# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 11:49:20 2020
#   Inital geometry file: a 245 line input string
#   Ligand name: 5-[3-[5-[diethyl-[(2-nitrophenyl)methyl]azaniumyl]pentyl]-4-methyl-2,6-bis(oxidanylidene)pyrimidin-1-yl]pentyl-diethyl-[(2-nitrophenyl)methyl]azanium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[N+](CC)(CCCCCN1C(=CC(=O)N(CCCCC[N+](CC)(CC)Cc2ccccc2[N+]([O-])=O)C1=O)C)Cc3ccccc3[N+]([O-])=O
#
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
 G0W  G0W  5-[3-[5-[diethyl-[(2-nitrophenyl)methyl]azaniumyl]pentyl]-4-methyl-2,6-bis(oxidanylidene)pyrimidin-1-yl]pentyl-diethyl-[(2-nitrophenyl)methyl]azanium  ligand  105  49  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_G0W
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
 G0W  C01   C  CH3    0  -0.719   -8.7017  -1.8013  -0.0617
 G0W  C02   C  CH2    0  -0.347   -8.3621  -0.7437   0.9671
 G0W  N03   N  NT     1  -0.403   -7.6732   0.4926   0.4399
 G0W  C04   C  CH2    0  -0.353   -7.1166   1.2248   1.6371
 G0W  C05   C  CH3    0  -0.716   -6.2283   2.4081   1.3202
 G0W  C06   C  CH2    0  -0.332   -6.5681   0.1312  -0.5198
 G0W  C07   C  CH2    0  -0.482   -5.4468  -0.7021   0.0698
 G0W  C08   C  CH2    0  -0.427   -4.3965  -0.9757  -1.0031
 G0W  C09   C  CH2    0  -0.436   -3.2364  -1.7978  -0.4588
 G0W  C10   C  CH2    0  -0.327   -2.1746  -2.0318  -1.5242
 G0W  N11   N  NR6    0  -0.586   -1.0656  -2.8528  -1.0352
 G0W  C12   C  CR6    0   0.439   -1.0888  -4.2209  -1.1386
 G0W  C13   C  CH3    0  -0.752   -2.2331  -4.8691  -1.8444
 G0W  C14   C  CR16   0  -0.541   -0.0820  -4.9594  -0.6267
 G0W  C15   C  CR6    0   0.599    1.0306  -4.3495   0.0412
 G0W  O16   O  O      0  -0.483    1.9774  -4.9629   0.5068
 G0W  N17   N  NR6    0  -0.597    0.9676  -2.9611   0.1405
 G0W  C18   C  CH2    0  -0.305    2.0637  -2.2671   0.8138
 G0W  C19   C  CH2    0  -0.432    3.2138  -1.9320  -0.1247
 G0W  C20   C  CH2    0  -0.429    4.3046  -1.1635   0.6090
 G0W  C21   C  CH2    0  -0.482    5.5084  -0.8733  -0.2826
 G0W  C22   C  CH2    0  -0.332    6.5547  -0.1298   0.5251
 G0W  N23   N  NT     1  -0.404    7.7790   0.3004  -0.2407
 G0W  C24   C  CH2    0  -0.348    8.4505  -0.8902  -0.8798
 G0W  C25   C  CH3    0  -0.719    8.7135  -2.0614   0.0429
 G0W  C26   C  CH2    0  -0.349    7.4091   1.2540  -1.3512
 G0W  C27   C  CH3    0  -0.720    6.4564   2.3690  -0.9680
 G0W  C28   C  CH2    0  -0.439    8.6860   0.9707   0.7801
 G0W  C29   C  CR6    0   0.132   10.0194   1.4398   0.2595
 G0W  C30   C  CR16   0  -0.304   11.0756   0.5314   0.2133
 G0W  C31   C  CR16   0  -0.209   12.3219   0.8737  -0.2875
 G0W  C32   C  CR16   0  -0.258   12.5486   2.1522  -0.7685
 G0W  C33   C  CR16   0  -0.241   11.5308   3.0893  -0.7214
 G0W  C34   C  CR6    0   0.186   10.3027   2.7328  -0.1898
 G0W  N35   N  N      1   0.315    9.3331   3.8162  -0.0810
 G0W  O36   O  O      0  -0.350    9.1355   4.4887  -1.0624
 G0W  O37   O  O     -1  -0.360    8.8103   3.9951   0.9942
