 3II  C13   H13A  single    0.970  0.020  1.090
 3II  C14   C12   single    1.524  0.020  1.524
 3II  C15   C4    aromatic  1.386  0.020  1.386
 3II  C15   H15   single    0.930  0.020  1.080
 3II  C16   C15   aromatic  1.399  0.020  1.399
 3II  O17   C18   single    1.415  0.020  1.415
 3II  C18   H18   single    0.970  0.020  1.090
 3II  C18   H18A  single    0.970  0.020  1.090
 3II  C18   H18B  single    0.970  0.020  1.090
 3II  C19   C1    aromatic  1.391  0.020  1.391
 3II  C19   C16   aromatic  1.390  0.020  1.390
 3II  C19   H19   single    0.930  0.020  1.080
 3II  N20   C24   single    1.376  0.020  1.376
 3II  N21   C14   single    1.340  0.020  1.340
 3II  N21   C23   single    1.434  0.020  1.434
 3II  O22   C14   double    1.217  0.020  1.217
 3II  C23   N20   single    1.443  0.020  1.443
 3II  C23   H23   single    0.970  0.020  1.090
 3II  C23   H23A  single    0.970  0.020  1.090
 3II  C24   C26   aromatic  1.407  0.020  1.407
 3II  C24   C27   aromatic  1.406  0.020  1.406
 3II  C25   N21   single    1.430  0.020  1.430
 3II  C25   C29   single    1.530  0.020  1.530
 3II  C25   H25   single    0.970  0.020  1.090
 3II  C25   H25A  single    0.970  0.020  1.090
 3II  C26   C31   aromatic  1.386  0.020  1.386
 3II  C26   H26   single    0.930  0.020  1.080
 3II  C27   C28   aromatic  1.386  0.020  1.386
 3II  C27   H27   single    0.930  0.020  1.080
 3II  C28   C30   aromatic  1.388  0.020  1.388
 3II  C28   H28   single    0.930  0.020  1.080
 3II  C29   O32   double    1.219  0.020  1.219
 3II  C30   H30   single    0.930  0.020  1.080
 3II  C31   C30   aromatic  1.387  0.020  1.387
 3II  C31   H31   single    0.930  0.020  1.080
 3II  N33   C29   single    1.340  0.020  1.340
 3II  N33   C34   single    1.444  0.020  1.444
 3II  N33   HN33  single    0.860  0.020  1.020
 3II  C34   H34   single    0.970  0.020  1.090
 3II  C34   H34A  single    0.970  0.020  1.090
 3II  C35   C34   single    1.533  0.020  1.533
 3II  C35   H35   single    0.970  0.020  1.090
 3II  C35   H35A  single    0.970  0.020  1.090
 3II  C36   C35   single    1.500  0.020  1.500
 3II  C36   C37   aromatic  1.393  0.020  1.393
 3II  C37   H37   single    0.930  0.020  1.080
 3II  C38   C37   aromatic  1.385  0.020  1.385
 3II  C38   H38   single    0.930  0.020  1.080
 3II  C39   C38   aromatic  1.385  0.020  1.385
 3II  CL40  C39   single    1.730  0.020  1.730
 3II  C41   C39   aromatic  1.384  0.020  1.384
 3II  C41   C42   aromatic  1.387  0.020  1.387
 3II  C41   H41   single    0.930  0.020  1.080
 3II  C42   C36   aromatic  1.394  0.020  1.394
 3II  CL43  C42   single    1.734  0.020  1.734

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
 3II  H1    C1   C19   118.63  3.000
 3II  C19   C1   C2    121.94  3.000
 3II  H1    C1   C2    119.42  3.000
 3II  C4    C2   C3    120.99  3.000
 3II  C4    C2   C1    118.78  3.000
 3II  C3    C2   C1    120.00  3.000
 3II  N8    C3   O7    123.30  3.000
 3II  N8    C3   C2    117.21  3.000
 3II  O7    C3   C2    119.45  3.000
 3II  O17   C4   C15   124.03  3.000
 3II  C15   C4   C2    120.24  3.000
 3II  O17   C4   C2    115.73  3.000
 3II  C16   O5   C6    118.56  3.000
 3II  H6B   C6   H6A   108.77  3.000
 3II  H6B   C6   H6    108.85  3.000
 3II  H6A   C6   H6    108.83  3.000
 3II  H6B   C6   O5    106.48  3.000
 3II  H6A   C6   O5    111.90  3.000
 3II  H6    C6   O5    111.91  3.000
