# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 24 16:54:52 2020
#   Inital geometry file: a 224 line input string
#   Ligand name: N-{(1S,2S,4R)-1-benzyl-2-hydroxy-4-[5-(2-methylpropanoyl)-1H-imidazol-2-yl]-5-phenylpentyl}-N~2~-[(benzyloxy)carbonyl]-L-valinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@@H](Cc3ccccc3)c4[nH]c(cn4)C(=O)C(C)C
#
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
 RUN  RUN  N-{(1S,2S,4R)-1-benzyl-2-hydroxy-4-[5-(2-methylpropanoyl)-1H-imidazol-2-yl]-5-phenylpentyl}-N~2~-[(benzyloxy)carbonyl]-L-valinamide  ligand  93  47  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_RUN
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
 RUN  C1'   C  C     0   0.356  -1.8881  -0.2432    7.2696
 RUN  O1'   O  O     0  -0.431  -1.5020  -1.3182    7.6949
 RUN  C2D   C  CH1   0  -0.387  -2.8482   0.6381    8.0388
 RUN  C3'   C  CH3   0  -0.651  -3.7709  -0.1761    8.9349
 RUN  C4D   C  CH3   0  -0.650  -2.0259   1.6469    8.8517
 RUN  N1'   N  NR15  0  -0.635  -0.3708  -0.3452    5.3183
 RUN  C2'   C  CR5   0   0.512  -0.0977   0.3841    4.2319
 RUN  N3'   N  N     0  -0.451  -0.8869   1.4427    4.1609
 RUN  C4'   C  CR15  0  -0.206  -1.6787   1.3861    5.2554
 RUN  C5'   C  CR5   0   0.200  -1.3787   0.2749    6.0114
 RUN  C1    C  CH1   0  -0.339   1.0276   0.0824    3.3004
 RUN  C2    C  CH2   0  -0.459   0.5902   0.1566    1.8385
 RUN  C3    C  CH1   0   0.030  -0.5138  -0.8280    1.4699
 RUN  O3    O  OH1   0  -0.667  -0.1696  -2.1608    1.7863
 RUN  C4    C  CH1   0  -0.087  -0.9258  -0.6715    0.0020
 RUN  N5    N  NH1   0  -0.643   0.1733  -0.9777   -0.8907
 RUN  C6    C  C     0   0.593   0.5197  -0.1910   -1.9272
 RUN  O6    O  O     0  -0.480   0.1164   0.9493   -2.0812
 RUN  C7    C  CH1   0  -0.224   1.5146  -0.8247   -2.8973
 RUN  N8    N  NH1   0  -0.648   1.3906  -0.1645   -4.1712
 RUN  C9    C  C     0   0.771   1.0608  -0.8373   -5.2923
 RUN  O9    O  O     0  -0.522   1.0751  -2.0437   -5.4225
 RUN  C10   C  CH1   0  -0.215   2.9488  -0.7891   -2.3308
 RUN  C11   C  CH3   0  -0.658   3.9134  -1.4723   -3.2929
 RUN  C12   C  CH3   0  -0.670   3.4165   0.6217   -1.9912
 RUN  CA    C  CH2   0  -0.487   2.1874   1.0639    3.5718
 RUN  C1A   C  CR6   0   0.110   2.6216   1.0323    5.0099
 RUN  C2A   C  CR16  0  -0.309   3.4897   0.0430    5.4664
 RUN  C3A   C  CR16  0  -0.245   3.8347  -0.0379    6.8088
 RUN  C4A   C  CR16  0  -0.277   3.3114   0.8718    7.7188
 RUN  C5A   C  CR16  0  -0.258   2.4465   1.8633    7.2750
 RUN  C6A   C  CR16  0  -0.328   2.1078   1.9423    5.9311
 RUN  CB    C  CH2   0  -0.570  -2.1511  -1.5247   -0.3658
 RUN  C1B   C  CR6   0   0.117  -2.5255  -1.3292   -1.8077
 RUN  C2B   C  CR16  0  -0.365  -1.9963  -2.1503   -2.8010
 RUN  C3B   C  CR16  0  -0.277  -2.2566  -1.9078   -4.1435
