# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 29 14:46:19 2022
#   Inital geometry file: a 363 line input string
#   Ligand name: 2-azanyl-5-[(2~{E},6~{E},8~{E},10~{E},12~{E},14~{E},18~{E},22~{E},26~{E},30~{E},34~{E})-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,8,10,12,14,18,22,26,30,34,38-dodecaenyl]-3-methoxy-6-methyl-cyclohexa-2,5-diene-1,4-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC1=C(N)C(=O)C(=C(C/C=C(C)/CC/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/CC\C=C(C)\CC/C=C(C)/CC\C=C(C)\CC\C=C(C)\CC\C=C(C)\CCC=C(C)C)C1=O)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
 RQ0  RQ0  2-azanyl-5-[(2~{E},6~{E},8~{E},10~{E},12~{E},14~{E},18~{E},22~{E},26~{E},30~{E},34~{E})-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,8,10,12,14,18,22,26,30,34,38-dodecaenyl]-3-methoxy-6-methyl-cyclohexa-2,5-diene-1,4-dione  ligand  147  62  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_RQ0
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
 RQ0  C05  C  CH2   0  -0.499  170.6014  146.0564  125.2010
 RQ0  C06  C  CH2   0  -0.495  166.8702  147.8224  127.5474
 RQ0  C07  C  C1    0  -0.285  162.3066  148.2477  129.3531
 RQ0  C08  C  CH2   0  -0.498  173.1264  142.4786  123.7727
 RQ0  C09  C  CH2   0  -0.494  167.0818  147.5025  126.0569
 RQ0  C10  C  CH2   0  -0.492  171.0300  145.7714  123.7519
 RQ0  C11  C  C1    0  -0.261  163.3350  148.8276  128.7032
 RQ0  C12  C  CH2   0  -0.475  173.6287  142.3495  125.2229
 RQ0  C13  C  C     0   0.127  169.4778  147.0480  125.3340
 RQ0  C14  C  C1    0  -0.292  158.3422  149.7348  131.1130
 RQ0  C15  C  CH2   0  -0.497  170.8482  142.2141  127.9563
 RQ0  C16  C  C     0   0.109  165.6523  148.6659  127.7947
 RQ0  C17  C  C     0   0.117  171.9425  143.4098  123.6457
 RQ0  C18  C  C1    0  -0.266  158.7796  148.5099  130.7641
 RQ0  C19  C  C     0   0.123  161.0184  148.8603  129.6293
 RQ0  C20  C  CH2   0  -0.513  169.5968  143.0236  127.5738
 RQ0  C21  C  C     0   0.110  172.0678  142.6852  127.2075
 RQ0  C22  C  C1    0  -0.281  168.2999  146.6620  125.8343
 RQ0  C23  C  C     0   0.131  156.9730  150.0709  131.4860
 RQ0  C24  C  C1    0  -0.258  172.1108  144.7319  123.7176
 RQ0  C25  C  C1    0  -0.295  164.5874  148.1547  128.4393
 RQ0  C26  C  C1    0  -0.262  172.5330  141.9812  126.1717
 RQ0  C27  C  C1    0  -0.306  160.1180  148.1433  130.3448
 RQ0  C28  C  CH2   0  -0.534  155.3751  151.9464  132.1495
 RQ0  C29  C  CH2   0  -0.449  154.7866  152.7818  131.0072
 RQ0  C30  C  CH2   0  -0.478  166.4681  142.3397  129.8033
 RQ0  C31  C  C     0   0.106  167.6919  143.0251  129.2561
 RQ0  C32  C  C1    0  -0.251  168.3538  142.5033  128.2209
 RQ0  C33  C  C1    0  -0.265  156.7008  151.3512  131.7985
 RQ0  C34  C  CH2   0  -0.501  166.7514  141.4978  131.0602
 RQ0  C35  C  C     0   0.088  155.4870  154.0644  130.6255
 RQ0  C36  C  CH3   0  -0.731  169.7931  148.4443  124.8852
 RQ0  C37  C  CH3   0  -0.734  165.7218  150.0644  127.2575
 RQ0  C38  C  CH3   0  -0.744  170.6098  142.7399  123.4922
 RQ0  C39  C  CH3   0  -0.768  160.7447  150.2284  129.0791
 RQ0  C40  C  CH3   0  -0.733  172.6384  143.9874  127.6883
 RQ0  C41  C  CH2   0  -0.604  157.0969  155.9627  131.1868
 RQ0  C42  C  C1    0  -0.256  156.3690  154.6671  131.4249
 RQ0  C43  C  C1    0  -0.270  167.6651  140.3401  130.7864
 RQ0  C44  C  CH3   0  -0.759  155.9526  148.9714  131.4703
 RQ0  C45  C  C     0   0.138  167.3023  139.1139  130.3996
 RQ0  C46  C  CR6   0  -0.011  156.6492  156.9822  132.1970
 RQ0  C47  C  CH2   0  -0.494  168.3308  138.0452  130.1475
 RQ0  C48  C  CH3   0  -0.735  168.0865  144.2832  129.9729
 RQ0  C49  C  CH3   0  -0.725  155.0590  154.5850  129.2854
 RQ0  C50  C  CR6   0  -0.103  157.1433  157.0495  133.4452
 RQ0  C51  C  CH2   0  -0.500  168.3071  137.4707  128.7230
