# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 13 06:08:09 2020
#   Inital geometry file: a 199 line input string
#   Ligand name: (12S,27S)-12,27-bis(4-aminobutyl)-4,30-dimethyl-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octaazaheptacyclo[26.2.1.1~2,5~.1~6,9~.1~13,16~.1~17,20~.1~21,24~]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaene-10,25-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1oc2nc1c3oc(C)c(n3)c4occ(n4)C(=O)N[C@@H](CCCCN)c5occ(n5)c6occ(n6)c7occ(n7)C(=O)N[C@H]2CCCCN
#
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
 L2H  L2H  (12S,27S)-12,27-bis(4-aminobutyl)-4,30-dimethyl-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octaazaheptacyclo[26.2.1.1~2,5~.1~6,9~.1~13,16~.1~17,20~.1~21,24~]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaene-10,25-dione  ligand  84  50  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_L2H
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
 L2H  C32   C  CR5   0   0.509   4.4972  -0.9918  -0.6154
 L2H  C1    C  CH2   0  -0.272   4.5893   0.6549   4.5573
 L2H  C29   C  CR5   0   0.019   3.1947  -2.6456  -0.7341
 L2H  C28   C  CR5   0   0.421   1.9364  -3.3380  -0.8523
 L2H  C2    C  CH2   0  -0.424   5.5549   0.6589   3.3823
 L2H  C5    C  CH1   0  -0.187   5.1520   0.3445  -0.5011
 L2H  C30   C  CR5   0   0.358   4.4534  -3.1487  -0.6343
 L2H  C25   C  CR5   0   0.013  -0.0776  -3.9358  -0.9965
 L2H  C24   C  CR5   0   0.423  -1.5094  -3.7793  -1.0522
 L2H  C20   C  CH2   0  -0.271  -5.0576   0.2527   4.6532
 L2H  C26   C  CR5   0   0.369   0.6689  -5.0701  -1.0828
 L2H  C19   C  CH2   0  -0.424  -5.9473   0.0711   3.4336
 L2H  C22   C  CR5   0   0.017  -3.5099  -3.1084  -1.0453
 L2H  C18   C  CH2   0  -0.436  -5.1874   0.2245   2.1222
 L2H  C23   C  CR15  0   0.006  -3.5345  -4.4259  -1.3430
 L2H  C21   C  C     0   0.490  -4.6703  -2.2068  -0.9323
 L2H  C4    C  CH2   0  -0.440   5.8186   0.5179   0.8747
 L2H  C6    C  C     0   0.490   4.4653   2.5896  -1.1696
 L2H  C7    C  CR5   0   0.019   3.3031   3.4807  -1.3415
 L2H  C8    C  CR15  0   0.006   3.3157   4.7890  -1.6808
 L2H  C9    C  CR5   0   0.434   1.2990   4.1311  -1.3846
 L2H  C10   C  CR5   0   0.059  -0.1339   4.2771  -1.3326
 L2H  C31   C  CH3   0  -0.758   5.0614  -4.4956  -0.6107
 L2H  C11   C  CR15  0   0.002  -0.8851   5.3934  -1.4862
 L2H  C27   C  CH3   0  -0.759   0.3993  -6.5123  -1.2580
 L2H  C12   C  CR5   0   0.439  -2.1454   3.7013  -1.1224
 L2H  C13   C  CR5   0   0.061  -3.4008   3.0171  -0.9447
 L2H  C16   C  CH1   0  -0.191  -5.3737   0.0743  -0.4395
 L2H  C14   C  CR15  0  -0.003  -4.6548   3.5223  -0.9166
 L2H  C15   C  CR5   0   0.516  -4.7162   1.3948  -0.6629
 L2H  N9    N  NH2   0  -0.801   5.2997   0.8183   5.8178
 L2H  N10   N  NH2   0  -0.801  -5.8189   0.0834   5.8827