 RUN  C4B   C  CR16  0  -0.342  -3.0642  -0.8416   -4.5133
 RUN  C5B   C  CR16  0  -0.312  -3.6121  -0.0251   -3.5317
 RUN  C6B   C  CR16  0  -0.358  -3.3403  -0.2671   -2.1925
 RUN  OC    O  O2    0  -0.490   0.7266   0.0123   -6.2701
 RUN  CC    C  CH2   0  -0.314   0.3332  -0.5636   -7.5205
 RUN  C1C   C  CR6   0   0.057  -0.1487   0.5602   -8.3861
 RUN  C2C   C  CR16  0  -0.356   0.6825   1.1252   -9.3472
 RUN  C3C   C  CR16  0  -0.291   0.2381   2.1818  -10.1323
 RUN  C4C   C  CR16  0  -0.309  -1.0435   2.6854   -9.9578
 RUN  C5C   C  CR16  0  -0.302  -1.8805   2.1272   -8.9986
 RUN  C6C   C  CR16  0  -0.335  -1.4337   1.0711   -8.2187
 RUN  H2'   H  HCH1  0   0.248  -3.4548   1.1983    7.3209
 RUN  H3'1  H  HCH3  0   0.233  -4.4489   0.4888    9.4700
 RUN  H3'2  H  HCH3  0   0.233  -4.3786  -0.8755    8.3599
 RUN  H3'3  H  HCH3  0   0.225  -3.2093  -0.7451    9.6758
 RUN  H4'1  H  HCH3  0   0.228  -1.3744   1.1360    9.5628
 RUN  H4'2  H  HCH3  0   0.247  -1.4053   2.2745    8.2125
 RUN  H4'3  H  HCH3  0   0.237  -2.6917   2.3006    9.4152
 RUN  H4'   H  HCR5  0   0.258  -2.4300   2.1363    5.4520
 RUN  H1    H  HCH1  0   0.261   1.3851  -0.9281    3.5188
 RUN  H21   H  HCH2  0   0.240   1.4661  -0.0181    1.2046
 RUN  H22   H  HCH2  0   0.239   0.2474   1.1704    1.6153
 RUN  H3    H  HCH1  0   0.242  -1.4035  -0.6013    2.0672
 RUN  HO3   H  HOH1  0   0.440   0.7278  -2.3352    1.4824
 RUN  H4    H  HCH1  0   0.259  -1.1794   0.3785   -0.1510
 RUN  HN5   H  HNH1  0   0.385   0.4620  -1.9437   -0.9366
 RUN  H7    H  HCH1  0   0.278   1.2443  -1.8730   -3.0435
 RUN  HN8   H  HNH1  0   0.389   1.2107   0.8284   -4.1490
 RUN  H10   H  HCH1  0   0.230   2.9283  -1.3761   -1.4063
 RUN  H111  H  HCH3  0   0.229   4.8973  -1.5735   -2.8333
 RUN  H112  H  HCH3  0   0.229   3.5680  -2.4697   -3.5686
 RUN  H113  H  HCH3  0   0.222   4.0370  -0.8950   -4.2102
 RUN  H121  H  HCH3  0   0.220   3.3745   1.2771   -2.8631
 RUN  H122  H  HCH3  0   0.237   2.8201   1.0773   -1.2001
 RUN  H123  H  HCH3  0   0.230   4.4510   0.6018   -1.6467
 RUN  HA1   H  HCH2  0   0.245   3.0205   0.7978    2.9164
 RUN  HA2   H  HCH2  0   0.247   1.8689   2.0721    3.2959
 RUN  H2A   H  HCR6  0   0.235   3.9036  -0.6721    4.7643
 RUN  H3A   H  HCR6  0   0.244   4.5132  -0.8122    7.1443
 RUN  H4A   H  HCR6  0   0.248   3.5787   0.8098    8.7660
 RUN  H5A   H  HCR6  0   0.288   2.0354   2.5790    7.9756
 RUN  H6A   H  HCR6  0   0.306   1.4291   2.7173    5.5949
 RUN  HB1   H  HCH2  0   0.297  -1.9343  -2.5777   -0.1688
 RUN  HB2   H  HCH2  0   0.298  -2.9799  -1.2405    0.2875
 RUN  H2B   H  HCR6  0   0.298  -1.3706  -2.9921   -2.5261
 RUN  H3B   H  HCR6  0   0.298  -1.8263  -2.5529   -4.8986
 RUN  H4B   H  HCR6  0   0.322  -3.2731  -0.6519   -5.5588