 3II  C11   N8   C10   113.42  3.000
 3II  C10   N8   C3    125.23  3.000
 3II  C11   N8   C3    121.34  3.000
 3II  H9A   C9   H9    106.59  3.000
 3II  H9A   C9   C12   109.24  3.000
 3II  H9    C9   C12   109.17  3.000
 3II  H9A   C9   C10   108.67  3.000
 3II  H9    C9   C10   109.52  3.000
 3II  C12   C9   C10   113.43  3.000
 3II  H10A  C10  H10   106.90  3.000
 3II  H10A  C10  C9    109.43  3.000
 3II  H10   C10  C9    110.67  3.000
 3II  H10A  C10  N8    110.33  3.000
 3II  H10   C10  N8    108.77  3.000
 3II  C9    C10  N8    110.67  3.000
 3II  H11A  C11  H11   107.31  3.000
 3II  H11A  C11  C13   110.96  3.000
 3II  H11   C11  C13   109.53  3.000
 3II  H11A  C11  N8    108.57  3.000
 3II  H11   C11  N8    109.45  3.000
 3II  C13   C11  N8    110.93  3.000
 3II  N20   C12  C14   101.51  3.000
 3II  C14   C12  C13   109.27  3.000
 3II  N20   C12  C13   112.71  3.000
 3II  C14   C12  C9    108.12  3.000
 3II  C13   C12  C9    112.39  3.000
 3II  N20   C12  C9    112.16  3.000
 3II  H13A  C13  H13   105.99  3.000
 3II  H13A  C13  C12   109.56  3.000
 3II  H13   C13  C12   109.96  3.000
 3II  H13A  C13  C11   109.39  3.000
 3II  H13   C13  C11   108.21  3.000
 3II  C12   C13  C11   113.46  3.000
 3II  O22   C14  N21   125.12  3.000
 3II  O22   C14  C12   126.08  3.000
 3II  N21   C14  C12   108.80  3.000
 3II  H15   C15  C16   118.37  3.000
 3II  C16   C15  C4    120.02  3.000
 3II  H15   C15  C4    121.61  3.000
 3II  C19   C16  C15   120.26  3.000
 3II  C19   C16  O5    124.37  3.000
 3II  C15   C16  O5    115.38  3.000
 3II  C18   O17  C4    118.58  3.000
 3II  H18B  C18  H18A  108.76  3.000
 3II  H18B  C18  H18   109.06  3.000
 3II  H18A  C18  H18   108.83  3.000
 3II  H18B  C18  O17   111.79  3.000
 3II  H18A  C18  O17   106.57  3.000
 3II  H18   C18  O17   111.73  3.000
 3II  H19   C19  C16   122.11  3.000
 3II  H19   C19  C1    119.13  3.000
 3II  C16   C19  C1    118.76  3.000
 3II  C24   N20  C23   119.28  3.000
 3II  C23   N20  C12   112.37  3.000
 3II  C24   N20  C12   127.70  3.000
 3II  C25   N21  C23   121.65  3.000
 3II  C25   N21  C14   121.90  3.000
 3II  C23   N21  C14   113.53  3.000
 3II  H23A  C23  H23   107.80  3.000
 3II  H23A  C23  N21   110.51  3.000
 3II  H23   C23  N21   111.03  3.000
 3II  H23A  C23  N20   111.81  3.000
 3II  H23   C23  N20   112.62  3.000
 3II  N21   C23  N20   103.08  3.000
 3II  C27   C24  C26   116.94  3.000
 3II  C27   C24  N20   123.62  3.000
 3II  C26   C24  N20   119.44  3.000
 3II  H25A  C25  H25   106.67  3.000
 3II  H25A  C25  C29   110.30  3.000
 3II  H25   C25  C29   109.58  3.000
 3II  H25A  C25  N21   110.10  3.000
 3II  H25   C25  N21   109.30  3.000
 3II  C29   C25  N21   110.80  3.000
 3II  H26   C26  C31   117.71  3.000
 3II  H26   C26  C24   120.98  3.000
 3II  C31   C26  C24   121.31  3.000
 3II  H27   C27  C28   117.39  3.000
 3II  H27   C27  C24   121.69  3.000
 3II  C28   C27  C24   120.92  3.000
 3II  H28   C28  C30   119.90  3.000
 3II  H28   C28  C27   118.52  3.000
 3II  C30   C28  C27   121.59  3.000
 3II  N33   C29  O32   124.15  3.000
 3II  N33   C29  C25   114.26  3.000
 3II  O32   C29  C25   121.57  3.000
 3II  H30   C30  C31   120.99  3.000
 3II  C31   C30  C28   118.04  3.000
 3II  H30   C30  C28   120.96  3.000
 3II  H31   C31  C30   120.16  3.000
 3II  H31   C31  C26   118.64  3.000
 3II  C30   C31  C26   121.20  3.000