 G0W  C38   C  CR6    0   0.769   -0.0398  -2.1874  -0.3911
 G0W  O39   O  O      0  -0.490   -0.0326  -0.9751  -0.2993
 G0W  C40   C  CH2    0  -0.440   -8.6367   1.3651  -0.3496
 G0W  C41   C  CR6    0   0.133   -9.8235   1.8841   0.4205
 G0W  C42   C  CR16   0  -0.304   -9.6773   3.0616   1.1511
 G0W  C43   C  CR16   0  -0.209  -10.7044   3.5851   1.9211
 G0W  C44   C  CR16   0  -0.258  -11.9231   2.9317   1.9879
 G0W  C45   C  CR16   0  -0.242  -12.1151   1.7701   1.2595
 G0W  C46   C  CR6    0   0.185  -11.0840   1.2817   0.4744
 G0W  N47   N  N      1   0.316  -11.4171   0.1187  -0.3389
 G0W  O48   O  O      0  -0.350  -11.9583  -0.8095   0.2091
 G0W  O49   O  O     -1  -0.360  -11.1605   0.1675  -1.5193
 G0W  H01   H  HCH3   0   0.261   -7.8175  -2.3262  -0.4182
 G0W  H01A  H  HCH3   0   0.287   -9.3370  -2.5370   0.4285
 G0W  H01B  H  HCH3   0   0.245   -9.2417  -1.4330  -0.9311
 G0W  H02   H  HCH2   0   0.305   -9.2460  -0.3988   1.5027
 G0W  H02A  H  HCH2   0   0.314   -7.7033  -1.1708   1.7195
 G0W  H04   H  HCH2   0   0.314   -7.9695   1.5172   2.2475
 G0W  H04A  H  HCH2   0   0.316   -6.5611   0.4908   2.2172
 G0W  H05   H  HCH3   0   0.260   -5.2783   2.1105   0.8798
 G0W  H05A  H  HCH3   0   0.256   -6.6888   3.1470   0.6671
 G0W  H05B  H  HCH3   0   0.285   -6.0047   2.9044   2.2633
 G0W  H06   H  HCH2   0   0.314   -7.0347  -0.3907  -1.3549
 G0W  H06A  H  HCH2   0   0.311   -6.1757   1.0677  -0.9156
 G0W  H07   H  HCH2   0   0.260   -4.9719  -0.1844   0.9055
 G0W  H07A  H  HCH2   0   0.259   -5.8201  -1.6535   0.4556
 G0W  H08   H  HCH2   0   0.239   -4.8571  -1.5011  -1.8453
 G0W  H08A  H  HCH2   0   0.239   -4.0202  -0.0260  -1.3954
 G0W  H09   H  HCH2   0   0.244   -2.7898  -1.2834   0.3958
 G0W  H09A  H  HCH2   0   0.236   -3.6086  -2.7575  -0.0888
 G0W  H10   H  HCH2   0   0.275   -2.6041  -2.5202  -2.3961
 G0W  H10A  H  HCH2   0   0.281   -1.7718  -1.0844  -1.8746
 G0W  H13   H  HCH3   0   0.278   -2.2521  -4.5964  -2.9003
 G0W  H13A  H  HCH3   0   0.281   -2.1381  -5.9494  -1.7784
 G0W  H13B  H  HCH3   0   0.270   -3.1941  -4.5884  -1.4127
 G0W  H14   H  HCR6   0   0.280   -0.0941  -6.0350  -0.7176
 G0W  H18   H  HCH2   0   0.264    1.6676  -1.3617   1.2678
 G0W  H18A  H  HCH2   0   0.262    2.4124  -2.9040   1.6243
 G0W  H19   H  HCH2   0   0.236    3.6276  -2.8534  -0.5420
 G0W  H19A  H  HCH2   0   0.235    2.8471  -1.3372  -0.9653
 G0W  H20   H  HCH2   0   0.238    3.8959  -0.2232   0.9916
 G0W  H20A  H  HCH2   0   0.236    4.6307  -1.7365   1.4828
 G0W  H21   H  HCH2   0   0.257    5.9019  -1.8185  -0.6615
 G0W  H21A  H  HCH2   0   0.259    5.1869  -0.2927  -1.1508
 G0W  H22   H  HCH2   0   0.313    6.1299   0.7707   0.9676
 G0W  H22A  H  HCH2   0   0.314    6.9042  -0.7460   1.3531
 G0W  H24   H  HCH2   0   0.313    7.8107  -1.2056  -1.7018
 G0W  H24A  H  HCH2   0   0.314    9.3702  -0.5259  -1.3341
 G0W  H25   H  HCH3   0   0.255    9.2423  -1.7969   0.9566
 G0W  H25A  H  HCH3   0   0.261    7.8018  -2.5858   0.3222
 G0W  H25B  H  HCH3   0   0.286    9.3417  -2.7661  -0.4997