 RUN  H5B   H  HCR6  0   0.311  -4.2490   0.8054   -3.8094
 RUN  H6B   H  HCR6  0   0.317  -3.7650   0.3817   -1.4348
 RUN  HC1   H  HCH2  0   0.313   1.1791  -1.0778   -7.9819
 RUN  HC2   H  HCH2  0   0.294  -0.4600  -1.2975   -7.3618
 RUN  H2C   H  HCR6  0   0.331   1.6840   0.7363   -9.4879
 RUN  H3C   H  HCR6  0   0.301   0.8932   2.6113  -10.8790
 RUN  H4C   H  HCR6  0   0.297  -1.3921   3.5082  -10.5688
 RUN  H5C   H  HCR6  0   0.312  -2.8826   2.5121   -8.8616
 RUN  H6C   H  HCR6  0   0.311  -2.0942   0.6349   -7.4780
 RUN  HN1   H  HNR5  0   0.451   0.1037  -1.1880    5.6064

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
 RUN  C1'  O1'   double    1.219  0.020  1.219
 RUN  C1'  C2D   single    1.513  0.020  1.513
 RUN  C1'  C5'   single    1.453  0.020  1.453
 RUN  C2D  C3'   single    1.522  0.020  1.522
 RUN  C2D  C4D   single    1.535  0.020  1.535
 RUN  C2D  H2'   single    0.970  0.020  1.090
 RUN  C3'  H3'1  single    0.970  0.020  1.090
 RUN  C3'  H3'2  single    0.970  0.020  1.090
 RUN  C3'  H3'3  single    0.970  0.020  1.090
 RUN  C4D  H4'1  single    0.970  0.020  1.090
 RUN  C4D  H4'2  single    0.970  0.020  1.090
 RUN  C4D  H4'3  single    0.970  0.020  1.090
 RUN  N1'  C2'   aromatic  1.337  0.020  1.337
 RUN  N1'  C5'   aromatic  1.371  0.020  1.371
 RUN  N1'  HN1   single    0.860  0.020  1.020
 RUN  C2'  N3'   aromatic  1.322  0.020  1.322
 RUN  C2'  C1    single    1.492  0.020  1.492
 RUN  N3'  C4'   aromatic  1.352  0.020  1.352
 RUN  C4'  C5'   aromatic  1.377  0.020  1.377
 RUN  C4'  H4'   single    0.930  0.020  1.080
 RUN  C1   C2    single    1.528  0.020  1.528
 RUN  C1   CA    single    1.543  0.020  1.543
 RUN  C1   H1    single    0.970  0.020  1.090
 RUN  C2   C3    single    1.524  0.020  1.524
 RUN  C2   H21   single    0.970  0.020  1.090
 RUN  C2   H22   single    0.970  0.020  1.090
 RUN  C3   O3    single    1.412  0.020  1.412
 RUN  C3   C4    single    1.533  0.020  1.533
 RUN  C3   H3    single    0.970  0.020  1.090
 RUN  O3   HO3   single    0.850  0.020  0.980
 RUN  C4   N5    single    1.449  0.020  1.449
 RUN  C4   CB    single    1.538  0.020  1.538
 RUN  C4   H4    single    0.970  0.020  1.090
 RUN  N5   C6    single    1.347  0.020  1.347
 RUN  N5   HN5   single    0.890  0.020  1.040
 RUN  C6   O6    double    1.219  0.020  1.219
 RUN  C6   C7    single    1.527  0.020  1.527
 RUN  C7   N8    single    1.440  0.020  1.440
 RUN  C7   C10   single    1.542  0.020  1.542
 RUN  C7   H7    single    0.970  0.020  1.090
 RUN  N8   C9    single    1.348  0.020  1.348
 RUN  N8   HN8   single    0.890  0.020  1.040
 RUN  C9   O9    double    1.214  0.020  1.214
 RUN  C9   OC    single    1.338  0.020  1.338
 RUN  C10  C11   single    1.524  0.020  1.524