 RQ0  C52  C  CR6   0   0.350  155.5394  157.8962  131.7620
 RQ0  C53  C  CH3   0  -0.741  165.8776  138.6954  130.1821
 RQ0  C54  C  CR6   0   0.359  156.5965  158.0374  134.3997
 RQ0  C55  C  CR6   0   0.140  155.0166  158.8647  132.7011
 RQ0  C56  C  CR6   0   0.199  155.5139  158.9717  133.9592
 RQ0  C57  C  CH3   0  -0.721  158.2144  156.1645  133.9989
 RQ0  C58  C  C1    0  -0.244  168.6670  138.4829  127.6815
 RQ0  C59  C  C     0   0.081  167.9766  138.8437  126.5961
 RQ0  C60  C  CH3   0  -0.721  166.6298  138.3050  126.2126
 RQ0  C61  C  CH3   0  -0.729  168.5248  139.8519  125.6273
 RQ0  C62  C  CH3   0  -0.409  154.4077  160.8132  131.5548
 RQ0  N04  N  NH2   0  -0.814  155.1011  159.8623  134.8685
 RQ0  O01  O  O2    0  -0.485  153.9980  159.6752  132.3046
 RQ0  O02  O  O     0  -0.407  155.0912  157.8148  130.6293
 RQ0  O03  O  O     0  -0.366  157.0054  158.1083  135.5390
 RQ0  H1   H  HCH2  0   0.248  170.3089  145.1099  125.6600
 RQ0  H2   H  HCH2  0   0.224  171.4751  146.4132  125.7590
 RQ0  H3   H  HCH2  0   0.246  166.8035  146.8863  128.1089
 RQ0  H4   H  HCH2  0   0.232  167.7581  148.3481  127.9150
 RQ0  H5   H  H     0   0.234  162.4363  147.2305  129.7155
 RQ0  H6   H  HCH2  0   0.241  173.9567  142.8273  123.1535
 RQ0  H7   H  HCH2  0   0.228  172.8579  141.4880  123.3950
 RQ0  H8   H  HCH2  0   0.240  167.1330  148.4293  125.4842
 RQ0  H9   H  HCH2  0   0.236  166.2008  146.9660  125.6917
 RQ0  H10  H  HCH2  0   0.234  171.3914  146.6892  123.2819
 RQ0  H11  H  HCH2  0   0.232  170.1544  145.4573  123.1794
 RQ0  H12  H  H     0   0.246  163.2257  149.8461  128.3487
 RQ0  H13  H  HCH2  0   0.231  174.4151  141.5875  125.2442
 RQ0  H14  H  HCH2  0   0.229  174.1014  143.2879  125.5140
 RQ0  H15  H  H     0   0.248  159.0465  150.5603  131.1405
 RQ0  H16  H  HCH2  0   0.244  170.6658  141.1563  127.7484
 RQ0  H17  H  HCH2  0   0.225  171.0032  142.2996  129.0370
 RQ0  H18  H  H     0   0.248  158.0874  147.6754  130.8294
 RQ0  H19  H  HCH2  0   0.237  169.7528  144.0770  127.8114
 RQ0  H20  H  HCH2  0   0.235  169.4785  142.9713  126.4864
 RQ0  H21  H  H     0   0.226  168.2052  145.6248  126.1506
 RQ0  H22  H  H     0   0.218  173.1256  145.1049  123.8420
 RQ0  H23  H  H     0   0.228  164.6568  147.1279  128.7914
 RQ0  H24  H  H     0   0.220  172.0295  141.0424  125.9445
 RQ0  H25  H  H     0   0.240  160.4080  147.1294  130.6089
 RQ0  H26  H  HCH2  0   0.242  155.4739  152.5598  133.0498
 RQ0  H27  H  HCH2  0   0.254  154.6499  151.1721  132.4007
 RQ0  H28  H  HCH2  0   0.247  153.7475  153.0321  131.2514
 RQ0  H29  H  HCH2  0   0.232  154.7233  152.1466  130.1176
 RQ0  H30  H  HCH2  0   0.226  165.7107  143.0916  130.0487
 RQ0  H31  H  HCH2  0   0.234  166.0291  141.6883  129.0435
 RQ0  H32  H  H     0   0.230  167.9715  141.5764  127.7994
 RQ0  H33  H  H     0   0.238  157.5297  152.0525  131.7577
 RQ0  H34  H  HCH2  0   0.238  165.7958  141.1538  131.4625
 RQ0  H35  H  HCH2  0   0.233  167.1907  142.1323  131.8346
 RQ0  H36  H  HCH3  0   0.239  169.9858  148.4843  123.8105
 RQ0  H37  H  HCH3  0   0.241  169.0004  149.1574  125.1019
 RQ0  H38  H  HCH3  0   0.234  170.7025  148.8005  125.3754
 RQ0  H39  H  HCH3  0   0.247  164.9305  150.7127  127.6270
 RQ0  H40  H  HCH3  0   0.240  166.6769  150.5238  127.5222
 RQ0  H41  H  HCH3  0   0.245  165.6669  150.0748  126.1661
 RQ0  H42  H  HCH3  0   0.234  169.7740  143.4354  123.4394
 RQ0  H43  H  HCH3  0   0.236  170.5918  142.1245  122.5888
 RQ0  H44  H  HCH3  0   0.247  170.4215  142.0614  124.3287
 RQ0  H45  H  HCH3  0   0.254  159.6775  150.4317  129.0158
 RQ0  H46  H  HCH3  0   0.246  161.1902  151.0110  129.6978
 RQ0  H47  H  HCH3  0   0.242  161.1612  150.3401  128.0775
 RQ0  H48  H  HCH3  0   0.235  172.9266  143.9065  128.7396