 G0W  H26   H  HCH2   0   0.305    8.3453   1.6352  -1.7573
 G0W  H26A  H  HCH2   0   0.312    6.9581   0.6530  -2.1378
 G0W  H27   H  HCH3   0   0.287    6.4433   3.0840  -1.7887
 G0W  H27A  H  HCH3   0   0.263    5.4385   2.0069  -0.8374
 G0W  H27B  H  HCH3   0   0.245    6.7328   2.9111  -0.0667
 G0W  H28   H  HCH2   0   0.331    8.1038   1.7681   1.2291
 G0W  H28A  H  HCH2   0   0.341    8.8498   0.2354   1.5647
 G0W  H30   H  HCR6   0   0.294   10.9293  -0.4731   0.5874
 G0W  H31   H  HCR6   0   0.286   13.1123   0.1364  -0.2976
 G0W  H32   H  HCR6   0   0.289   13.5146   2.4308  -1.1655
 G0W  H33   H  HCR6   0   0.305   11.7065   4.0995  -1.0640
 G0W  H40   H  HCH2   0   0.341   -8.0563   2.2133  -0.7068
 G0W  H40A  H  HCH2   0   0.334   -8.9167   0.7953  -1.2305
 G0W  H42   H  HCR6   0   0.294   -8.7381   3.5969   1.1125
 G0W  H43   H  HCR6   0   0.286  -10.5457   4.5049   2.4665
 G0W  H44   H  HCR6   0   0.289  -12.7293   3.3266   2.5898
 G0W  H45   H  HCR6   0   0.305  -13.0730   1.2693   1.2774

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
 G0W  C01  C02   single    1.514  0.020  1.514
 G0W  C02  N03   single    1.510  0.020  1.510
 G0W  N03  C04   single    1.510  0.020  1.510
 G0W  N03  C06   single    1.508  0.020  1.508
 G0W  N03  C40   single    1.521  0.020  1.521
 G0W  C04  C05   single    1.513  0.020  1.513
 G0W  C06  C07   single    1.516  0.020  1.516
 G0W  C07  C08   single    1.526  0.020  1.526
 G0W  C08  C09   single    1.522  0.020  1.522
 G0W  C09  C10   single    1.522  0.020  1.522
 G0W  C10  N11   single    1.464  0.020  1.464
 G0W  N11  C12   single    1.372  0.020  1.372
 G0W  N11  C38   single    1.382  0.020  1.382
 G0W  C12  C13   single    1.493  0.020  1.493
 G0W  C12  C14   double    1.349  0.020  1.349
 G0W  C14  C15   single    1.434  0.020  1.434
 G0W  C15  O16   double    1.220  0.020  1.220
 G0W  C15  N17   single    1.393  0.020  1.393
 G0W  N17  C18   single    1.462  0.020  1.462
 G0W  N17  C38   single    1.377  0.020  1.377
 G0W  C18  C19   single    1.522  0.020  1.522
 G0W  C19  C20   single    1.523  0.020  1.523
 G0W  C20  C21   single    1.526  0.020  1.526
 G0W  C21  C22   single    1.516  0.020  1.516
 G0W  C22  N23   single    1.507  0.020  1.507
 G0W  N23  C24   single    1.509  0.020  1.509
 G0W  N23  C26   single    1.510  0.020  1.510
 G0W  N23  C28   single    1.521  0.020  1.521
 G0W  C24  C25   single    1.514  0.020  1.514
 G0W  C26  C27   single    1.516  0.020  1.516
 G0W  C28  C29   single    1.506  0.020  1.506
 G0W  C29  C30   aromatic  1.394  0.020  1.394
 G0W  C29  C34   aromatic  1.398  0.020  1.398
 G0W  C30  C31   aromatic  1.386  0.020  1.386
 G0W  C31  C32   aromatic  1.385  0.020  1.385
 G0W  C32  C33   aromatic  1.384  0.020  1.384
 G0W  C33  C34   aromatic  1.385  0.020  1.385
 G0W  C34  N35   single    1.458  0.020  1.458
 G0W  N35  O36   double    1.206  0.020  1.206
 G0W  N35  O37   single    1.209  0.020  1.209
 G0W  C38  O39   double    1.216  0.020  1.216