 RUN  C10  C12   single    1.525  0.020  1.525
 RUN  C10  H10   single    0.970  0.020  1.090
 RUN  C11  H111  single    0.970  0.020  1.090
 RUN  C11  H112  single    0.970  0.020  1.090
 RUN  C11  H113  single    0.970  0.020  1.090
 RUN  C12  H121  single    0.970  0.020  1.090
 RUN  C12  H122  single    0.970  0.020  1.090
 RUN  C12  H123  single    0.970  0.020  1.090
 RUN  CA   C1A   single    1.503  0.020  1.503
 RUN  CA   HA1   single    0.970  0.020  1.090
 RUN  CA   HA2   single    0.970  0.020  1.090
 RUN  C1A  C2A   aromatic  1.393  0.020  1.393
 RUN  C1A  C6A   aromatic  1.393  0.020  1.393
 RUN  C2A  C3A   aromatic  1.388  0.020  1.388
 RUN  C2A  H2A   single    0.930  0.020  1.080
 RUN  C3A  C4A   aromatic  1.389  0.020  1.389
 RUN  C3A  H3A   single    0.930  0.020  1.080
 RUN  C4A  C5A   aromatic  1.388  0.020  1.388
 RUN  C4A  H4A   single    0.930  0.020  1.080
 RUN  C5A  C6A   aromatic  1.388  0.020  1.388
 RUN  C5A  H5A   single    0.930  0.020  1.080
 RUN  C6A  H6A   single    0.930  0.020  1.080
 RUN  CB   C1B   single    1.503  0.020  1.503
 RUN  CB   HB1   single    0.970  0.020  1.090
 RUN  CB   HB2   single    0.970  0.020  1.090
 RUN  C1B  C2B   aromatic  1.393  0.020  1.393
 RUN  C1B  C6B   aromatic  1.393  0.020  1.393
 RUN  C2B  C3B   aromatic  1.389  0.020  1.389
 RUN  C2B  H2B   single    0.930  0.020  1.080
 RUN  C3B  C4B   aromatic  1.388  0.020  1.388
 RUN  C3B  H3B   single    0.930  0.020  1.080
 RUN  C4B  C5B   aromatic  1.389  0.020  1.389
 RUN  C4B  H4B   single    0.930  0.020  1.080
 RUN  C5B  C6B   aromatic  1.388  0.020  1.388
 RUN  C5B  H5B   single    0.930  0.020  1.080
 RUN  C6B  H6B   single    0.930  0.020  1.080
 RUN  OC   CC    single    1.432  0.020  1.432
 RUN  CC   C1C   single    1.498  0.020  1.498
 RUN  CC   HC1   single    0.970  0.020  1.090
 RUN  CC   HC2   single    0.970  0.020  1.090
 RUN  C1C  C2C   aromatic  1.391  0.020  1.391
 RUN  C1C  C6C   aromatic  1.393  0.020  1.393
 RUN  C2C  C3C   aromatic  1.389  0.020  1.389
 RUN  C2C  H2C   single    0.930  0.020  1.080
 RUN  C3C  C4C   aromatic  1.388  0.020  1.388
 RUN  C3C  H3C   single    0.930  0.020  1.080
 RUN  C4C  C5C   aromatic  1.390  0.020  1.390
 RUN  C4C  H4C   single    0.930  0.020  1.080
 RUN  C5C  C6C   aromatic  1.387  0.020  1.387
 RUN  C5C  H5C   single    0.930  0.020  1.080
 RUN  C6C  H6C   single    0.930  0.020  1.080

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
 RUN  C5'   C1'  C2D   117.06  3.000
 RUN  C5'   C1'  O1'   120.37  3.000
 RUN  C2D   C1'  O1'   122.50  3.000
 RUN  H2'   C2D  C4D   107.94  3.000
 RUN  H2'   C2D  C3'   108.91  3.000
 RUN  C4D   C2D  C3'   111.38  3.000
 RUN  H2'   C2D  C1'   108.45  3.000
 RUN  C4D   C2D  C1'   108.18  3.000
 RUN  C3'   C2D  C1'   111.86  3.000