 RQ0  H49  H  HCH3  0   0.238  173.5132  144.3129  127.1299
 RQ0  H50  H  HCH3  0   0.240  171.8991  144.7892  127.6308
 RQ0  H51  H  HCH2  0   0.271  158.1718  155.7971  131.2832
 RQ0  H52  H  HCH2  0   0.275  156.9316  156.3388  130.1809
 RQ0  H53  H  H     0   0.238  156.6042  154.2080  132.3804
 RQ0  H54  H  H     0   0.217  168.7287  140.5405  130.8835
 RQ0  H55  H  HCH3  0   0.240  155.8897  148.5122  130.4818
 RQ0  H56  H  HCH3  0   0.240  156.2206  148.1764  132.1695
 RQ0  H57  H  HCH3  0   0.251  154.9572  149.3186  131.7344
 RQ0  H58  H  HCH2  0   0.232  168.1626  137.2179  130.8463
 RQ0  H59  H  HCH2  0   0.229  169.3302  138.4345  130.3615
 RQ0  H60  H  HCH3  0   0.237  167.3041  145.0410  129.8735
 RQ0  H61  H  HCH3  0   0.238  168.2029  144.1022  131.0444
 RQ0  H62  H  HCH3  0   0.238  169.0167  144.7193  129.6137
 RQ0  H63  H  HCH3  0   0.246  155.4599  155.5660  129.0484
 RQ0  H64  H  HCH3  0   0.237  155.3636  153.8920  128.4974
 RQ0  H65  H  HCH3  0   0.235  153.9693  154.6510  129.2344
 RQ0  H66  H  HCH2  0   0.235  167.3396  137.0094  128.5212
 RQ0  H67  H  HCH2  0   0.239  169.0365  136.6545  128.6864
 RQ0  H68  H  HCH3  0   0.242  165.1567  139.4093  130.5762
 RQ0  H69  H  HCH3  0   0.243  165.6658  138.5790  129.1161
 RQ0  H70  H  HCH3  0   0.233  165.6797  137.7256  130.6452
 RQ0  H71  H  HCH3  0   0.257  157.8235  155.5506  134.8121
 RQ0  H72  H  HCH3  0   0.254  158.6271  155.4937  133.2513
 RQ0  H73  H  HCH3  0   0.258  159.0354  156.7520  134.4112
 RQ0  H74  H  H     0   0.223  169.6307  138.9641  127.8404
 RQ0  H75  H  HCH3  0   0.238  166.2173  137.5966  126.9282
 RQ0  H76  H  HCH3  0   0.232  165.9118  139.1218  126.1026
 RQ0  H77  H  HCH3  0   0.236  166.6785  137.8062  125.2412
 RQ0  H78  H  HCH3  0   0.228  167.8680  140.7226  125.5503
 RQ0  H79  H  HCH3  0   0.244  169.5179  140.2022  125.9100
 RQ0  H80  H  HCH3  0   0.237  168.5934  139.4273  124.6220
 RQ0  H81  H  HCH3  0   0.238  153.5155  161.4037  131.3546
 RQ0  H82  H  HCH3  0   0.220  155.1173  161.4291  132.1135
 RQ0  H83  H  HCH3  0   0.225  154.8606  160.5316  130.6025
 RQ0  H84  H  HNH2  0   0.404  155.4211  159.7882  135.8192
 RQ0  H85  H  HNH2  0   0.406  154.2793  160.4167  134.6994

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
 RQ0  C08  C12  single  1.540  0.020  1.540
 RQ0  C08  C17  single  1.512  0.020  1.512
 RQ0  C12  C26  single  1.495  0.020  1.495
 RQ0  C26  C21  double  1.336  0.020  1.336
 RQ0  C38  C17  single  1.499  0.020  1.499
 RQ0  C21  C40  single  1.501  0.020  1.501
 RQ0  C21  C15  single  1.507  0.020  1.507
 RQ0  C17  C24  double  1.335  0.020  1.335
 RQ0  C15  C20  single  1.539  0.020  1.539
 RQ0  C20  C32  single  1.495  0.020  1.495
 RQ0  C24  C10  single  1.500  0.020  1.500
 RQ0  C48  C31  single  1.501  0.020  1.501
 RQ0  C61  C59  single  1.502  0.020  1.502
 RQ0  C32  C31  double  1.335  0.020  1.335
 RQ0  C31  C30  single  1.506  0.020  1.506
 RQ0  C10  C05  single  1.538  0.020  1.538
 RQ0  C58  C59  double  1.336  0.020  1.336
 RQ0  C58  C51  single  1.496  0.020  1.496
 RQ0  C59  C60  single  1.500  0.020  1.500
 RQ0  C47  C51  single  1.536  0.020  1.536
 RQ0  C47  C45  single  1.504  0.020  1.504
 RQ0  C49  C35  single  1.500  0.020  1.500
 RQ0  C43  C45  double  1.336  0.020  1.336
 RQ0  C43  C34  single  1.500  0.020  1.500
 RQ0  C62  O01  single  1.423  0.020  1.423
 RQ0  C37  C16  single  1.500  0.020  1.500
 RQ0  C30  C34  single  1.539  0.020  1.539
 RQ0  C45  C53  single  1.501  0.020  1.501
 RQ0  C22  C09  single  1.497  0.020  1.497
 RQ0  C22  C13  double  1.337  0.020  1.337
 RQ0  C09  C06  single  1.539  0.020  1.539
 RQ0  C05  C13  single  1.504  0.020  1.504
 RQ0  C13  C36  single  1.500  0.020  1.500
 RQ0  O01  C55  single  1.361  0.020  1.361