 L2H  N8    N  N     0  -0.434   3.2493  -1.2649  -0.7153
 L2H  N5    N  NH1   0  -0.661  -4.3661  -0.9481  -0.5837
 L2H  N7    N  N     0  -0.412   0.7491  -2.8440  -0.8456
 L2H  N3    N  N     0  -0.409  -0.9596   3.2025  -1.0988
 L2H  N6    N  N     0  -0.438  -2.2049  -2.7117  -0.8605
 L2H  N2    N  N     0  -0.435   2.0008   3.0776  -1.1543
 L2H  N1    N  NH1   0  -0.662   4.1522   1.3478  -0.7731
 L2H  N4    N  N     0  -0.433  -3.4637   1.6498  -0.7772
 L2H  O6    O  O     0  -0.402  -2.2576  -4.8550  -1.3492
 L2H  O2    O  O     0  -0.398   2.0345   5.2055  -1.7086
 L2H  O7    O  O     0  -0.424   1.9585  -4.6733  -0.9946
 L2H  O8    O  O     0  -0.415   5.2799  -2.0773  -0.5618
 L2H  O3    O  O     0  -0.397  -2.1733   5.0227  -1.3512
 L2H  O4    O  O     0  -0.393  -5.4948   2.4824  -0.7351
 L2H  O1    O  O     0  -0.482   5.6036   2.9843  -1.3773
 L2H  O5    O  O     0  -0.483  -5.8052  -2.6070  -1.1487
 L2H  HB2   H  HCH2  0   0.213   3.8930   1.4907   4.4465
 L2H  HB1   H  HCH2  0   0.188   3.9796  -0.2597   4.5130
 L2H  HC2   H  HCH2  0   0.217   6.1195   1.5967   3.3852
 L2H  HC1   H  HCH2  0   0.215   6.2879  -0.1451   3.5123
 L2H  HF    H  HCH1  0   0.307   5.9314   0.4086  -1.2670
 L2H  HD2   H  HCH2  0   0.224   4.2980  -0.4661   2.0529
 L2H  HD1   H  HCH2  0   0.223   4.0955   1.2693   1.9261
 L2H  HB2'  H  HCH2  0   0.212  -4.2685  -0.5043   4.6342
 L2H  HB1'  H  HCH2  0   0.187  -4.5497   1.2260   4.5822
 L2H  HC2'  H  HCH2  0   0.217  -6.4158  -0.9171   3.4759
 L2H  HC1'  H  HCH2  0   0.215  -6.7629   0.8024   3.4673
 L2H  HD1'  H  HCH2  0   0.223  -4.7267   1.2177   2.0883
 L2H  HD2'  H  HCH2  0   0.223  -4.3647  -0.4970   2.0956
 L2H  HL    H  HCR5  0   0.315  -4.3098  -5.1411  -1.5588
 L2H  HE1   H  HCH2  0   0.245   6.5776  -0.2600   0.9914
 L2H  HE2   H  HCH2  0   0.252   6.3580   1.4676   0.8647
 L2H  HH    H  HCR5  0   0.317   4.0855   5.5049  -1.9138
 L2H  HE1'  H  HCH2  0   0.252  -6.5918  -0.9479   0.9825
 L2H  HE2'  H  HCH2  0   0.246  -6.8913   0.7709   0.9152
 L2H  HN3   H  HCH3  0   0.274   5.3630  -4.8106  -1.6115
 L2H  HN2   H  HCH3  0   0.272   5.9458  -4.5070   0.0250
 L2H  HN1   H  HCH3  0   0.268   4.3590  -5.2315  -0.2289
 L2H  HI    H  HCR5  0   0.321  -0.6739   6.4320  -1.6776
 L2H  HM1   H  HCH3  0   0.275   0.4175  -6.7912  -2.3136
 L2H  HM3   H  HCH3  0   0.272   1.1510  -7.1088  -0.7427
 L2H  HM2   H  HCH3  0   0.270  -0.5757  -6.7784  -0.8595
 L2H  HF'   H  HCH1  0   0.309  -6.1240  -0.0654  -1.2244
 L2H  HJ    H  HCR5  0   0.321  -5.0797   4.5082  -1.0049
 L2H  HA1   H  HNH2  0   0.345   4.6332   0.8684   6.5777
 L2H  HA2   H  HNH2  0   0.337   5.8523  -0.0113   5.9983
 L2H  HA3'  H  HNH2  0   0.345  -5.1995   0.1620   6.6791
 L2H  HA2'  H  HNH2  0   0.337  -6.4773   0.8474   5.9763
 L2H  HK    H  HNH1  0   0.415  -3.3976  -0.7075  -0.4267