 3II  HN33  N33  C34   117.62  3.000
 3II  HN33  N33  C29   118.78  3.000
 3II  C34   N33  C29   123.23  3.000
 3II  H34A  C34  H34   107.18  3.000
 3II  H34A  C34  C35   109.84  3.000
 3II  H34   C34  C35   110.35  3.000
 3II  C35   C34  N33   112.48  3.000
 3II  H34A  C34  N33   107.95  3.000
 3II  H34   C34  N33   108.86  3.000
 3II  H35A  C35  H35   106.94  3.000
 3II  H35A  C35  C36   110.81  3.000
 3II  H35   C35  C36   109.17  3.000
 3II  C36   C35  C34   111.36  3.000
 3II  H35A  C35  C34   109.38  3.000
 3II  H35   C35  C34   109.05  3.000
 3II  C42   C36  C37   116.76  3.000
 3II  C42   C36  C35   122.92  3.000
 3II  C37   C36  C35   120.30  3.000
 3II  H37   C37  C38   118.81  3.000
 3II  C38   C37  C36   122.37  3.000
 3II  H37   C37  C36   118.82  3.000
 3II  H38   C38  C39   120.73  3.000
 3II  C39   C38  C37   118.74  3.000
 3II  H38   C38  C37   120.53  3.000
 3II  C41   C39  CL40  119.20  3.000
 3II  C41   C39  C38   121.11  3.000
 3II  CL40  C39  C38   119.69  3.000
 3II  H41   C41  C42   120.56  3.000
 3II  H41   C41  C39   120.88  3.000
 3II  C42   C41  C39   118.56  3.000
 3II  CL43  C42  C41   117.57  3.000
 3II  CL43  C42  C36   119.97  3.000
 3II  C41   C42  C36   122.46  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
 3II  CONST_01  C15   C4   C2   C1       0.00   0.0  0
 3II  CONST_02  C15   C16  C19  C1       0.00   0.0  0
 3II  CONST_03  C16   C19  C1   C2       0.00   0.0  0
 3II  CONST_04  C16   C15  C4   C2       0.00   0.0  0
 3II  CONST_05  C19   C1   C2   C4       0.00   0.0  0
 3II  CONST_06  C19   C16  C15  C4       0.00   0.0  0
 3II  CONST_07  C30   C31  C26  C24      0.00   0.0  0
 3II  CONST_08  C30   C28  C27  C24      0.00   0.0  0
 3II  CONST_09  C28   C27  C24  C26      0.00   0.0  0
 3II  CONST_10  C28   C30  C31  C26      0.00   0.0  0
 3II  CONST_11  C31   C26  C24  C27      0.00   0.0  0
 3II  CONST_12  C31   C30  C28  C27      0.00   0.0  0
 3II  CONST_13  C39   C38  C37  C36      0.00   0.0  0
 3II  CONST_14  C39   C41  C42  C36      0.00   0.0  0
 3II  CONST_15  C41   C42  C36  C37      0.00   0.0  0
 3II  CONST_16  C41   C39  C38  C37      0.00   0.0  0
 3II  CONST_17  C42   C36  C37  C38      0.00   0.0  0
 3II  CONST_18  C42   C41  C39  C38      0.00   0.0  0
 3II  CONST_19  C31   C26  C24  N20    180.00   0.0  0
 3II  CONST_20  C28   C27  C24  N20    180.00   0.0  0
 3II  CONST_21  C23   N21  C14  C12      0.00   0.0  0
 3II  CONST_22  O17   C4   C2   C1     180.00   0.0  0
 3II  CONST_23  O5    C16  C19  C1     180.00   0.0  0
 3II  CONST_24  C19   C1   C2   C3     180.00   0.0  0
 3II  CONST_25  C15   C4   C2   C3     180.00   0.0  0
 3II  CONST_26  O5    C16  C15  C4     180.00   0.0  0
 3II  CONST_27  O17   C4   C15  C16    180.00   0.0  0
 3II  CONST_28  C38   C37  C36  C35    180.00   0.0  0
 3II  CONST_29  C41   C42  C36  C35    180.00   0.0  0
 3II  CONST_30  CL43  C42  C36  C37    180.00   0.0  0
 3II  CONST_31  CL40  C39  C38  C37    180.00   0.0  0
 3II  CONST_32  CL43  C42  C41  C39    180.00   0.0  0
 3II  CONST_33  C42   C41  C39  CL40   180.00   0.0  0
 3II  CONST_34  C11   N8   C3   C2     180.00   0.0  0
 3II  CONST_35  C10   N8   C3   C2       0.00   0.0  0
 3II  CONST_36  C25   N21  C14  C12    180.00   0.0  0
 3II  CONST_37  C23   N21  C14  O22    180.00   0.0  0
 3II  CONST_38  H19   C19  C1   C2     180.00   0.0  0
 3II  CONST_39  H15   C15  C4   C2     180.00   0.0  0