 RQ0  O02  C52  double  1.221  0.020  1.221
 RQ0  C29  C35  single  1.510  0.020  1.510
 RQ0  C29  C28  single  1.533  0.020  1.533
 RQ0  C35  C42  double  1.334  0.020  1.334
 RQ0  C16  C06  single  1.502  0.020  1.502
 RQ0  C16  C25  double  1.346  0.020  1.346
 RQ0  C52  C55  single  1.447  0.020  1.447
 RQ0  C52  C46  single  1.502  0.020  1.502
 RQ0  C55  C56  double  1.357  0.020  1.357
 RQ0  C39  C19  single  1.500  0.020  1.500
 RQ0  C42  C41  single  1.505  0.020  1.505
 RQ0  C41  C46  single  1.504  0.020  1.504
 RQ0  C28  C33  single  1.495  0.020  1.495
 RQ0  C11  C25  single  1.446  0.020  1.446
 RQ0  C11  C07  double  1.348  0.020  1.348
 RQ0  C46  C50  double  1.344  0.020  1.344
 RQ0  N04  C56  single  1.338  0.020  1.338
 RQ0  C56  C54  single  1.496  0.020  1.496
 RQ0  C33  C23  double  1.346  0.020  1.346
 RQ0  C19  C07  single  1.453  0.020  1.453
 RQ0  C19  C27  double  1.355  0.020  1.355
 RQ0  C23  C14  single  1.458  0.020  1.458
 RQ0  C23  C44  single  1.500  0.020  1.500
 RQ0  C18  C27  single  1.450  0.020  1.450
 RQ0  C18  C14  double  1.347  0.020  1.347
 RQ0  C50  C54  single  1.478  0.020  1.478
 RQ0  C50  C57  single  1.496  0.020  1.496
 RQ0  C54  O03  double  1.213  0.020  1.213
 RQ0  C05  H1   single  0.970  0.020  1.090
 RQ0  C05  H2   single  0.970  0.020  1.090
 RQ0  C06  H3   single  0.970  0.020  1.090
 RQ0  C06  H4   single  0.970  0.020  1.090
 RQ0  C07  H5   single  0.930  0.020  1.080
 RQ0  C08  H6   single  0.970  0.020  1.090
 RQ0  C08  H7   single  0.970  0.020  1.090
 RQ0  C09  H8   single  0.970  0.020  1.090
 RQ0  C09  H9   single  0.970  0.020  1.090
 RQ0  C10  H10  single  0.970  0.020  1.090
 RQ0  C10  H11  single  0.970  0.020  1.090
 RQ0  C11  H12  single  0.930  0.020  1.080
 RQ0  C12  H13  single  0.970  0.020  1.090
 RQ0  C12  H14  single  0.970  0.020  1.090
 RQ0  C14  H15  single  0.930  0.020  1.080
 RQ0  C15  H16  single  0.970  0.020  1.090
 RQ0  C15  H17  single  0.970  0.020  1.090
 RQ0  C18  H18  single  0.930  0.020  1.080
 RQ0  C20  H19  single  0.970  0.020  1.090
 RQ0  C20  H20  single  0.970  0.020  1.090
 RQ0  C22  H21  single  0.930  0.020  1.080
 RQ0  C24  H22  single  0.930  0.020  1.080
 RQ0  C25  H23  single  0.930  0.020  1.080
 RQ0  C26  H24  single  0.930  0.020  1.080
 RQ0  C27  H25  single  0.930  0.020  1.080
 RQ0  C28  H26  single  0.970  0.020  1.090
 RQ0  C28  H27  single  0.970  0.020  1.090
 RQ0  C29  H28  single  0.970  0.020  1.090
 RQ0  C29  H29  single  0.970  0.020  1.090
 RQ0  C30  H30  single  0.970  0.020  1.090
 RQ0  C30  H31  single  0.970  0.020  1.090
 RQ0  C32  H32  single  0.930  0.020  1.080
 RQ0  C33  H33  single  0.930  0.020  1.080
 RQ0  C34  H34  single  0.970  0.020  1.090
 RQ0  C34  H35  single  0.970  0.020  1.090
 RQ0  C36  H36  single  0.970  0.020  1.090
 RQ0  C36  H37  single  0.970  0.020  1.090
 RQ0  C36  H38  single  0.970  0.020  1.090
 RQ0  C37  H39  single  0.970  0.020  1.090
 RQ0  C37  H40  single  0.970  0.020  1.090
 RQ0  C37  H41  single  0.970  0.020  1.090
 RQ0  C38  H42  single  0.970  0.020  1.090
 RQ0  C38  H43  single  0.970  0.020  1.090
 RQ0  C38  H44  single  0.970  0.020  1.090
 RQ0  C39  H45  single  0.970  0.020  1.090
 RQ0  C39  H46  single  0.970  0.020  1.090
 RQ0  C39  H47  single  0.970  0.020  1.090
 RQ0  C40  H48  single  0.970  0.020  1.090
 RQ0  C40  H49  single  0.970  0.020  1.090
 RQ0  C40  H50  single  0.970  0.020  1.090
 RQ0  C41  H51  single  0.970  0.020  1.090
 RQ0  C41  H52  single  0.970  0.020  1.090
 RQ0  C42  H53  single  0.930  0.020  1.080
 RQ0  C43  H54  single  0.930  0.020  1.080
 RQ0  C44  H55  single  0.970  0.020  1.090
 RQ0  C44  H56  single  0.970  0.020  1.090
 RQ0  C44  H57  single  0.970  0.020  1.090
 RQ0  C47  H58  single  0.970  0.020  1.090