 RUN  H3'3  C3'  H3'2  108.11  3.000
 RUN  H3'3  C3'  H3'1  107.77  3.000
 RUN  H3'2  C3'  H3'1  107.66  3.000
 RUN  H3'3  C3'  C2D   111.53  3.000
 RUN  H3'2  C3'  C2D   111.74  3.000
 RUN  H3'1  C3'  C2D   109.86  3.000
 RUN  H4'3  C4D  H4'2  107.80  3.000
 RUN  H4'3  C4D  H4'1  107.97  3.000
 RUN  H4'2  C4D  H4'1  108.17  3.000
 RUN  H4'3  C4D  C2D   109.93  3.000
 RUN  H4'2  C4D  C2D   111.90  3.000
 RUN  H4'1  C4D  C2D   110.94  3.000
 RUN  HN1   N1'  C5'   125.37  3.000
 RUN  HN1   N1'  C2'   126.27  3.000
 RUN  C5'   N1'  C2'   108.31  3.000
 RUN  C1    C2'  N3'   125.35  3.000
 RUN  C1    C2'  N1'   123.46  3.000
 RUN  N3'   C2'  N1'   111.01  3.000
 RUN  C4'   N3'  C2'   105.81  3.000
 RUN  H4'   C4'  C5'   127.75  3.000
 RUN  H4'   C4'  N3'   121.72  3.000
 RUN  C5'   C4'  N3'   110.53  3.000
 RUN  C4'   C5'  N1'   104.33  3.000
 RUN  C4'   C5'  C1'   133.38  3.000
 RUN  N1'   C5'  C1'   122.28  3.000
 RUN  H1    C1   CA    107.87  3.000
 RUN  H1    C1   C2    109.23  3.000
 RUN  CA    C1   C2    110.64  3.000
 RUN  H1    C1   C2'   107.98  3.000
 RUN  CA    C1   C2'   109.18  3.000
 RUN  C2    C1   C2'   111.82  3.000
 RUN  H22   C2   H21   106.29  3.000
 RUN  H22   C2   C3    108.82  3.000
 RUN  H21   C2   C3    109.64  3.000
 RUN  H22   C2   C1    109.28  3.000
 RUN  H21   C2   C1    108.49  3.000
 RUN  C3    C2   C1    114.04  3.000
 RUN  H3    C3   C4    106.43  3.000
 RUN  H3    C3   O3    105.73  3.000
 RUN  C4    C3   O3    112.11  3.000
 RUN  H3    C3   C2    108.82  3.000
 RUN  C4    C3   C2    111.11  3.000
 RUN  O3    C3   C2    112.27  3.000
 RUN  HO3   O3   C3    109.10  3.000
 RUN  H4    C4   CB    108.37  3.000
 RUN  H4    C4   N5    107.06  3.000
 RUN  CB    C4   N5    109.87  3.000
 RUN  H4    C4   C3    107.16  3.000
 RUN  CB    C4   C3    112.74  3.000
 RUN  N5    C4   C3    111.39  3.000
 RUN  HN5   N5   C6    116.78  3.000
 RUN  HN5   N5   C4    116.58  3.000
 RUN  C6    N5   C4    123.09  3.000
 RUN  C7    C6   O6    121.55  3.000
 RUN  C7    C6   N5    114.46  3.000
 RUN  O6    C6   N5    123.95  3.000
 RUN  H7    C7   C10   107.54  3.000
 RUN  H7    C7   N8    107.47  3.000
 RUN  C10   C7   N8    113.23  3.000
 RUN  H7    C7   C6    108.78  3.000
 RUN  C10   C7   C6    111.27  3.000
 RUN  N8    C7   C6    108.40  3.000
 RUN  HN8   N8   C9    117.75  3.000
 RUN  HN8   N8   C7    116.54  3.000
 RUN  C9    N8   C7    121.86  3.000
 RUN  OC    C9   O9    123.77  3.000
 RUN  OC    C9   N8    110.61  3.000
 RUN  O9    C9   N8    125.61  3.000
 RUN  H10   C10  C12   108.28  3.000
 RUN  H10   C10  C11   107.72  3.000
 RUN  C12   C10  C11   111.18  3.000
 RUN  H10   C10  C7    106.28  3.000
 RUN  C12   C10  C7    112.86  3.000
 RUN  C11   C10  C7    110.26  3.000
 RUN  H113  C11  H112  107.88  3.000