 3II  CONST_40  H1    C1   C2   C4     180.00   0.0  0
 3II  CONST_41  H26   C26  C24  N20      0.00   0.0  0
 3II  CONST_42  H27   C27  C24  N20      0.00   0.0  0
 3II  CONST_43  H31   C31  C26  C24    180.00   0.0  0
 3II  CONST_44  H28   C28  C27  C24    180.00   0.0  0
 3II  CONST_45  H30   C30  C31  C26    180.00   0.0  0
 3II  CONST_46  H38   C38  C37  C36    180.00   0.0  0
 3II  CONST_47  H41   C41  C42  C36    180.00   0.0  0
 3II  CONST_48  H37   C37  C38  C39    180.00   0.0  0
 3II  CONST_49  C11   N8   C3   O7       0.00   0.0  0
 3II  CONST_50  C10   N8   C3   O7     180.00   0.0  0
 3II  CONST_51  C25   N21  C14  O22      0.00   0.0  0
 3II  CONST_52  C34   N33  C29  C25    180.00   0.0  0
 3II  CONST_53  C34   N33  C29  O32      0.00   0.0  0
 3II  CONST_54  HN33  N33  C29  C25      0.00   0.0  0
 3II  Var_01    C12   C13  C11  N8     -50.45  30.0  1
 3II  Var_02    C12   C9   C10  N8      51.08  30.0  1
 3II  Var_03    C24   N20  C12  C9      61.07  30.0  3
 3II  Var_04    C11   C13  C12  C9      42.45  30.0  1
 3II  Var_05    N21   C14  C12  C9     117.61  30.0  3
 3II  Var_06    C11   N8   C10  C9     -60.74  30.0  1
 3II  Var_07    C13   C11  N8   C10     60.48  30.0  1
 3II  Var_08    N20   C12  C9   C10   -171.03  30.0  1
 3II  Var_09    C26   C24  N20  C12   -173.38  30.0  2
 3II  Var_10    N21   C23  N20  C12     -8.35  30.0  1
 3II  Var_11    N20   C23  N21  C14      8.08  30.0  1
 3II  Var_12    N8    C3   C2   C1      99.45  30.0  2
 3II  Var_13    C15   C16  O5   C6    -179.73  30.0  2
 3II  Var_14    C29   C25  N21  C14     71.51  30.0  2
 3II  Var_15    C37   C36  C35  C34     96.55  30.0  2
 3II  Var_16    O32   C29  C25  N21      8.21  30.0  3
 3II  Var_17    C36   C35  C34  N33   -179.58  30.0  2
 3II  Var_18    H18   C18  O17  C4      60.79  30.0  3
 3II  Var_19    H6    C6   O5   C16    -62.13  30.0  3
 3II  Var_20    C35   C34  N33  C29    -87.85  30.0  3

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
 3II  plan-1  C1    0.020
 3II  plan-1  C2    0.020
 3II  plan-1  C3    0.020
 3II  plan-1  C4    0.020
 3II  plan-1  O5    0.020
 3II  plan-1  C15   0.020
 3II  plan-1  C16   0.020
 3II  plan-1  O17   0.020
 3II  plan-1  C19   0.020
 3II  plan-1  H1    0.020
 3II  plan-1  H15   0.020
 3II  plan-1  H19   0.020
 3II  plan-2  N20   0.020
 3II  plan-2  C24   0.020
 3II  plan-2  C26   0.020
 3II  plan-2  C27   0.020
 3II  plan-2  C28   0.020
 3II  plan-2  C30   0.020
 3II  plan-2  C31   0.020
 3II  plan-2  H26   0.020
 3II  plan-2  H27   0.020
 3II  plan-2  H28   0.020
 3II  plan-2  H30   0.020
 3II  plan-2  H31   0.020
 3II  plan-3  C35   0.020
 3II  plan-3  C36   0.020
 3II  plan-3  C37   0.020
 3II  plan-3  C38   0.020
 3II  plan-3  C39   0.020
 3II  plan-3  CL40  0.020
 3II  plan-3  C41   0.020
 3II  plan-3  C42   0.020
 3II  plan-3  CL43  0.020
 3II  plan-3  H37   0.020
 3II  plan-3  H38   0.020
 3II  plan-3  H41   0.020
 3II  plan-4  C2    0.020
 3II  plan-4  C3    0.020
 3II  plan-4  O7    0.020
 3II  plan-4  N8    0.020
 3II  plan-4  C10   0.020
 3II  plan-4  C11   0.020
 3II  plan-5  C25   0.020
 3II  plan-5  C29   0.020
 3II  plan-5  O32   0.020
 3II  plan-5  N33   0.020
 3II  plan-5  C34   0.020
 3II  plan-5  HN33  0.020
 3II  plan-6  C12   0.020
 3II  plan-6  C14   0.020
 3II  plan-6  N21   0.020
 3II  plan-6  O22   0.020
 3II  plan-6  C23   0.020
 3II  plan-6  C25   0.020