 RQ0  C47  H59  single  0.970  0.020  1.090
 RQ0  C48  H60  single  0.970  0.020  1.090
 RQ0  C48  H61  single  0.970  0.020  1.090
 RQ0  C48  H62  single  0.970  0.020  1.090
 RQ0  C49  H63  single  0.970  0.020  1.090
 RQ0  C49  H64  single  0.970  0.020  1.090
 RQ0  C49  H65  single  0.970  0.020  1.090
 RQ0  C51  H66  single  0.970  0.020  1.090
 RQ0  C51  H67  single  0.970  0.020  1.090
 RQ0  C53  H68  single  0.970  0.020  1.090
 RQ0  C53  H69  single  0.970  0.020  1.090
 RQ0  C53  H70  single  0.970  0.020  1.090
 RQ0  C57  H71  single  0.970  0.020  1.090
 RQ0  C57  H72  single  0.970  0.020  1.090
 RQ0  C57  H73  single  0.970  0.020  1.090
 RQ0  C58  H74  single  0.930  0.020  1.080
 RQ0  C60  H75  single  0.970  0.020  1.090
 RQ0  C60  H76  single  0.970  0.020  1.090
 RQ0  C60  H77  single  0.970  0.020  1.090
 RQ0  C61  H78  single  0.970  0.020  1.090
 RQ0  C61  H79  single  0.970  0.020  1.090
 RQ0  C61  H80  single  0.970  0.020  1.090
 RQ0  C62  H81  single  0.970  0.020  1.090
 RQ0  C62  H82  single  0.970  0.020  1.090
 RQ0  C62  H83  single  0.970  0.020  1.090
 RQ0  N04  H84  single  0.860  0.020  1.020
 RQ0  N04  H85  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
 RQ0  H2   C05  H1   106.36  3.000
 RQ0  H2   C05  C13  109.62  3.000
 RQ0  H1   C05  C13  109.52  3.000
 RQ0  H2   C05  C10  108.53  3.000
 RQ0  H1   C05  C10  108.07  3.000
 RQ0  C13  C05  C10  114.43  3.000
 RQ0  H4   C06  H3   106.74  3.000
 RQ0  H4   C06  C16  109.42  3.000
 RQ0  H3   C06  C16  110.29  3.000
 RQ0  H4   C06  C09  108.26  3.000
 RQ0  H3   C06  C09  109.13  3.000
 RQ0  C16  C06  C09  112.80  3.000
 RQ0  H5   C07  C19  115.89  3.000
 RQ0  H5   C07  C11  118.17  3.000
 RQ0  C19  C07  C11  125.93  3.000
 RQ0  H7   C08  H6   106.25  3.000
 RQ0  H7   C08  C17  109.67  3.000
 RQ0  H6   C08  C17  110.54  3.000
 RQ0  H7   C08  C12  109.23  3.000
 RQ0  H6   C08  C12  108.21  3.000
 RQ0  C17  C08  C12  112.72  3.000
 RQ0  H9   C09  H8   106.21  3.000
 RQ0  H9   C09  C22  109.29  3.000
 RQ0  H8   C09  C22  111.16  3.000
 RQ0  H9   C09  C06  108.33  3.000
 RQ0  H8   C09  C06  109.78  3.000
 RQ0  C22  C09  C06  111.88  3.000
 RQ0  H11  C10  H10  106.33  3.000
 RQ0  H11  C10  C24  111.49  3.000
 RQ0  H10  C10  C24  109.51  3.000
 RQ0  H11  C10  C05  108.89  3.000
 RQ0  H10  C10  C05  109.99  3.000
 RQ0  C24  C10  C05  110.54  3.000
 RQ0  H12  C11  C25  117.71  3.000
 RQ0  H12  C11  C07  119.01  3.000
 RQ0  C25  C11  C07  123.28  3.000
 RQ0  H14  C12  H13  106.40  3.000
 RQ0  H14  C12  C26  111.11  3.000
 RQ0  H13  C12  C26  110.03  3.000
 RQ0  H14  C12  C08  108.70  3.000
 RQ0  H13  C12  C08  108.11  3.000
 RQ0  C26  C12  C08  112.28  3.000
 RQ0  C36  C13  C22  124.47  3.000
 RQ0  C36  C13  C05  115.47  3.000
 RQ0  C22  C13  C05  120.06  3.000
 RQ0  H15  C14  C23  115.31  3.000
 RQ0  H15  C14  C18  119.18  3.000
 RQ0  C23  C14  C18  125.51  3.000
 RQ0  H17  C15  H16  106.66  3.000
 RQ0  H17  C15  C21  110.58  3.000
 RQ0  H16  C15  C21  110.07  3.000
 RQ0  H17  C15  C20  108.62  3.000
 RQ0  H16  C15  C20  109.02  3.000
 RQ0  C21  C15  C20  111.74  3.000
 RQ0  C37  C16  C25  124.23  3.000
 RQ0  C25  C16  C06  120.47  3.000
 RQ0  C37  C16  C06  115.29  3.000
 RQ0  C38  C17  C24  124.06  3.000
 RQ0  C24  C17  C08  120.46  3.000
 RQ0  C38  C17  C08  115.44  3.000
 RQ0  H18  C18  C27  114.30  3.000
 RQ0  H18  C18  C14  118.44  3.000
 RQ0  C27  C18  C14  127.22  3.000
 RQ0  C39  C19  C27  123.71  3.000
 RQ0  C27  C19  C07  117.80  3.000
 RQ0  C39  C19  C07  118.47  3.000
 RQ0  H20  C20  H19  106.13  3.000
 RQ0  H20  C20  C32  108.87  3.000
 RQ0  H19  C20  C32  111.14  3.000
 RQ0  H20  C20  C15  108.03  3.000
 RQ0  H19  C20  C15  109.72  3.000
 RQ0  C32  C20  C15  112.68  3.000
 RQ0  C40  C21  C26  124.97  3.000
 RQ0  C40  C21  C15  114.82  3.000