 G0W  C40  C41   single    1.507  0.020  1.507
 G0W  C41  C42   aromatic  1.393  0.020  1.393
 G0W  C41  C46   aromatic  1.398  0.020  1.398
 G0W  C42  C43   aromatic  1.386  0.020  1.386
 G0W  C43  C44   aromatic  1.384  0.020  1.384
 G0W  C44  C45   aromatic  1.384  0.020  1.384
 G0W  C45  C46   aromatic  1.385  0.020  1.385
 G0W  C46  N47   single    1.458  0.020  1.458
 G0W  N47  O48   double    1.206  0.020  1.206
 G0W  N47  O49   single    1.209  0.020  1.209
 G0W  C01  H01   single    0.970  0.020  1.090
 G0W  C01  H01A  single    0.970  0.020  1.090
 G0W  C01  H01B  single    0.970  0.020  1.090
 G0W  C02  H02   single    0.970  0.020  1.090
 G0W  C02  H02A  single    0.970  0.020  1.090
 G0W  C04  H04   single    0.970  0.020  1.090
 G0W  C04  H04A  single    0.970  0.020  1.090
 G0W  C05  H05   single    0.970  0.020  1.090
 G0W  C05  H05A  single    0.970  0.020  1.090
 G0W  C05  H05B  single    0.970  0.020  1.090
 G0W  C06  H06   single    0.970  0.020  1.090
 G0W  C06  H06A  single    0.970  0.020  1.090
 G0W  C07  H07   single    0.970  0.020  1.090
 G0W  C07  H07A  single    0.970  0.020  1.090
 G0W  C08  H08   single    0.970  0.020  1.090
 G0W  C08  H08A  single    0.970  0.020  1.090
 G0W  C09  H09   single    0.970  0.020  1.090
 G0W  C09  H09A  single    0.970  0.020  1.090
 G0W  C10  H10   single    0.970  0.020  1.090
 G0W  C10  H10A  single    0.970  0.020  1.090
 G0W  C13  H13   single    0.970  0.020  1.090
 G0W  C13  H13A  single    0.970  0.020  1.090
 G0W  C13  H13B  single    0.970  0.020  1.090
 G0W  C14  H14   single    0.930  0.020  1.080
 G0W  C18  H18   single    0.970  0.020  1.090
 G0W  C18  H18A  single    0.970  0.020  1.090
 G0W  C19  H19   single    0.970  0.020  1.090
 G0W  C19  H19A  single    0.970  0.020  1.090
 G0W  C20  H20   single    0.970  0.020  1.090
 G0W  C20  H20A  single    0.970  0.020  1.090
 G0W  C21  H21   single    0.970  0.020  1.090
 G0W  C21  H21A  single    0.970  0.020  1.090
 G0W  C22  H22   single    0.970  0.020  1.090
 G0W  C22  H22A  single    0.970  0.020  1.090
 G0W  C24  H24   single    0.970  0.020  1.090
 G0W  C24  H24A  single    0.970  0.020  1.090
 G0W  C25  H25   single    0.970  0.020  1.090
 G0W  C25  H25A  single    0.970  0.020  1.090
 G0W  C25  H25B  single    0.970  0.020  1.090
 G0W  C26  H26   single    0.970  0.020  1.090
 G0W  C26  H26A  single    0.970  0.020  1.090
 G0W  C27  H27   single    0.970  0.020  1.090
 G0W  C27  H27A  single    0.970  0.020  1.090
 G0W  C27  H27B  single    0.970  0.020  1.090
 G0W  C28  H28   single    0.970  0.020  1.090
 G0W  C28  H28A  single    0.970  0.020  1.090
 G0W  C30  H30   single    0.930  0.020  1.080
 G0W  C31  H31   single    0.930  0.020  1.080
 G0W  C32  H32   single    0.930  0.020  1.080
 G0W  C33  H33   single    0.930  0.020  1.080
 G0W  C40  H40   single    0.970  0.020  1.090
 G0W  C40  H40A  single    0.970  0.020  1.090
 G0W  C42  H42   single    0.930  0.020  1.080
 G0W  C43  H43   single    0.930  0.020  1.080
