# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun 11 08:50:38 2020
#   Inital geometry file: a 188 line input string
#   Ligand name: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[({4-[(1S)-1,2-dihydroxyethyl]phenyl}sulfonyl)(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(cc4)[C@H](O)CO
#
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
 NG4  NG4  '(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[({4-[(1S)-1,2-dihydroxyethyl]phenyl}sulfonyl)(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate'  ligand  81  41  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_NG4
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
 NG4  C13   C  CH3   0  -0.668   2.7016   4.3791  -2.1804
 NG4  C15   C  CH2   0  -0.349   1.4397   2.3125   0.1789
 NG4  C20   C  C     0   0.769  -2.9947   0.4092  -0.4025
 NG4  C24   C  CH2   0  -0.205  -5.2087  -1.0559  -2.0576
 NG4  C26   C  CH1   0  -0.439  -5.7984  -1.8766   0.0816
 NG4  C28   C  CH2   0  -0.475  -5.0118  -3.1838   0.2024
 NG4  C01   C  CR6   0   0.086   4.9304  -2.7591   0.3668
 NG4  C02   C  CR16  0  -0.311   5.4778  -1.8589  -0.5394
 NG4  C03   C  CR16  0  -0.223   5.2103  -0.5018  -0.4385
 NG4  C04   C  CR6   0  -0.202   4.3733  -0.0398   0.5686
 NG4  C05   C  CR16  0  -0.202   3.8348  -0.9214   1.4972
 NG4  C06   C  CR16  0  -0.286   4.1209  -2.2706   1.3907
 NG4  C11   C  CH2   0  -0.297   2.9711   1.8904  -1.7581
 NG4  C12   C  CH1   0  -0.227   3.5223   3.1284  -2.4671
 NG4  C14   C  CH3   0  -0.659   3.5784   2.8413  -3.9638
 NG4  C16   C  CH1   0   0.028   0.5070   1.1070   0.1812
 NG4  C18   C  CH1   0  -0.099  -0.9570   1.5368   0.3415
 NG4  C23   C  CH1   0   0.035  -5.0528  -0.7225  -0.5753
 NG4  C27   C  CH1   0   0.337  -6.8808  -2.2076  -0.9595
 NG4  C29   C  CH2   0  -0.173  -6.0624  -4.2181  -0.1616
 NG4  C31   C  CH2   0  -0.554  -1.2322   2.2990   1.6525
 NG4  C32   C  CR6   0   0.142  -2.6872   2.6413   1.7963
 NG4  C33   C  CR16  0  -0.290  -3.2005   3.8038   1.2269
 NG4  C34   C  CR16  0  -0.241  -4.5574   4.0860   1.2860
 NG4  C35   C  CR16  0  -0.271  -5.4268   3.2023   1.9129
 NG4  C36   C  CR16  0  -0.235  -4.9259   2.0438   2.4908
 NG4  C37   C  CR16  0  -0.312  -3.5656   1.7700   2.4357
 NG4  C39   C  CH1   0  -0.046   5.1851  -4.2483   0.2645
 NG4  C40   C  CH2   0  -0.171   3.9359  -4.9270  -0.2873
 NG4  N10   N  N     0  -0.589   2.7760   2.0211  -0.3161
 NG4  N19   N  NH1   0  -0.661  -1.8060   0.3728   0.2325
 NG4  O08   O  OS    0  -0.655   3.5862   1.9823   2.0452
 NG4  O09   O  OS    0  -0.650   5.2089   2.3714   0.1690
 NG4  O17   O  OH1   0  -0.651   0.8880   0.1346   1.1249
 NG4  O21   O  O     0  -0.498  -3.3676   1.2752  -1.1626
 NG4  O22   O  O2    0  -0.491  -3.7181  -0.6814  -0.1047
 NG4  O25   O  O2    0  -0.497  -6.5373  -1.5393  -2.1451
 NG4  O30   O  O2    0  -0.504  -6.8724  -3.5957  -1.1486
 NG4  O38   O  OH1   0  -0.654   6.3358  -4.5607  -0.4747
 NG4  O41   O  OH1   0  -0.664   4.1294  -6.3182  -0.2684