 RQ0  C26  C21  C15  120.16  3.000
 RQ0  H21  C22  C13  117.43  3.000
 RQ0  H21  C22  C09  114.90  3.000
 RQ0  C13  C22  C09  127.64  3.000
 RQ0  C44  C23  C33  124.21  3.000
 RQ0  C44  C23  C14  117.84  3.000
 RQ0  C33  C23  C14  117.94  3.000
 RQ0  H22  C24  C17  117.60  3.000
 RQ0  H22  C24  C10  115.58  3.000
 RQ0  C17  C24  C10  126.65  3.000
 RQ0  H23  C25  C16  117.59  3.000
 RQ0  H23  C25  C11  115.82  3.000
 RQ0  C16  C25  C11  126.58  3.000
 RQ0  H24  C26  C21  117.06  3.000
 RQ0  H24  C26  C12  114.74  3.000
 RQ0  C21  C26  C12  128.12  3.000
 RQ0  H25  C27  C19  116.39  3.000
 RQ0  H25  C27  C18  114.32  3.000
 RQ0  C19  C27  C18  129.22  3.000
 RQ0  H27  C28  H26  105.59  3.000
 RQ0  H27  C28  C33  111.17  3.000
 RQ0  H26  C28  C33  109.66  3.000
 RQ0  H27  C28  C29  107.66  3.000
 RQ0  H26  C28  C29  110.02  3.000
 RQ0  C33  C28  C29  112.49  3.000
 RQ0  H29  C29  H28  104.98  3.000
 RQ0  H29  C29  C35  108.32  3.000
 RQ0  H28  C29  C35  107.58  3.000
 RQ0  H29  C29  C28  108.15  3.000
 RQ0  H28  C29  C28  108.80  3.000
 RQ0  C35  C29  C28  118.24  3.000
 RQ0  H31  C30  H30  106.69  3.000
 RQ0  H31  C30  C34  108.40  3.000
 RQ0  H30  C30  C34  108.65  3.000
 RQ0  H31  C30  C31  110.19  3.000
 RQ0  H30  C30  C31  109.33  3.000
 RQ0  C34  C30  C31  113.34  3.000
 RQ0  C48  C31  C32  124.59  3.000
 RQ0  C32  C31  C30  120.46  3.000
 RQ0  C48  C31  C30  114.95  3.000
 RQ0  H32  C32  C31  117.34  3.000
 RQ0  H32  C32  C20  114.91  3.000
 RQ0  C31  C32  C20  127.73  3.000
 RQ0  H33  C33  C28  115.36  3.000
 RQ0  H33  C33  C23  116.81  3.000
 RQ0  C28  C33  C23  127.78  3.000
 RQ0  H35  C34  H34  105.86  3.000
 RQ0  H35  C34  C43  109.41  3.000
 RQ0  H34  C34  C43  110.92  3.000
 RQ0  H35  C34  C30  109.57  3.000
 RQ0  H34  C34  C30  108.18  3.000
 RQ0  C43  C34  C30  112.66  3.000
 RQ0  C49  C35  C42  124.55  3.000
 RQ0  C42  C35  C29  122.60  3.000
 RQ0  C49  C35  C29  112.84  3.000
 RQ0  H38  C36  H37  107.66  3.000
 RQ0  H38  C36  H36  106.41  3.000
 RQ0  H37  C36  H36  107.49  3.000
 RQ0  H38  C36  C13  110.13  3.000
 RQ0  H37  C36  C13  113.41  3.000
 RQ0  H36  C36  C13  111.43  3.000
 RQ0  H41  C37  H40  106.37  3.000
 RQ0  H41  C37  H39  107.28  3.000
 RQ0  H40  C37  H39  107.64  3.000
 RQ0  H41  C37  C16  111.36  3.000
 RQ0  H40  C37  C16  110.24  3.000
 RQ0  H39  C37  C16  113.61  3.000
 RQ0  H44  C38  H43  106.26  3.000
 RQ0  H44  C38  H42  107.53  3.000
 RQ0  H43  C38  H42  107.87  3.000
 RQ0  H44  C38  C17  110.61  3.000
 RQ0  H43  C38  C17  110.53  3.000
 RQ0  H42  C38  C17  113.70  3.000
 RQ0  H47  C39  H46  106.91  3.000
 RQ0  H47  C39  H45  107.58  3.000
 RQ0  H46  C39  H45  107.39  3.000
 RQ0  H47  C39  C19  111.14  3.000
 RQ0  H46  C39  C19  111.79  3.000
 RQ0  H45  C39  C19  111.76  3.000
 RQ0  H50  C40  H49  107.32  3.000
 RQ0  H50  C40  H48  106.47  3.000
 RQ0  H49  C40  H48  107.69  3.000
 RQ0  H50  C40  C21  111.27  3.000
 RQ0  H49  C40  C21  113.64  3.000
 RQ0  H48  C40  C21  110.13  3.000
 RQ0  H52  C41  H51  106.50  3.000
 RQ0  H52  C41  C46  110.00  3.000
 RQ0  H51  C41  C46  109.68  3.000
 RQ0  H52  C41  C42  111.77  3.000
 RQ0  H51  C41  C42  109.37  3.000
 RQ0  C46  C41  C42  109.48  3.000
 RQ0  H53  C42  C41  113.48  3.000
 RQ0  H53  C42  C35  118.65  3.000
 RQ0  C41  C42  C35  127.86  3.000
 RQ0  H54  C43  C45  117.45  3.000
 RQ0  H54  C43  C34  115.95  3.000
 RQ0  C45  C43  C34  126.57  3.000
 RQ0  H57  C44  H56  107.56  3.000
 RQ0  H57  C44  H55  107.56  3.000
 RQ0  H56  C44  H55  106.72  3.000
 RQ0  H57  C44  C23  112.72  3.000
 RQ0  H56  C44  C23  111.09  3.000
 RQ0  H55  C44  C23  110.92  3.000
 RQ0  C53  C45  C47  115.25  3.000
 RQ0  C53  C45  C43  123.76  3.000
 RQ0  C47  C45  C43  120.99  3.000
 RQ0  C52  C46  C50  120.67  3.000
 RQ0  C50  C46  C41  123.26  3.000