 G0W  C44  H44   single    0.930  0.020  1.080
 G0W  C45  H45   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
 G0W  H01B  C01  H01A  107.40  3.000
 G0W  H01B  C01  H01   107.75  3.000
 G0W  H01A  C01  H01   107.20  3.000
 G0W  H01B  C01  C02   114.71  3.000
 G0W  H01A  C01  C02   107.27  3.000
 G0W  H01   C01  C02   112.17  3.000
 G0W  H02A  C02  H02   106.01  3.000
 G0W  H02A  C02  N03   106.66  3.000
 G0W  H02   C02  N03   106.41  3.000
 G0W  H02A  C02  C01   109.37  3.000
 G0W  H02   C02  C01   111.92  3.000
 G0W  N03   C02  C01   115.90  3.000
 G0W  C40   N03  C06   105.75  3.000
 G0W  C40   N03  C04   111.53  3.000
 G0W  C06   N03  C04   110.54  3.000
 G0W  C40   N03  C02   111.22  3.000
 G0W  C06   N03  C02   111.12  3.000
 G0W  C04   N03  C02   106.76  3.000
 G0W  H04A  C04  H04   106.39  3.000
 G0W  H04A  C04  C05   109.85  3.000
 G0W  H04   C04  C05   111.55  3.000
 G0W  H04A  C04  N03   106.49  3.000
 G0W  H04   C04  N03   106.62  3.000
 G0W  C05   C04  N03   115.44  3.000
 G0W  H05B  C05  H05A  107.29  3.000
 G0W  H05B  C05  H05   107.20  3.000
 G0W  H05A  C05  H05   108.19  3.000
 G0W  H05B  C05  C04   107.19  3.000
 G0W  H05A  C05  C04   114.10  3.000
 G0W  H05   C05  C04   112.54  3.000
 G0W  H06A  C06  H06   106.71  3.000
 G0W  H06A  C06  C07   110.31  3.000
 G0W  H06   C06  C07   110.57  3.000
 G0W  H06A  C06  N03   106.81  3.000
 G0W  H06   C06  N03   106.79  3.000
 G0W  C07   C06  N03   115.23  3.000
 G0W  H07A  C07  H07   106.93  3.000
 G0W  H07A  C07  C08   109.11  3.000
 G0W  H07   C07  C08   108.89  3.000
 G0W  H07A  C07  C06   111.30  3.000
 G0W  H07   C07  C06   111.02  3.000
 G0W  C08   C07  C06   109.52  3.000
 G0W  H08A  C08  H08   106.59  3.000
 G0W  H08A  C08  C09   109.56  3.000
 G0W  H08   C08  C09   109.67  3.000
 G0W  H08A  C08  C07   109.46  3.000
 G0W  H08   C08  C07   109.72  3.000
 G0W  C09   C08  C07   111.71  3.000
 G0W  H09A  C09  H09   106.71  3.000
 G0W  H09A  C09  C10   109.83  3.000
 G0W  H09   C09  C10   109.54  3.000
 G0W  H09A  C09  C08   109.60  3.000
 G0W  H09   C09  C08   109.68  3.000
 G0W  C10   C09  C08   111.36  3.000
 G0W  H10A  C10  H10   106.21  3.000
 G0W  H10A  C10  N11   108.40  3.000
 G0W  H10   C10  N11   108.36  3.000
 G0W  H10A  C10  C09   110.49  3.000
 G0W  H10   C10  C09   110.76  3.000
 G0W  N11   C10  C09   112.39  3.000
 G0W  C38   N11  C12   121.85  3.000
 G0W  C38   N11  C10   116.61  3.000
 G0W  C12   N11  C10   121.41  3.000
 G0W  C14   C12  C13   120.91  3.000
 G0W  C14   C12  N11   120.29  3.000
 G0W  C13   C12  N11   118.79  3.000
 G0W  H13B  C13  H13A  108.00  3.000
 G0W  H13B  C13  H13   107.68  3.000
 G0W  H13A  C13  H13   108.00  3.000
 G0W  H13B  C13  C12   112.13  3.000
 G0W  H13A  C13  C12   109.63  3.000
 G0W  H13   C13  C12   111.26  3.000
 G0W  H14   C14  C15   118.15  3.000
 G0W  H14   C14  C12   120.33  3.000
 G0W  C15   C14  C12   121.52  3.000
 G0W  N17   C15  O16   120.58  3.000
 G0W  N17   C15  C14   114.96  3.000
 G0W  O16   C15  C14   124.46  3.000
 G0W  C38   N17  C18   117.36  3.000