 NG4  S07   S  S     0   1.389   4.0278   1.6958   0.6877
 NG4  H131  H  HCH3  0   0.215   1.6607   4.2531  -2.4892
 NG4  H132  H  HCH3  0   0.233   2.7130   4.6412  -1.1216
 NG4  H133  H  HCH3  0   0.237   3.1044   5.2331  -2.7269
 NG4  H151  H  HCH2  0   0.276   1.0215   3.0904  -0.4635
 NG4  H152  H  HCH2  0   0.278   1.5094   2.7579   1.1713
 NG4  H242  H  HCH2  0   0.217  -4.4732  -1.8110  -2.3643
 NG4  H261  H  HCH1  0   0.286  -6.2350  -1.5924   1.0398
 NG4  H281  H  HCH2  0   0.246  -4.1826  -3.2274  -0.5070
 NG4  H282  H  HCH2  0   0.261  -4.6027  -3.3388   1.1993
 NG4  H021  H  HCR6  0   0.261   6.1341  -2.1975  -1.3298
 NG4  H031  H  HCR6  0   0.281   5.6739   0.1809  -1.1375
 NG4  H051  H  HCR6  0   0.270   3.2222  -0.5689   2.3131
 NG4  H061  H  HCR6  0   0.265   3.7116  -2.9519   2.1273
 NG4  H111  H  HCH2  0   0.257   1.9960   1.6364  -2.1833
 NG4  H112  H  HCH2  0   0.262   3.6062   1.0267  -1.9765
 NG4  H121  H  HCH1  0   0.235   4.5418   3.2998  -2.1143
 NG4  H143  H  HCH3  0   0.218   2.5793   2.6632  -4.3694
 NG4  H141  H  HCH3  0   0.234   4.0080   3.6839  -4.5067
 NG4  H142  H  HCH3  0   0.228   4.1886   1.9632  -4.1833
 NG4  H161  H  HCH1  0   0.255   0.5750   0.6098  -0.7922
 NG4  H181  H  HCH1  0   0.273  -1.1906   2.1956  -0.4971
 NG4  H231  H  HCH1  0   0.265  -5.5546   0.2230  -0.3508
 NG4  H271  H  HCH1  0   0.226  -7.8881  -1.8826  -0.6822
 NG4  H291  H  HCH2  0   0.239  -5.6412  -5.1326  -0.5809
 NG4  H292  H  HCH2  0   0.212  -6.6643  -4.4930   0.7123
 NG4  H312  H  HCH2  0   0.248  -0.9115   1.6975   2.5083
 NG4  H311  H  HCH2  0   0.268  -0.6321   3.2118   1.6672
 NG4  H331  H  HCR6  0   0.243  -2.5315   4.4936   0.7246
 NG4  H341  H  HCR6  0   0.251  -4.9377   4.9957   0.8393
 NG4  H351  H  HCR6  0   0.252  -6.4865   3.4188   1.9561
 NG4  H361  H  HCR6  0   0.250  -5.5937   1.3523   2.9888
 NG4  H371  H  HCR6  0   0.247  -3.1859   0.8648   2.8958
 NG4  H391  H  HCH1  0   0.255   5.3642  -4.6291   1.2761
 NG4  H401  H  HCH2  0   0.214   3.0747  -4.6231   0.3207
 NG4  H402  H  HCH2  0   0.204   3.7520  -4.5501  -1.3051
 NG4  H191  H  HNH1  0   0.393  -1.6579  -0.3617   0.9092
 NG4  H171  H  HOH1  0   0.447   0.9730   0.5476   1.9908
 NG4  H381  H  HOH1  0   0.453   6.1343  -4.5193  -1.4158
 NG4  H411  H  HOH1  0   0.458   3.3481  -6.7342  -0.6436
 NG4  H241  H  HCH2  0   0.251  -5.1104  -0.1934  -2.7141

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
 NG4  O38  C39   single    1.403  0.020  1.403
 NG4  O41  C40   single    1.405  0.020  1.405
 NG4  C39  C40   single    1.525  0.020  1.525
 NG4  C39  C01   single    1.514  0.020  1.514
 NG4  C02  C01   aromatic  1.390  0.020  1.390
 NG4  C02  C03   aromatic  1.387  0.020  1.387
 NG4  C01  C06   aromatic  1.394  0.020  1.394
 NG4  C14  C12   single    1.525  0.020  1.525
 NG4  C03  C04   aromatic  1.389  0.020  1.389
 NG4  O17  C16   single    1.408  0.020  1.408
 NG4  C11  C12   single    1.529  0.020  1.529