 RQ0  C52  C46  C41  115.98  3.000
 RQ0  H59  C47  H58  106.51  3.000
 RQ0  H59  C47  C51  109.19  3.000
 RQ0  H58  C47  C51  107.85  3.000
 RQ0  H59  C47  C45  109.82  3.000
 RQ0  H58  C47  C45  108.93  3.000
 RQ0  C51  C47  C45  114.23  3.000
 RQ0  H62  C48  H61  107.40  3.000
 RQ0  H62  C48  H60  107.68  3.000
 RQ0  H61  C48  H60  106.26  3.000
 RQ0  H62  C48  C31  113.77  3.000
 RQ0  H61  C48  C31  110.94  3.000
 RQ0  H60  C48  C31  110.45  3.000
 RQ0  H65  C49  H64  106.42  3.000
 RQ0  H65  C49  H63  107.66  3.000
 RQ0  H64  C49  H63  108.22  3.000
 RQ0  H65  C49  C35  110.31  3.000
 RQ0  H64  C49  C35  110.16  3.000
 RQ0  H63  C49  C35  113.77  3.000
 RQ0  C57  C50  C54  114.91  3.000
 RQ0  C57  C50  C46  125.27  3.000
 RQ0  C54  C50  C46  119.80  3.000
 RQ0  H67  C51  H66  105.62  3.000
 RQ0  H67  C51  C58  108.70  3.000
 RQ0  H66  C51  C58  111.76  3.000
 RQ0  H67  C51  C47  107.42  3.000
 RQ0  H66  C51  C47  110.09  3.000
 RQ0  C58  C51  C47  112.88  3.000
 RQ0  O02  C52  C55  120.94  3.000
 RQ0  C55  C52  C46  119.10  3.000
 RQ0  O02  C52  C46  119.96  3.000
 RQ0  H70  C53  H69  106.48  3.000
 RQ0  H70  C53  H68  107.98  3.000
 RQ0  H69  C53  H68  107.13  3.000
 RQ0  H70  C53  C45  110.98  3.000
 RQ0  H69  C53  C45  110.79  3.000
 RQ0  H68  C53  C45  113.16  3.000
 RQ0  O03  C54  C56  118.95  3.000
 RQ0  O03  C54  C50  121.40  3.000
 RQ0  C56  C54  C50  119.65  3.000
 RQ0  O01  C55  C56  119.84  3.000
 RQ0  C56  C55  C52  121.47  3.000
 RQ0  O01  C55  C52  118.69  3.000
 RQ0  N04  C56  C55  124.71  3.000
 RQ0  N04  C56  C54  116.02  3.000
 RQ0  C55  C56  C54  119.26  3.000
 RQ0  H73  C57  H72  107.87  3.000
 RQ0  H73  C57  H71  106.92  3.000
 RQ0  H72  C57  H71  107.56  3.000
 RQ0  H73  C57  C50  111.12  3.000
 RQ0  H72  C57  C50  112.51  3.000
 RQ0  H71  C57  C50  110.62  3.000
 RQ0  H74  C58  C59  117.17  3.000
 RQ0  H74  C58  C51  114.22  3.000
 RQ0  C59  C58  C51  128.60  3.000
 RQ0  C61  C59  C60  113.82  3.000
 RQ0  C60  C59  C58  125.07  3.000
 RQ0  C61  C59  C58  121.11  3.000
 RQ0  H77  C60  H76  106.31  3.000
 RQ0  H77  C60  H75  107.71  3.000
 RQ0  H76  C60  H75  107.68  3.000
 RQ0  H77  C60  C59  110.55  3.000
 RQ0  H76  C60  C59  110.31  3.000
 RQ0  H75  C60  C59  113.95  3.000
 RQ0  H80  C61  H79  107.82  3.000
 RQ0  H80  C61  H78  106.39  3.000
 RQ0  H79  C61  H78  108.03  3.000
 RQ0  H80  C61  C59  110.81  3.000
 RQ0  H79  C61  C59  112.39  3.000
 RQ0  H78  C61  C59  111.15  3.000
 RQ0  H83  C62  H82  108.78  3.000
 RQ0  H83  C62  H81  108.64  3.000
 RQ0  H82  C62  H81  108.69  3.000
 RQ0  H83  C62  O01  111.89  3.000
 RQ0  H82  C62  O01  111.60  3.000
 RQ0  H81  C62  O01  107.14  3.000
 RQ0  H85  N04  H84  117.36  3.000
 RQ0  H85  N04  C56  120.32  3.000
 RQ0  H84  N04  C56  119.68  3.000
 RQ0  C62  O01  C55  114.47  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
 RQ0  Var_01  C52  C46  C41  C42   -94.48  30.0  3
 RQ0  Var_02  H71  C57  C50  C46  -115.48  30.0  3
 RQ0  Var_03  H84  N04  C56  C54    -8.74  30.0  2
 RQ0  Var_04  C46  C41  C42  C35   114.39  30.0  3
 RQ0  Var_05  H81  C62  O01  C55  -176.60  30.0  3
 RQ0  Var_06  C09  C22  C13  C05   179.15   0.0  2
 RQ0  Var_07  C11  C25  C16  C06  -177.54   0.0  2
 RQ0  Var_08  C18  C27  C19  C07   179.60   0.0  2
 RQ0  Var_09  C10  C24  C17  C08  -173.23   0.0  2
 RQ0  Var_10  C40  C21  C26  C12    -4.41   0.0  2
 RQ0  Var_11  C28  C33  C23  C14   177.06   0.0  2
 RQ0  Var_12  C25  C11  C07  C19  -178.92   0.0  2
 RQ0  Var_13  C48  C31  C32  C20     0.66   0.0  2
 RQ0  Var_14  C27  C18  C14  C23   177.78   0.0  2
 RQ0  Var_15  C41  C42  C35  C29  -177.76   0.0  2
 RQ0  Var_16  C47  C45  C43  C34   179.46   0.0  2
 RQ0  Var_17  C61  C59  C58  C51  -177.71   0.0  2
 RQ0  Var_18  C17  C24  C10  C05    89.22  30.0  2