 G0W  C38   N17  C15   124.44  3.000
 G0W  C18   N17  C15   118.17  3.000
 G0W  H18A  C18  H18   107.04  3.000
 G0W  H18A  C18  C19   110.25  3.000
 G0W  H18   C18  C19   110.45  3.000
 G0W  H18A  C18  N17   107.78  3.000
 G0W  H18   C18  N17   108.32  3.000
 G0W  C19   C18  N17   112.78  3.000
 G0W  H19A  C19  H19   106.98  3.000
 G0W  H19A  C19  C20   109.65  3.000
 G0W  H19   C19  C20   109.77  3.000
 G0W  H19A  C19  C18   109.91  3.000
 G0W  H19   C19  C18   109.63  3.000
 G0W  C20   C19  C18   110.81  3.000
 G0W  H20A  C20  H20   106.38  3.000
 G0W  H20A  C20  C21   109.33  3.000
 G0W  H20   C20  C21   109.60  3.000
 G0W  H20A  C20  C19   109.50  3.000
 G0W  H20   C20  C19   109.55  3.000
 G0W  C21   C20  C19   112.31  3.000
 G0W  H21A  C21  H21   106.87  3.000
 G0W  H21A  C21  C22   111.45  3.000
 G0W  H21   C21  C22   111.14  3.000
 G0W  H21A  C21  C20   109.46  3.000
 G0W  H21   C21  C20   108.81  3.000
 G0W  C22   C21  C20   109.05  3.000
 G0W  H22A  C22  H22   106.48  3.000
 G0W  H22A  C22  N23   106.68  3.000
 G0W  H22   C22  N23   106.69  3.000
 G0W  H22A  C22  C21   110.41  3.000
 G0W  H22   C22  C21   110.64  3.000
 G0W  N23   C22  C21   115.46  3.000
 G0W  C28   N23  C26   111.18  3.000
 G0W  C28   N23  C24   111.50  3.000
 G0W  C26   N23  C24   107.21  3.000
 G0W  C28   N23  C22   105.62  3.000
 G0W  C26   N23  C22   110.80  3.000
 G0W  C24   N23  C22   110.58  3.000
 G0W  H24A  C24  H24   106.17  3.000
 G0W  H24A  C24  C25   111.50  3.000
 G0W  H24   C24  C25   109.77  3.000
 G0W  H24A  C24  N23   106.78  3.000
 G0W  H24   C24  N23   106.68  3.000
 G0W  C25   C24  N23   115.44  3.000
 G0W  H25B  C25  H25A  107.42  3.000
 G0W  H25B  C25  H25   107.17  3.000
 G0W  H25A  C25  H25   107.99  3.000
 G0W  H25B  C25  C24   107.28  3.000
 G0W  H25A  C25  C24   112.56  3.000
 G0W  H25   C25  C24   114.08  3.000
 G0W  H26A  C26  H26   106.26  3.000
 G0W  H26A  C26  C27   109.18  3.000
 G0W  H26   C26  C27   112.15  3.000
 G0W  H26A  C26  N23   106.53  3.000
 G0W  H26   C26  N23   106.54  3.000
 G0W  C27   C26  N23   115.64  3.000
 G0W  H27B  C27  H27A  107.71  3.000
 G0W  H27B  C27  H27   107.49  3.000
 G0W  H27A  C27  H27   107.32  3.000
 G0W  H27B  C27  C26   114.61  3.000
 G0W  H27A  C27  C26   111.93  3.000
 G0W  H27   C27  C26   107.47  3.000
 G0W  H28A  C28  H28   106.21  3.000
 G0W  H28A  C28  C29   109.06  3.000
 G0W  H28   C28  C29   112.91  3.000
 G0W  H28A  C28  N23   106.02  3.000
 G0W  H28   C28  N23   106.36  3.000
 G0W  C29   C28  N23   115.66  3.000
 G0W  C34   C29  C30   116.02  3.000
 G0W  C34   C29  C28   125.35  3.000
 G0W  C30   C29  C28   118.64  3.000
 G0W  H30   C30  C31   118.41  3.000
 G0W  H30   C30  C29   119.42  3.000
 G0W  C31   C30  C29   122.17  3.000
 G0W  H31   C31  C32   120.45  3.000
 G0W  H31   C31  C30   119.50  3.000
 G0W  C32   C31  C30   120.05  3.000
 G0W  H32   C32  C33   119.67  3.000
 G0W  H32   C32  C31   120.79  3.000
 G0W  C33   C32  C31   119.53  3.000
 G0W  H33   C33  C34   120.41  3.000