 RUN  H113  C11  H111  107.54  3.000
 RUN  H112  C11  H111  107.90  3.000
 RUN  H113  C11  C10   111.43  3.000
 RUN  H112  C11  C10   111.65  3.000
 RUN  H111  C11  C10   110.28  3.000
 RUN  H123  C12  H122  107.29  3.000
 RUN  H123  C12  H121  107.44  3.000
 RUN  H122  C12  H121  107.92  3.000
 RUN  H123  C12  C10   110.15  3.000
 RUN  H122  C12  C10   112.36  3.000
 RUN  H121  C12  C10   111.46  3.000
 RUN  HA2   CA   HA1   107.19  3.000
 RUN  HA2   CA   C1A   110.20  3.000
 RUN  HA1   CA   C1A   110.40  3.000
 RUN  HA2   CA   C1    108.87  3.000
 RUN  HA1   CA   C1    108.21  3.000
 RUN  C1A   CA   C1    111.84  3.000
 RUN  C6A   C1A  C2A   118.49  3.000
 RUN  C6A   C1A  CA    120.84  3.000
 RUN  C2A   C1A  CA    120.57  3.000
 RUN  H2A   C2A  C3A   119.53  3.000
 RUN  H2A   C2A  C1A   119.61  3.000
 RUN  C3A   C2A  C1A   120.87  3.000
 RUN  H3A   C3A  C4A   120.09  3.000
 RUN  H3A   C3A  C2A   119.80  3.000
 RUN  C4A   C3A  C2A   120.11  3.000
 RUN  H4A   C4A  C5A   120.26  3.000
 RUN  H4A   C4A  C3A   120.21  3.000
 RUN  C5A   C4A  C3A   119.53  3.000
 RUN  H5A   C5A  C6A   119.75  3.000
 RUN  H5A   C5A  C4A   120.11  3.000
 RUN  C6A   C5A  C4A   120.14  3.000
 RUN  H6A   C6A  C5A   119.60  3.000
 RUN  H6A   C6A  C1A   119.54  3.000
 RUN  C5A   C6A  C1A   120.86  3.000
 RUN  HB2   CB   HB1   107.05  3.000
 RUN  HB2   CB   C1B   110.54  3.000
 RUN  HB1   CB   C1B   110.35  3.000
 RUN  HB2   CB   C4    108.48  3.000
 RUN  HB1   CB   C4    109.47  3.000
 RUN  C1B   CB   C4    110.85  3.000
 RUN  C6B   C1B  C2B   118.34  3.000
 RUN  C6B   C1B  CB    120.67  3.000
 RUN  C2B   C1B  CB    120.86  3.000
 RUN  H2B   C2B  C3B   119.26  3.000
 RUN  H2B   C2B  C1B   119.74  3.000
 RUN  C3B   C2B  C1B   121.00  3.000
 RUN  H3B   C3B  C4B   120.23  3.000
 RUN  H3B   C3B  C2B   119.72  3.000
 RUN  C4B   C3B  C2B   120.05  3.000
 RUN  H4B   C4B  C5B   120.20  3.000
 RUN  H4B   C4B  C3B   120.27  3.000
 RUN  C5B   C4B  C3B   119.52  3.000
 RUN  H5B   C5B  C6B   119.76  3.000
 RUN  H5B   C5B  C4B   120.10  3.000
 RUN  C6B   C5B  C4B   120.13  3.000
 RUN  H6B   C6B  C5B   119.56  3.000
 RUN  H6B   C6B  C1B   119.50  3.000
 RUN  C5B   C6B  C1B   120.94  3.000
 RUN  CC    OC   C9    116.84  3.000
 RUN  HC2   CC   HC1   107.91  3.000
 RUN  HC2   CC   C1C   110.76  3.000
 RUN  HC1   CC   C1C   110.99  3.000
 RUN  HC2   CC   OC    110.05  3.000
 RUN  HC1   CC   OC    110.21  3.000
 RUN  C1C   CC   OC    106.93  3.000
 RUN  C6C   C1C  C2C   119.04  3.000
 RUN  C6C   C1C  CC    120.16  3.000
 RUN  C2C   C1C  CC    120.79  3.000
 RUN  H2C   C2C  C3C   119.69  3.000
 RUN  H2C   C2C  C1C   119.76  3.000
 RUN  C3C   C2C  C1C   120.56  3.000
 RUN  H3C   C3C  C4C   120.11  3.000
 RUN  H3C   C3C  C2C   119.88  3.000
 RUN  C4C   C3C  C2C   120.01  3.000