 NG4  C11  N10   single    1.461  0.020  1.461
 NG4  C06  C05   aromatic  1.383  0.020  1.383
 NG4  C15  C16   single    1.524  0.020  1.524
 NG4  C15  N10   single    1.455  0.020  1.455
 NG4  C12  C13   single    1.523  0.020  1.523
 NG4  C16  C18   single    1.534  0.020  1.534
 NG4  N10  S07   single    1.637  0.020  1.637
 NG4  C04  C05   aromatic  1.389  0.020  1.389
 NG4  C04  S07   single    1.774  0.020  1.774
 NG4  S07  O09   double    1.456  0.020  1.456
 NG4  S07  O08   double    1.456  0.020  1.456
 NG4  C18  C31   single    1.541  0.020  1.541
 NG4  C18  N19   single    1.445  0.020  1.445
 NG4  C31  C32   single    1.502  0.020  1.502
 NG4  N19  C20   single    1.348  0.020  1.348
 NG4  C32  C37   aromatic  1.393  0.020  1.393
 NG4  C32  C33   aromatic  1.392  0.020  1.392
 NG4  C20  O22   single    1.342  0.020  1.342
 NG4  C20  O21   double    1.211  0.020  1.211
 NG4  O22  C23   single    1.416  0.020  1.416
 NG4  C37  C36   aromatic  1.389  0.020  1.389
 NG4  C24  O25   single    1.417  0.020  1.417
 NG4  C24  C23   single    1.527  0.020  1.527
 NG4  C33  C34   aromatic  1.387  0.020  1.387
 NG4  O25  C27   single    1.404  0.020  1.404
 NG4  C23  C26   single    1.523  0.020  1.523
 NG4  C29  O30   single    1.420  0.020  1.420
 NG4  C29  C28   single    1.519  0.020  1.519
 NG4  O30  C27   single    1.401  0.020  1.401
 NG4  C36  C35   aromatic  1.388  0.020  1.388
 NG4  C27  C26   single    1.538  0.020  1.538
 NG4  C34  C35   aromatic  1.389  0.020  1.389
 NG4  C26  C28   single    1.530  0.020  1.530
 NG4  C13  H131  single    0.970  0.020  1.090
 NG4  C13  H132  single    0.970  0.020  1.090
 NG4  C13  H133  single    0.970  0.020  1.090
 NG4  C15  H151  single    0.970  0.020  1.090
 NG4  C15  H152  single    0.970  0.020  1.090
 NG4  C24  H241  single    0.970  0.020  1.090
 NG4  C24  H242  single    0.970  0.020  1.090
 NG4  C26  H261  single    0.970  0.020  1.090
 NG4  C28  H281  single    0.970  0.020  1.090
 NG4  C28  H282  single    0.970  0.020  1.090
 NG4  C02  H021  single    0.930  0.020  1.080
 NG4  C03  H031  single    0.930  0.020  1.080
 NG4  C05  H051  single    0.930  0.020  1.080
 NG4  C06  H061  single    0.930  0.020  1.080
 NG4  C11  H111  single    0.970  0.020  1.090
 NG4  C11  H112  single    0.970  0.020  1.090
 NG4  C12  H121  single    0.970  0.020  1.090
 NG4  C14  H143  single    0.970  0.020  1.090
 NG4  C14  H141  single    0.970  0.020  1.090
 NG4  C14  H142  single    0.970  0.020  1.090
 NG4  C16  H161  single    0.970  0.020  1.090
 NG4  C18  H181  single    0.970  0.020  1.090
 NG4  C23  H231  single    0.970  0.020  1.090
 NG4  C27  H271  single    0.970  0.020  1.090
 NG4  C29  H291  single    0.970  0.020  1.090
 NG4  C29  H292  single    0.970  0.020  1.090
 NG4  C31  H312  single    0.970  0.020  1.090
 NG4  C31  H311  single    0.970  0.020  1.090
 NG4  C33  H331  single    0.930  0.020  1.080
 NG4  C34  H341  single    0.930  0.020  1.080