 G0W  H33   C33  C32   120.15  3.000
 G0W  C34   C33  C32   119.40  3.000
 G0W  N35   C34  C33   115.28  3.000
 G0W  N35   C34  C29   121.91  3.000
 G0W  C33   C34  C29   122.76  3.000
 G0W  O37   N35  O36   124.78  3.000
 G0W  O37   N35  C34   117.64  3.000
 G0W  O36   N35  C34   117.55  3.000
 G0W  O39   C38  N17   121.79  3.000
 G0W  O39   C38  N11   121.31  3.000
 G0W  N17   C38  N11   116.90  3.000
 G0W  H40A  C40  H40   106.28  3.000
 G0W  H40A  C40  C41   113.09  3.000
 G0W  H40   C40  C41   108.63  3.000
 G0W  H40A  C40  N03   106.47  3.000
 G0W  H40   C40  N03   106.24  3.000
 G0W  C41   C40  N03   115.54  3.000
 G0W  C46   C41  C42   116.00  3.000
 G0W  C46   C41  C40   125.55  3.000
 G0W  C42   C41  C40   118.45  3.000
 G0W  H42   C42  C43   118.44  3.000
 G0W  H42   C42  C41   119.37  3.000
 G0W  C43   C42  C41   122.19  3.000
 G0W  H43   C43  C44   120.43  3.000
 G0W  H43   C43  C42   119.53  3.000
 G0W  C44   C43  C42   120.05  3.000
 G0W  H44   C44  C45   119.74  3.000
 G0W  H44   C44  C43   120.73  3.000
 G0W  C45   C44  C43   119.52  3.000
 G0W  H45   C45  C46   120.37  3.000
 G0W  H45   C45  C44   120.19  3.000
 G0W  C46   C45  C44   119.40  3.000
 G0W  N47   C46  C45   115.31  3.000
 G0W  N47   C46  C41   121.89  3.000
 G0W  C45   C46  C41   122.76  3.000
 G0W  O49   N47  O48   124.74  3.000
 G0W  O49   N47  C46   117.65  3.000
 G0W  O48   N47  C46   117.59  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
 G0W  CONST_01  C32  C31  C30  C29     0.00   0.0  0
 G0W  CONST_02  C32  C33  C34  C29     0.00   0.0  0
 G0W  CONST_03  C33  C34  C29  C30     0.00   0.0  0
 G0W  CONST_04  C33  C32  C31  C30     0.00   0.0  0
 G0W  CONST_05  C34  C29  C30  C31     0.00   0.0  0
 G0W  CONST_06  C34  C33  C32  C31     0.00   0.0  0
 G0W  CONST_07  C44  C43  C42  C41     0.00   0.0  0
 G0W  CONST_08  C44  C45  C46  C41     0.00   0.0  0
 G0W  CONST_09  C45  C46  C41  C42     0.00   0.0  0
 G0W  CONST_10  C45  C44  C43  C42     0.00   0.0  0
 G0W  CONST_11  C46  C41  C42  C43     0.00   0.0  0
 G0W  CONST_12  C46  C45  C44  C43     0.00   0.0  0
 G0W  CONST_13  C15  N17  C38  N11     0.00   0.0  0
 G0W  CONST_14  N17  C38  N11  C12     0.00   0.0  0
 G0W  CONST_15  C38  N17  C15  C14     0.00   0.0  0
 G0W  CONST_16  C31  C30  C29  C28   180.00   0.0  0
 G0W  CONST_17  C33  C34  C29  C28   180.00   0.0  0
 G0W  CONST_18  N35  C34  C29  C30   180.00   0.0  0
 G0W  CONST_19  N35  C34  C33  C32   180.00   0.0  0
 G0W  CONST_20  C43  C42  C41  C40   180.00   0.0  0
 G0W  CONST_21  C45  C46  C41  C40   180.00   0.0  0
 G0W  CONST_22  N47  C46  C41  C42   180.00   0.0  0
 G0W  CONST_23  N47  C46  C45  C44   180.00   0.0  0
 G0W  CONST_24  N17  C38  N11  C10   180.00   0.0  0
 G0W  CONST_25  C18  N17  C38  N11   180.00   0.0  0
 G0W  CONST_26  O39  C38  N11  C12   180.00   0.0  0
 G0W  CONST_27  C18  N17  C15  C14   180.00   0.0  0
 G0W  CONST_28  O39  C38  N17  C15   180.00   0.0  0
 G0W  CONST_29  C38  N17  C15  O16   180.00   0.0  0
 G0W  CONST_30  H31  C31  C30  C29   180.00   0.0  0