 RQ0  Var_19  C13  C22  C09  C06  -105.47  30.0  2
 RQ0  Var_20  C16  C25  C11  C07   179.73  30.0  2
 RQ0  Var_21  C21  C26  C12  C08  -117.69  30.0  3
 RQ0  Var_22  C22  C13  C05  C10   115.37  30.0  3
 RQ0  Var_23  C24  C10  C05  C13  -177.58  30.0  1
 RQ0  Var_24  C19  C27  C18  C14   -34.06  30.0  2
 RQ0  Var_25  C31  C32  C20  C15   104.29  30.0  3
 RQ0  Var_26  C22  C09  C06  C16   179.99  30.0  1
 RQ0  Var_27  C26  C12  C08  C17    52.87  30.0  3
 RQ0  Var_28  C33  C23  C14  C18  -179.49  30.0  1
 RQ0  Var_29  C26  C21  C15  C20  -103.06  30.0  1
 RQ0  Var_30  C32  C20  C15  C21   175.38  30.0  3
 RQ0  Var_31  C29  C28  C33  C23  -104.98  30.0  1
 RQ0  Var_32  C45  C43  C34  C30   -88.93  30.0  2
 RQ0  Var_33  C43  C34  C30  C31   -64.65  30.0  3
 RQ0  Var_34  C34  C30  C31  C32    99.27  30.0  3
 RQ0  Var_35  C35  C29  C28  C33   -67.35  30.0  2
 RQ0  Var_36  C51  C47  C45  C43  -121.17  30.0  2
 RQ0  Var_37  C58  C51  C47  C45    64.70  30.0  3
 RQ0  Var_38  C59  C58  C51  C47  -125.47  30.0  1
 RQ0  Var_39  H36  C36  C13  C05    65.26  30.0  3
 RQ0  Var_40  H39  C37  C16  C06  -167.72  30.0  3
 RQ0  Var_41  H45  C39  C19  C07   158.66  30.0  3
 RQ0  Var_42  H42  C38  C17  C08   177.90  30.0  3
 RQ0  Var_43  H55  C44  C23  C14   -57.72  30.0  3
 RQ0  Var_44  H48  C40  C21  C15    59.53  30.0  3
 RQ0  Var_45  H63  C49  C35  C29   172.94  30.0  3
 RQ0  Var_46  H60  C48  C31  C30   -63.41  30.0  3
 RQ0  Var_47  H68  C53  C45  C43   -12.71  30.0  3
 RQ0  Var_48  H78  C61  C59  C58  -119.75  30.0  3
 RQ0  Var_49  H75  C60  C59  C58     2.25  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
 RQ0  plan-1   C41  0.020
 RQ0  plan-1   C46  0.020
 RQ0  plan-1   C50  0.020
 RQ0  plan-1   C52  0.020
 RQ0  plan-1   C54  0.020
 RQ0  plan-1   C55  0.020
 RQ0  plan-1   C56  0.020
 RQ0  plan-1   C57  0.020
 RQ0  plan-1   N04  0.020
 RQ0  plan-1   O01  0.020
 RQ0  plan-1   O02  0.020
 RQ0  plan-1   O03  0.020
 RQ0  plan-2   C34  0.020
 RQ0  plan-2   C43  0.020
 RQ0  plan-2   C45  0.020
 RQ0  plan-2   C47  0.020
 RQ0  plan-2   C53  0.020
 RQ0  plan-2   H54  0.020
 RQ0  plan-3   C05  0.020
 RQ0  plan-3   C09  0.020
 RQ0  plan-3   C13  0.020
 RQ0  plan-3   C22  0.020
 RQ0  plan-3   C36  0.020
 RQ0  plan-3   H21  0.020
 RQ0  plan-4   C29  0.020
 RQ0  plan-4   C35  0.020
 RQ0  plan-4   C41  0.020
 RQ0  plan-4   C42  0.020
 RQ0  plan-4   C49  0.020
 RQ0  plan-4   H53  0.020
 RQ0  plan-5   C06  0.020
 RQ0  plan-5   C11  0.020
 RQ0  plan-5   C16  0.020
 RQ0  plan-5   C25  0.020
 RQ0  plan-5   C37  0.020
 RQ0  plan-5   H23  0.020
 RQ0  plan-6   C07  0.020
 RQ0  plan-6   C11  0.020
 RQ0  plan-6   C19  0.020
 RQ0  plan-6   C25  0.020
 RQ0  plan-6   H5   0.020
 RQ0  plan-6   H12  0.020
 RQ0  plan-7   C14  0.020
 RQ0  plan-7   C23  0.020
 RQ0  plan-7   C28  0.020
 RQ0  plan-7   C33  0.020
 RQ0  plan-7   C44  0.020
 RQ0  plan-7   H33  0.020
 RQ0  plan-8   C07  0.020
 RQ0  plan-8   C18  0.020
 RQ0  plan-8   C19  0.020
 RQ0  plan-8   C27  0.020
 RQ0  plan-8   C39  0.020
 RQ0  plan-8   H25  0.020
 RQ0  plan-9   C14  0.020
 RQ0  plan-9   C18  0.020
 RQ0  plan-9   C23  0.020
 RQ0  plan-9   C27  0.020
 RQ0  plan-9   H15  0.020
 RQ0  plan-9   H18  0.020
 RQ0  plan-10  C12  0.020
 RQ0  plan-10  C15  0.020
 RQ0  plan-10  C21  0.020
 RQ0  plan-10  C26  0.020
 RQ0  plan-10  C40  0.020
 RQ0  plan-10  H24  0.020
 RQ0  plan-11  C08  0.020
 RQ0  plan-11  C10  0.020
 RQ0  plan-11  C17  0.020
 RQ0  plan-11  C24  0.020
 RQ0  plan-11  C38  0.020
 RQ0  plan-11  H22  0.020
 RQ0  plan-12  C20  0.020
 RQ0  plan-12  C30  0.020
 RQ0  plan-12  C31  0.020
 RQ0  plan-12  C32  0.020
 RQ0  plan-12  C48  0.020
 RQ0  plan-12  H32  0.020
 RQ0  plan-13  C51  0.020
 RQ0  plan-13  C58  0.020
 RQ0  plan-13  C59  0.020
 RQ0  plan-13  C60  0.020
 RQ0  plan-13  C61  0.020
 RQ0  plan-13  H74  0.020