 RUN  H4C   C4C  C5C   120.06  3.000
 RUN  H4C   C4C  C3C   120.14  3.000
 RUN  C5C   C4C  C3C   119.80  3.000
 RUN  H5C   C5C  C6C   119.86  3.000
 RUN  H5C   C5C  C4C   120.14  3.000
 RUN  C6C   C5C  C4C   120.00  3.000
 RUN  H6C   C6C  C5C   119.63  3.000
 RUN  H6C   C6C  C1C   119.78  3.000
 RUN  C5C   C6C  C1C   120.59  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
 RUN  CONST_01  C4'   N3'  C2'  N1'     0.00   0.0  0
 RUN  CONST_02  N3'   C4'  C5'  N1'     0.00   0.0  0
 RUN  CONST_03  C4'   C5'  N1'  C2'     0.00   0.0  0
 RUN  CONST_04  C5'   C4'  N3'  C2'     0.00   0.0  0
 RUN  CONST_05  C5'   N1'  C2'  N3'     0.00   0.0  0
 RUN  CONST_06  C4A   C3A  C2A  C1A     0.00   0.0  0
 RUN  CONST_07  C4A   C5A  C6A  C1A     0.00   0.0  0
 RUN  CONST_08  C5A   C6A  C1A  C2A     0.00   0.0  0
 RUN  CONST_09  C5A   C4A  C3A  C2A     0.00   0.0  0
 RUN  CONST_10  C6A   C1A  C2A  C3A     0.00   0.0  0
 RUN  CONST_11  C6A   C5A  C4A  C3A     0.00   0.0  0
 RUN  CONST_12  C4B   C3B  C2B  C1B     0.00   0.0  0
 RUN  CONST_13  C4B   C5B  C6B  C1B     0.00   0.0  0
 RUN  CONST_14  C5B   C6B  C1B  C2B     0.00   0.0  0
 RUN  CONST_15  C5B   C4B  C3B  C2B     0.00   0.0  0
 RUN  CONST_16  C6B   C1B  C2B  C3B     0.00   0.0  0
 RUN  CONST_17  C6B   C5B  C4B  C3B     0.00   0.0  0
 RUN  CONST_18  C4C   C3C  C2C  C1C     0.00   0.0  0
 RUN  CONST_19  C4C   C5C  C6C  C1C     0.00   0.0  0
 RUN  CONST_20  C5C   C6C  C1C  C2C     0.00   0.0  0
 RUN  CONST_21  C5C   C4C  C3C  C2C     0.00   0.0  0
 RUN  CONST_22  C6C   C1C  C2C  C3C     0.00   0.0  0
 RUN  CONST_23  C6C   C5C  C4C  C3C     0.00   0.0  0
 RUN  CONST_24  C2'   N1'  C5'  C1'   180.00   0.0  0
 RUN  CONST_25  N3'   C4'  C5'  C1'   180.00   0.0  0
 RUN  CONST_26  C1    C2'  N3'  C4'   180.00   0.0  0
 RUN  CONST_27  C1    C2'  N1'  C5'   180.00   0.0  0
 RUN  CONST_28  C3A   C2A  C1A  CA    180.00   0.0  0
 RUN  CONST_29  C5A   C6A  C1A  CA    180.00   0.0  0
 RUN  CONST_30  C3B   C2B  C1B  CB    180.00   0.0  0
 RUN  CONST_31  C5B   C6B  C1B  CB    180.00   0.0  0
 RUN  CONST_32  C3C   C2C  C1C  CC    180.00   0.0  0
 RUN  CONST_33  C5C   C6C  C1C  CC    180.00   0.0  0
 RUN  CONST_34  H4'   C4'  C5'  N1'   180.00   0.0  0
 RUN  CONST_35  HN1   N1'  C2'  N3'   180.00   0.0  0
 RUN  CONST_36  H3A   C3A  C2A  C1A   180.00   0.0  0
 RUN  CONST_37  H5A   C5A  C6A  C1A   180.00   0.0  0
 RUN  CONST_38  H6A   C6A  C1A  C2A   180.00   0.0  0
 RUN  CONST_39  H4A   C4A  C3A  C2A   180.00   0.0  0
 RUN  CONST_40  H2A   C2A  C3A  C4A   180.00   0.0  0
 RUN  CONST_41  H3B   C3B  C2B  C1B   180.00   0.0  0
 RUN  CONST_42  H5B   C5B  C6B  C1B   180.00   0.0  0
 RUN  CONST_43  H6B   C6B  C1B  C2B   180.00   0.0  0
 RUN  CONST_44  H4B   C4B  C3B  C2B   180.00   0.0  0
 RUN  CONST_45  H2B   C2B  C3B  C4B   180.00   0.0  0