 L2H  HG    H  HNH1  0   0.415   3.1804   1.1185  -0.6192
 L2H  C3    C  CH2   0  -0.435   4.8463   0.4822   2.0455
 L2H  C17   C  CH2   0  -0.435  -6.0942   0.0224   0.9171

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
 L2H  N10  C20   single    1.456  0.020  1.456
 L2H  O5   C21   double    1.223  0.020  1.223
 L2H  C23  O6    aromatic  1.347  0.020  1.347
 L2H  C23  C22   aromatic  1.351  0.020  1.351
 L2H  C20  C19   single    1.520  0.020  1.520
 L2H  C21  C22   single    1.474  0.020  1.474
 L2H  C21  N5    single    1.341  0.020  1.341
 L2H  O6   C24   aromatic  1.344  0.020  1.344
 L2H  C22  N6    aromatic  1.376  0.020  1.376
 L2H  C19  C18   single    1.523  0.020  1.523
 L2H  O4   C15   aromatic  1.339  0.020  1.339
 L2H  O4   C14   aromatic  1.349  0.020  1.349
 L2H  C16  C15   single    1.492  0.020  1.492
 L2H  C16  N5    single    1.443  0.020  1.443
 L2H  C16  C17   single    1.537  0.020  1.537
 L2H  C15  N4    aromatic  1.283  0.020  1.283
 L2H  C24  N6    aromatic  1.289  0.020  1.289
 L2H  C24  C25   aromatic  1.441  0.020  1.441
 L2H  C14  C13   aromatic  1.352  0.020  1.352
 L2H  N4   C13   aromatic  1.379  0.020  1.379
 L2H  C27  C26   single    1.478  0.020  1.478
 L2H  C13  C12   aromatic  1.441  0.020  1.441
 L2H  C18  C17   single    1.522  0.020  1.522
 L2H  C25  C26   aromatic  1.361  0.020  1.361
 L2H  C25  N7    aromatic  1.378  0.020  1.378
 L2H  C26  O7    aromatic  1.352  0.020  1.352
 L2H  C12  O3    aromatic  1.341  0.020  1.341
 L2H  C12  N3    aromatic  1.287  0.020  1.287
 L2H  N7   C28   aromatic  1.286  0.020  1.286
 L2H  O3   C11   aromatic  1.347  0.020  1.347
 L2H  O7   C28   aromatic  1.343  0.020  1.343
 L2H  N3   C10   aromatic  1.375  0.020  1.375
 L2H  C28  C29   aromatic  1.441  0.020  1.441
 L2H  C11  C10   aromatic  1.354  0.020  1.354
 L2H  C10  C9    aromatic  1.441  0.020  1.441
 L2H  C29  N8    aromatic  1.382  0.020  1.382
 L2H  C29  C30   aromatic  1.359  0.020  1.359
 L2H  C9   N2    aromatic  1.287  0.020  1.287
 L2H  C9   O2    aromatic  1.342  0.020  1.342
 L2H  C31  C30   single    1.478  0.020  1.478
 L2H  N8   C32   aromatic  1.281  0.020  1.281
 L2H  N2   C7    aromatic  1.376  0.020  1.376
 L2H  C30  O8    aromatic  1.355  0.020  1.355
 L2H  O2   C8    aromatic  1.347  0.020  1.347
 L2H  C7   C8    aromatic  1.352  0.020  1.352
 L2H  C7   C6    single    1.475  0.020  1.475
 L2H  C32  O8    aromatic  1.339  0.020  1.339
 L2H  C32  C5    single    1.493  0.020  1.493
 L2H  N1   C6    single    1.341  0.020  1.341
 L2H  N1   C5    single    1.442  0.020  1.442
 L2H  C6   O1    double    1.222  0.020  1.222
 L2H  C5   C4    single    1.539  0.020  1.539
 L2H  C4   C3    single    1.522  0.020  1.522
 L2H  C2   C3    single    1.523  0.020  1.523