 G0W  CONST_31  H33  C33  C34  C29   180.00   0.0  0
 G0W  CONST_32  H32  C32  C31  C30   180.00   0.0  0
 G0W  CONST_33  H30  C30  C31  C32   180.00   0.0  0
 G0W  CONST_34  H43  C43  C42  C41   180.00   0.0  0
 G0W  CONST_35  H45  C45  C46  C41   180.00   0.0  0
 G0W  CONST_36  H44  C44  C43  C42   180.00   0.0  0
 G0W  CONST_37  H42  C42  C43  C44   180.00   0.0  0
 G0W  CONST_46  O39  C38  N11  C10     0.00   0.0  0
 G0W  CONST_47  C18  N17  C15  O16     0.00   0.0  0
 G0W  CONST_48  O39  C38  N17  C18     0.00   0.0  0
 G0W  Var_01    C42  C41  C40  N03    85.72  30.0  2
 G0W  Var_02    C12  N11  C10  C09    89.68  30.0  3
 G0W  Var_03    C19  C18  N17  C15    87.07  30.0  3
 G0W  Var_04    C30  C29  C28  N23   -85.28  30.0  2
 G0W  Var_05    H13  C13  C12  N11    64.58  30.0  3
 G0W  Var_06    C41  C40  N03  C02    60.69  30.0  3
 G0W  Var_07    N11  C10  C09  C08  -178.38  30.0  3
 G0W  Var_08    C20  C19  C18  N17   177.78  30.0  3
 G0W  Var_09    C29  C28  N23  C22   177.44  30.0  3
 G0W  Var_10    C04  N03  C02  C01  -165.63  30.0  3
 G0W  Var_11    C05  C04  N03  C02   172.44  30.0  3
 G0W  Var_12    C07  C06  N03  C02   -61.56  30.0  3
 G0W  Var_13    C08  C07  C06  N03  -179.27  30.0  3
 G0W  Var_14    C09  C08  C07  C06   179.34  30.0  3
 G0W  Var_15    C10  C09  C08  C07  -178.35  30.0  3
 G0W  Var_16    C21  C20  C19  C18   177.00  30.0  3
 G0W  Var_17    C22  C21  C20  C19  -179.04  30.0  3
 G0W  Var_18    N23  C22  C21  C20  -176.65  30.0  3
 G0W  Var_19    C24  N23  C22  C21   -57.31  30.0  3
 G0W  Var_20    C25  C24  N23  C22   -50.26  30.0  3
 G0W  Var_21    C27  C26  N23  C22    46.25  30.0  3
 G0W  Var_22    H01  C01  C02  N03    72.18  30.0  3
 G0W  Var_23    H05  C05  C04  N03   -69.20  30.0  3
 G0W  Var_24    H25  C25  C24  N23   -52.11  30.0  3
 G0W  Var_25    H27  C27  C26  N23   168.43  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
 G0W  plan-1  C10  0.020
 G0W  plan-1  N11  0.020
 G0W  plan-1  C12  0.020
 G0W  plan-1  C13  0.020
 G0W  plan-1  C14  0.020
 G0W  plan-1  C15  0.020
 G0W  plan-1  O16  0.020
 G0W  plan-1  N17  0.020
 G0W  plan-1  C18  0.020
 G0W  plan-1  C38  0.020
 G0W  plan-1  O39  0.020
 G0W  plan-1  H14  0.020
 G0W  plan-2  C28  0.020
 G0W  plan-2  C29  0.020
 G0W  plan-2  C30  0.020
 G0W  plan-2  C31  0.020
 G0W  plan-2  C32  0.020
 G0W  plan-2  C33  0.020
 G0W  plan-2  C34  0.020
 G0W  plan-2  N35  0.020
 G0W  plan-2  H30  0.020
 G0W  plan-2  H31  0.020
 G0W  plan-2  H32  0.020
 G0W  plan-2  H33  0.020
 G0W  plan-3  C40  0.020
 G0W  plan-3  C41  0.020
 G0W  plan-3  C42  0.020
 G0W  plan-3  C43  0.020
 G0W  plan-3  C44  0.020
 G0W  plan-3  C45  0.020
 G0W  plan-3  C46  0.020
 G0W  plan-3  N47  0.020
 G0W  plan-3  H42  0.020
 G0W  plan-3  H43  0.020
 G0W  plan-3  H44  0.020
 G0W  plan-3  H45  0.020
 G0W  plan-4  C34  0.020
 G0W  plan-4  N35  0.020
 G0W  plan-4  O36  0.020
 G0W  plan-4  O37  0.020
 G0W  plan-5  C46  0.020
 G0W  plan-5  N47  0.020
 G0W  plan-5  O48  0.020
 G0W  plan-5  O49  0.020