 RUN  CONST_46  H3C   C3C  C2C  C1C   180.00   0.0  0
 RUN  CONST_47  H5C   C5C  C6C  C1C   180.00   0.0  0
 RUN  CONST_48  H6C   C6C  C1C  C2C   180.00   0.0  0
 RUN  CONST_49  H4C   C4C  C3C  C2C   180.00   0.0  0
 RUN  CONST_50  H2C   C2C  C3C  C4C   180.00   0.0  0
 RUN  CONST_51  O6    C6   N5   C4      0.00   0.0  0
 RUN  CONST_52  C7    C6   N5   C4    180.00   0.0  0
 RUN  CONST_53  HN5   N5   C6   O6    180.00   0.0  0
 RUN  Var_01    N1'   C5'  C1'  O1'    -6.08  30.0  2
 RUN  Var_02    C2A   C1A  CA   C1     81.73  30.0  2
 RUN  Var_03    C2B   C1B  CB   C4     90.88  30.0  2
 RUN  Var_04    C2C   C1C  CC   OC     98.88  30.0  2
 RUN  Var_05    C5'   C1'  C2D  C3'   154.12  30.0  2
 RUN  Var_06    C1C   CC   OC   C9    173.20  30.0  3
 RUN  Var_07    O9    C9   N8   C7    -14.27  30.0  2
 RUN  Var_08    H3'1  C3'  C2D  C1'  -179.83  30.0  3
 RUN  Var_09    H4'1  C4D  C2D  C1'   -60.89  30.0  3
 RUN  Var_10    H111  C11  C10  C7   -172.00  30.0  3
 RUN  Var_11    H121  C12  C10  C7    -57.77  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
 RUN  chir_01  C1  C2'  C2  CA   negativ
 RUN  chir_02  C3  O3   C4  C2   positiv
 RUN  chir_03  C4  N5   CB  C3   negativ
 RUN  chir_04  C7  N8   C6  C10  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
 RUN  plan-1  C1'  0.020
 RUN  plan-1  N1'  0.020
 RUN  plan-1  C2'  0.020
 RUN  plan-1  N3'  0.020
 RUN  plan-1  C4'  0.020
 RUN  plan-1  C5'  0.020
 RUN  plan-1  C1   0.020
 RUN  plan-1  H4'  0.020
 RUN  plan-1  HN1  0.020
 RUN  plan-2  N8   0.020
 RUN  plan-2  C9   0.020
 RUN  plan-2  O9   0.020
 RUN  plan-2  OC   0.020
 RUN  plan-3  CA   0.020
 RUN  plan-3  C1A  0.020
 RUN  plan-3  C2A  0.020
 RUN  plan-3  C3A  0.020
 RUN  plan-3  C4A  0.020
 RUN  plan-3  C5A  0.020
 RUN  plan-3  C6A  0.020
 RUN  plan-3  H2A  0.020
 RUN  plan-3  H3A  0.020
 RUN  plan-3  H4A  0.020
 RUN  plan-3  H5A  0.020
 RUN  plan-3  H6A  0.020
 RUN  plan-4  CB   0.020
 RUN  plan-4  C1B  0.020
 RUN  plan-4  C2B  0.020
 RUN  plan-4  C3B  0.020
 RUN  plan-4  C4B  0.020
 RUN  plan-4  C5B  0.020
 RUN  plan-4  C6B  0.020
 RUN  plan-4  H2B  0.020
 RUN  plan-4  H3B  0.020
 RUN  plan-4  H4B  0.020
 RUN  plan-4  H5B  0.020
 RUN  plan-4  H6B  0.020
 RUN  plan-5  CC   0.020
 RUN  plan-5  C1C  0.020
 RUN  plan-5  C2C  0.020
 RUN  plan-5  C3C  0.020
 RUN  plan-5  C4C  0.020
 RUN  plan-5  C5C  0.020
 RUN  plan-5  C6C  0.020
 RUN  plan-5  H2C  0.020
 RUN  plan-5  H3C  0.020
 RUN  plan-5  H4C  0.020
 RUN  plan-5  H5C  0.020
 RUN  plan-5  H6C  0.020
 RUN  plan-6  C4   0.020
 RUN  plan-6  N5   0.020
 RUN  plan-6  C6   0.020
 RUN  plan-6  O6   0.020
 RUN  plan-6  C7   0.020
 RUN  plan-6  HN5  0.020
 RUN  plan-7  C1'  0.020
 RUN  plan-7  O1'  0.020
 RUN  plan-7  C2D  0.020
 RUN  plan-7  C5'  0.020