 L2H  C2   C1    single    1.521  0.020  1.521
 L2H  N9   C1    single    1.456  0.020  1.456
 L2H  C1   HB2   single    0.970  0.020  1.090
 L2H  C1   HB1   single    0.970  0.020  1.090
 L2H  C2   HC2   single    0.970  0.020  1.090
 L2H  C2   HC1   single    0.970  0.020  1.090
 L2H  C5   HF    single    0.970  0.020  1.090
 L2H  C3   HD2   single    0.970  0.020  1.090
 L2H  C3   HD1   single    0.970  0.020  1.090
 L2H  C20  HB2'  single    0.970  0.020  1.090
 L2H  C20  HB1'  single    0.970  0.020  1.090
 L2H  C19  HC2'  single    0.970  0.020  1.090
 L2H  C19  HC1'  single    0.970  0.020  1.090
 L2H  C18  HD1'  single    0.970  0.020  1.090
 L2H  C18  HD2'  single    0.970  0.020  1.090
 L2H  C23  HL    single    0.930  0.020  1.080
 L2H  C4   HE1   single    0.970  0.020  1.090
 L2H  C4   HE2   single    0.970  0.020  1.090
 L2H  C8   HH    single    0.930  0.020  1.080
 L2H  C17  HE1'  single    0.970  0.020  1.090
 L2H  C17  HE2'  single    0.970  0.020  1.090
 L2H  C31  HN3   single    0.970  0.020  1.090
 L2H  C31  HN2   single    0.970  0.020  1.090
 L2H  C31  HN1   single    0.970  0.020  1.090
 L2H  C11  HI    single    0.930  0.020  1.080
 L2H  C27  HM1   single    0.970  0.020  1.090
 L2H  C27  HM3   single    0.970  0.020  1.090
 L2H  C27  HM2   single    0.970  0.020  1.090
 L2H  C16  HF'   single    0.970  0.020  1.090
 L2H  C14  HJ    single    0.930  0.020  1.080
 L2H  N9   HA1   single    0.890  0.020  1.040
 L2H  N9   HA2   single    0.890  0.020  1.040
 L2H  N10  HA3'  single    0.890  0.020  1.040
 L2H  N10  HA2'  single    0.890  0.020  1.040
 L2H  N5   HK    single    0.860  0.020  1.020
 L2H  N1   HG    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
 L2H  O8    C32  N8    113.55  3.000
 L2H  O8    C32  C5    117.78  3.000
 L2H  N8    C32  C5    128.62  3.000
 L2H  HB1   C1   HB2   106.17  3.000
 L2H  HB1   C1   N9    113.49  3.000
 L2H  HB2   C1   N9    108.21  3.000
 L2H  HB1   C1   C2    108.85  3.000
 L2H  HB2   C1   C2    108.91  3.000
 L2H  N9    C1   C2    111.02  3.000
 L2H  N8    C29  C30   109.41  3.000
 L2H  C30   C29  C28   129.55  3.000
 L2H  N8    C29  C28   121.04  3.000
 L2H  O7    C28  N7    113.43  3.000
 L2H  O7    C28  C29   118.17  3.000
 L2H  N7    C28  C29   128.40  3.000
 L2H  HC1   C2   HC2   106.46  3.000
 L2H  HC1   C2   C3    109.28  3.000
 L2H  HC2   C2   C3    109.98  3.000
 L2H  HC1   C2   C1    109.34  3.000
 L2H  HC2   C2   C1    109.13  3.000
 L2H  C3    C2   C1    112.48  3.000
 L2H  HF    C5   N1    108.71  3.000
 L2H  HF    C5   C4    108.10  3.000
 L2H  N1    C5   C4    112.99  3.000
 L2H  HF    C5   C32   108.14  3.000
 L2H  C4    C5   C32   111.07  3.000
 L2H  N1    C5   C32   107.71  3.000
 L2H  O8    C30  C31   117.96  3.000
 L2H  O8    C30  C29   106.03  3.000
 L2H  C31   C30  C29   136.01  3.000
 L2H  N7    C25  C26   109.78  3.000
 L2H  N7    C25  C24   120.95  3.000
 L2H  C26   C25  C24   129.27  3.000
 L2H  O6    C24  N6    113.31  3.000
 L2H  N6    C24  C25   128.34  3.000
 L2H  O6    C24  C25   118.35  3.000
 L2H  HB1'  C20  HB2'  106.15  3.000
 L2H  HB1'  C20  N10   113.50  3.000
 L2H  HB2'  C20  N10   108.14  3.000
 L2H  HB1'  C20  C19   108.91  3.000
 L2H  HB2'  C20  C19   109.00  3.000
 L2H  N10   C20  C19   110.94  3.000
 L2H  O7    C26  C27   117.91  3.000
 L2H  O7    C26  C25   105.93  3.000
 L2H  C27   C26  C25   136.15  3.000
 L2H  HC1'  C19  HC2'  106.42  3.000
 L2H  HC1'  C19  C18   109.30  3.000
 L2H  HC2'  C19  C18   109.74  3.000
 L2H  HC1'  C19  C20   109.34  3.000
 L2H  HC2'  C19  C20   109.11  3.000
 L2H  C18   C19  C20   112.74  3.000
 L2H  N6    C22  C21   124.05  3.000
 L2H  N6    C22  C23   109.14  3.000
 L2H  C21   C22  C23   126.81  3.000
 L2H  HD2'  C18  HD1'  106.31  3.000
 L2H  HD2'  C18  C17   109.94  3.000
 L2H  HD1'  C18  C17   110.28  3.000
 L2H  HD2'  C18  C19   109.24  3.000
 L2H  HD1'  C18  C19   109.13  3.000
 L2H  C17   C18  C19   111.78  3.000
 L2H  HL    C23  O6    118.04  3.000
 L2H  HL    C23  C22   134.84  3.000
 L2H  O6    C23  C22   107.12  3.000
 L2H  O5    C21  N5    124.32  3.000
 L2H  N5    C21  C22   114.55  3.000
 L2H  O5    C21  C22   121.13  3.000
 L2H  HE2   C4   HE1   106.07  3.000
 L2H  HE2   C4   C3    110.05  3.000
 L2H  HE1   C4   C3    110.16  3.000
 L2H  HE2   C4   C5    107.69  3.000
 L2H  HE1   C4   C5    108.43  3.000
 L2H  C3    C4   C5    114.10  3.000
 L2H  O1    C6   N1    124.52  3.000
 L2H  O1    C6   C7    121.27  3.000
 L2H  N1    C6   C7    114.21  3.000
 L2H  N2    C7   C8    109.06  3.000
 L2H  C8    C7   C6    127.36  3.000
 L2H  N2    C7   C6    123.58  3.000
 L2H  HH    C8   O2    118.02  3.000
 L2H  HH    C8   C7    134.79  3.000
 L2H  O2    C8   C7    107.19  3.000
 L2H  O2    C9   N2    113.57  3.000
 L2H  O2    C9   C10   118.20  3.000
 L2H  N2    C9   C10   128.23  3.000
 L2H  N3    C10  C11   109.29  3.000
 L2H  C11   C10  C9    129.12  3.000
 L2H  N3    C10  C9    121.60  3.000
 L2H  HN1   C31  HN2   108.22  3.000
 L2H  HN1   C31  HN3   107.78  3.000
 L2H  HN2   C31  HN3   107.92  3.000
 L2H  HN1   C31  C30   110.91  3.000
 L2H  HN2   C31  C30   110.66  3.000
 L2H  HN3   C31  C30   111.22  3.000
 L2H  HI    C11  O3    118.08  3.000
 L2H  HI    C11  C10   134.93  3.000
 L2H  O3    C11  C10   106.99  3.000
 L2H  HM2   C27  HM3   108.17  3.000
 L2H  HM2   C27  HM1   107.87  3.000
 L2H  HM3   C27  HM1   107.82  3.000
 L2H  HM2   C27  C26   111.05  3.000
 L2H  HM3   C27  C26   110.64  3.000
 L2H  HM1   C27  C26   111.15  3.000
 L2H  O3    C12  N3    113.84  3.000
 L2H  N3    C12  C13   128.07  3.000
 L2H  O3    C12  C13   118.09  3.000
 L2H  N4    C13  C14   109.00  3.000
 L2H  N4    C13  C12   121.72  3.000
 L2H  C14   C13  C12   129.28  3.000
 L2H  HF'   C16  N5    108.45  3.000
 L2H  HF'   C16  C15   107.91  3.000
 L2H  N5    C16  C15   107.72  3.000
 L2H  HF'   C16  C17   107.90  3.000
 L2H  N5    C16  C17   113.06  3.000
 L2H  C15   C16  C17   111.64  3.000
 L2H  HJ    C14  O4    118.09  3.000
 L2H  HJ    C14  C13   134.92  3.000
 L2H  O4    C14  C13   106.99  3.000
 L2H  O4    C15  N4    113.65  3.000
 L2H  N4    C15  C16   128.27  3.000
 L2H  O4    C15  C16   118.07  3.000
 L2H  HA2   N9   HA1   105.43  3.000
 L2H  HA2   N9   C1    109.18  3.000
 L2H  HA1   N9   C1    109.52  3.000
 L2H  HA2'  N10  HA3'  105.46  3.000
 L2H  HA2'  N10  C20   109.28  3.000
 L2H  HA3'  N10  C20   109.60  3.000
 L2H  C29   N8   C32   104.62  3.000
 L2H  HK    N5   C16   119.03  3.000
 L2H  HK    N5   C21   118.77  3.000
 L2H  C16   N5   C21   122.19  3.000
 L2H  C25   N7   C28   104.42  3.000
 L2H  C12   N3   C10   104.32  3.000
 L2H  C22   N6   C24   104.66  3.000
 L2H  C9    N2   C7    104.60  3.000
 L2H  HG    N1   C6    118.68  3.000
 L2H  HG    N1   C5    118.70  3.000
 L2H  C6    N1   C5    122.56  3.000
 L2H  C15   N4   C13   104.62  3.000
 L2H  C23   O6   C24   105.77  3.000
 L2H  C9    O2   C8    105.59  3.000
 L2H  C26   O7   C28   106.44  3.000
 L2H  C30   O8   C32   106.39  3.000
 L2H  C12   O3   C11   105.56  3.000
 L2H  C15   O4   C14   105.74  3.000
 L2H  HD1   C3   HD2   106.26  3.000
 L2H  HD1   C3   C4    109.72  3.000
 L2H  HD2   C3   C4    110.19  3.000
 L2H  HD1   C3   C2    109.36  3.000
 L2H  HD2   C3   C2    109.10  3.000
 L2H  C4    C3   C2    112.03  3.000
 L2H  HE2'  C17  HE1'  106.02  3.000
 L2H  HE2'  C17  C16   108.48  3.000
 L2H  HE1'  C17  C16   107.24  3.000
 L2H  HE2'  C17  C18   110.18  3.000
 L2H  HE1'  C17  C18   110.01  3.000
 L2H  C16   C17  C18   114.53  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
 L2H  CONST_01  C28   C29  N8   C32   180.00   0.0  0
 L2H  CONST_02  C30   C29  N8   C32     0.00   0.0  0
 L2H  CONST_03  C29   C30  O8   C32     0.00   0.0  0
 L2H  CONST_04  C25   N7   C28  C29   180.00   0.0  0
 L2H  CONST_05  C26   O7   C28  C29   180.00   0.0  0
 L2H  CONST_06  O8    C32  N8   C29     0.00   0.0  0
 L2H  CONST_07  C24   C25  N7   C28   180.00   0.0  0
 L2H  CONST_08  C26   C25  N7   C28     0.00   0.0  0
 L2H  CONST_09  C25   C26  O7   C28     0.00   0.0  0
 L2H  CONST_10  O8    C30  C29  C28   180.00   0.0  0
 L2H  CONST_11  N7    C28  C29  C30   180.00   0.0  0
 L2H  CONST_12  O7    C28  C29  C30     0.00   0.0  0
 L2H  CONST_13  N8    C32  O8   C30     0.00   0.0  0
 L2H  CONST_14  C23   O6   C24  C25   180.00   0.0  0
 L2H  CONST_15  C22   N6   C24  C25   180.00   0.0  0
 L2H  CONST_16  O7    C28  N7   C25     0.00   0.0  0
 L2H  CONST_17  C22   C23  O6   C24     0.00   0.0  0
 L2H  CONST_18  C23   C22  N6   C24     0.00   0.0  0
 L2H  CONST_19  O7    C26  C25  C24   180.00   0.0  0
 L2H  CONST_20  O6    C24  C25  C26     0.00   0.0  0
 L2H  CONST_21  N6    C24  C25  C26   180.00   0.0  0
 L2H  CONST_22  N7    C28  O7   C26     0.00   0.0  0
 L2H  CONST_23  O6    C24  N6   C22     0.00   0.0  0
 L2H  CONST_24  N6    C24  O6   C23     0.00   0.0  0
 L2H  CONST_25  C10   C9   N2   C7    180.00   0.0  0
 L2H  CONST_26  O2    C9   N2   C7      0.00   0.0  0
 L2H  CONST_27  C9    O2   C8   C7      0.00   0.0  0
 L2H  CONST_28  C10   C9   O2   C8    180.00   0.0  0
 L2H  CONST_29  N2    C9   O2   C8      0.00   0.0  0
 L2H  CONST_30  C9    N2   C7   C8      0.00   0.0  0
 L2H  CONST_31  C12   N3   C10  C9    180.00   0.0  0
 L2H  CONST_32  O3    C11  C10  C9    180.00   0.0  0
 L2H  CONST_33  C13   C12  N3   C10   180.00   0.0  0
 L2H  CONST_34  O3    C12  N3   C10     0.00   0.0  0
 L2H  CONST_35  C12   O3   C11  C10     0.00   0.0  0
 L2H  CONST_36  C13   C12  O3   C11   180.00   0.0  0
 L2H  CONST_37  N3    C12  O3   C11     0.00   0.0  0
 L2H  CONST_38  C12   N3   C10  C11     0.00   0.0  0
 L2H  CONST_39  N2    C9   C10  C11   180.00   0.0  0
 L2H  CONST_40  O2    C9   C10  C11     0.00   0.0  0
 L2H  CONST_41  O4    C14  C13  C12   180.00   0.0  0
 L2H  CONST_42  C15   N4   C13  C12   180.00   0.0  0
 L2H  CONST_43  C15   O4   C14  C13     0.00   0.0  0
 L2H  CONST_44  O4    C15  N4   C13     0.00   0.0  0
 L2H  CONST_45  N4    C15  O4   C14     0.00   0.0  0
 L2H  CONST_46  C15   N4   C13  C14     0.00   0.0  0
 L2H  CONST_47  O3    C12  C13  C14     0.00   0.0  0
 L2H  CONST_48  N3    C12  C13  C14   180.00   0.0  0
 L2H  CONST_49  N7    C28  C29  N8      0.00   0.0  0
 L2H  CONST_50  O7    C28  C29  N8    180.00   0.0  0
 L2H  CONST_51  O8    C30  C29  N8      0.00   0.0  0
 L2H  CONST_52  O6    C24  C25  N7    180.00   0.0  0
 L2H  CONST_53  N6    C24  C25  N7      0.00   0.0  0
 L2H  CONST_54  O7    C26  C25  N7      0.00   0.0  0
 L2H  CONST_55  N4    C13  C12  N3      0.00   0.0  0
 L2H  CONST_56  O3    C11  C10  N3      0.00   0.0  0
 L2H  CONST_57  N2    C9   C10  N3      0.00   0.0  0
 L2H  CONST_58  O2    C9   C10  N3    180.00   0.0  0
 L2H  CONST_59  O6    C23  C22  N6      0.00   0.0  0
 L2H  CONST_60  O2    C8   C7   N2      0.00   0.0  0
 L2H  CONST_61  O4    C14  C13  N4      0.00   0.0  0
 L2H  CONST_62  O3    C12  C13  N4    180.00   0.0  0
 L2H  CONST_63  C7    C6   N1   C5    180.00   0.0  0
 L2H  CONST_64  C16   N5   C21  C22   180.00   0.0  0
 L2H  CONST_65  C31   C30  O8   C32   180.00   0.0  0
 L2H  CONST_66  C27   C26  O7   C28   180.00   0.0  0
 L2H  CONST_67  C31   C30  C29  C28     0.00   0.0  0
 L2H  CONST_68  C27   C26  C25  C24     0.00   0.0  0
 L2H  CONST_69  N8    C29  C30  C31   180.00   0.0  0
 L2H  CONST_70  N7    C25  C26  C27   180.00   0.0  0
 L2H  CONST_71  O1    C6   N1   C5      0.00   0.0  0
 L2H  CONST_72  O5    C21  N5   C16     0.00   0.0  0
 L2H  CONST_73  HL    C23  O6   C24   180.00   0.0  0
 L2H  CONST_74  HH    C8   C7   C6      0.00   0.0  0
 L2H  CONST_75  HI    C11  C10  C9      0.00   0.0  0
 L2H  CONST_76  HJ    C14  C13  C12     0.00   0.0  0
 L2H  CONST_77  HK    N5   C21  C22     0.00   0.0  0
 L2H  CONST_78  HG    N1   C6   C7      0.00   0.0  0
 L2H  Var_01    N5    C21  C22  C23   178.06  30.0  1
 L2H  Var_02    N1    C6   C7   C8    177.32  30.0  1
 L2H  Var_03    HN3   C31  C30  C29    93.10  30.0  2
 L2H  Var_04    HM1   C27  C26  C25    92.05  30.0  2
 L2H  Var_05    C5    C4   C3   C2   -179.96  30.0  1
 L2H  Var_06    C16   C17  C18  C19  -176.29  30.0  3
 L2H  Var_07    C4    C3   C2   C1    178.77  30.0  3
 L2H  Var_08    N9    C1   C2   C3    179.69  30.0  3
 L2H  Var_09    C17   C18  C19  C20   179.32  30.0  3
 L2H  Var_10    N10   C20  C19  C18  -179.36  30.0  1
 L2H  Var_11    HA1   N9   C1   C2    176.62  30.0  3
 L2H  Var_12    HA3'  N10  C20  C19   177.17  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
 L2H  chir_01  C5   C32  N1  C4   negativ
 L2H  chir_02  C16  C15  N5  C17  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
 L2H  plan-1  C32  0.020
 L2H  plan-1  C29  0.020
 L2H  plan-1  C28  0.020
 L2H  plan-1  C5   0.020
 L2H  plan-1  C30  0.020
 L2H  plan-1  C31  0.020
 L2H  plan-1  N8   0.020
 L2H  plan-1  O8   0.020
 L2H  plan-2  C29  0.020
 L2H  plan-2  C28  0.020
 L2H  plan-2  C25  0.020
 L2H  plan-2  C24  0.020
 L2H  plan-2  C26  0.020
 L2H  plan-2  C27  0.020
 L2H  plan-2  N7   0.020
 L2H  plan-2  O7   0.020
 L2H  plan-3  C25  0.020
 L2H  plan-3  C24  0.020
 L2H  plan-3  C22  0.020
 L2H  plan-3  C23  0.020
 L2H  plan-3  C21  0.020
 L2H  plan-3  N6   0.020
 L2H  plan-3  O6   0.020
 L2H  plan-3  HL   0.020
 L2H  plan-4  C6   0.020
 L2H  plan-4  C7   0.020
 L2H  plan-4  C8   0.020
 L2H  plan-4  C9   0.020
 L2H  plan-4  C10  0.020
 L2H  plan-4  N2   0.020
 L2H  plan-4  O2   0.020
 L2H  plan-4  HH   0.020
 L2H  plan-5  C9   0.020
 L2H  plan-5  C10  0.020
 L2H  plan-5  C11  0.020
 L2H  plan-5  C12  0.020
 L2H  plan-5  C13  0.020
 L2H  plan-5  N3   0.020
 L2H  plan-5  O3   0.020
 L2H  plan-5  HI   0.020
 L2H  plan-6  C12  0.020
 L2H  plan-6  C13  0.020
 L2H  plan-6  C16  0.020
 L2H  plan-6  C14  0.020
 L2H  plan-6  C15  0.020
 L2H  plan-6  N4   0.020
 L2H  plan-6  O4   0.020
 L2H  plan-6  HJ   0.020
 L2H  plan-7  C22  0.020
 L2H  plan-7  C21  0.020
 L2H  plan-7  C16  0.020
 L2H  plan-7  N5   0.020
 L2H  plan-7  O5   0.020
 L2H  plan-7  HK   0.020
 L2H  plan-8  C5   0.020
 L2H  plan-8  C6   0.020
 L2H  plan-8  C7   0.020
 L2H  plan-8  N1   0.020
 L2H  plan-8  O1   0.020
 L2H  plan-8  HG   0.020