 NG4  C35  H351  single    0.930  0.020  1.080
 NG4  C36  H361  single    0.930  0.020  1.080
 NG4  C37  H371  single    0.930  0.020  1.080
 NG4  C39  H391  single    0.970  0.020  1.090
 NG4  C40  H401  single    0.970  0.020  1.090
 NG4  C40  H402  single    0.970  0.020  1.090
 NG4  N19  H191  single    0.890  0.020  1.040
 NG4  O17  H171  single    0.850  0.020  0.980
 NG4  O38  H381  single    0.850  0.020  0.980
 NG4  O41  H411  single    0.850  0.020  0.980

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
 NG4  H133  C13  H132  107.12  3.000
 NG4  H133  C13  H131  107.47  3.000
 NG4  H132  C13  H131  108.17  3.000
 NG4  H133  C13  C12   110.46  3.000
 NG4  H132  C13  C12   111.99  3.000
 NG4  H131  C13  C12   111.43  3.000
 NG4  H152  C15  H151  105.60  3.000
 NG4  H152  C15  N10   109.45  3.000
 NG4  H151  C15  N10   107.11  3.000
 NG4  H152  C15  C16   111.16  3.000
 NG4  H151  C15  C16   109.26  3.000
 NG4  N10   C15  C16   113.85  3.000
 NG4  O22   C20  O21   123.67  3.000
 NG4  O21   C20  N19   125.90  3.000
 NG4  O22   C20  N19   110.42  3.000
 NG4  H242  C24  H241  108.43  3.000
 NG4  H242  C24  O25   112.11  3.000
 NG4  H241  C24  O25   108.54  3.000
 NG4  H242  C24  C23   110.66  3.000
 NG4  H241  C24  C23   113.78  3.000
 NG4  O25   C24  C23   103.31  3.000
 NG4  H261  C26  C27   111.66  3.000
 NG4  H261  C26  C23   112.18  3.000
 NG4  C27   C26  C23   102.45  3.000
 NG4  H261  C26  C28   111.04  3.000
 NG4  C27   C26  C28   103.37  3.000
 NG4  C23   C26  C28   115.45  3.000
 NG4  H282  C28  H281  107.68  3.000
 NG4  H282  C28  C29   112.49  3.000
 NG4  H281  C28  C29   110.02  3.000
 NG4  H282  C28  C26   112.77  3.000
 NG4  H281  C28  C26   111.91  3.000
 NG4  C29   C28  C26   101.97  3.000
 NG4  C39   C01  C06   119.47  3.000
 NG4  C06   C01  C02   118.74  3.000
 NG4  C39   C01  C02   121.78  3.000
 NG4  H021  C02  C03   118.45  3.000
 NG4  H021  C02  C01   120.85  3.000
 NG4  C03   C02  C01   120.69  3.000
 NG4  H031  C03  C04   121.14  3.000
 NG4  H031  C03  C02   119.21  3.000
 NG4  C04   C03  C02   119.64  3.000
 NG4  S07   C04  C05   120.04  3.000
 NG4  S07   C04  C03   119.45  3.000
 NG4  C05   C04  C03   120.49  3.000
 NG4  H051  C05  C06   119.61  3.000
 NG4  H051  C05  C04   121.20  3.000
 NG4  C06   C05  C04   119.17  3.000
 NG4  H061  C06  C05   118.87  3.000
 NG4  H061  C06  C01   119.90  3.000
 NG4  C05   C06  C01   121.23  3.000
 NG4  H112  C11  H111  104.87  3.000
 NG4  H112  C11  N10   110.19  3.000
 NG4  H111  C11  N10   106.58  3.000
 NG4  H112  C11  C12   109.71  3.000
 NG4  H111  C11  C12   109.21  3.000
 NG4  N10   C11  C12   115.67  3.000
 NG4  H121  C12  C14   108.19  3.000
 NG4  H121  C12  C11   108.29  3.000
 NG4  C14   C12  C11   108.41  3.000
 NG4  H121  C12  C13   108.25  3.000
 NG4  C11   C12  C13   112.53  3.000
 NG4  C14   C12  C13   111.04  3.000
 NG4  H142  C14  H141  107.53  3.000
 NG4  H142  C14  H143  107.77  3.000
 NG4  H141  C14  H143  107.54  3.000
 NG4  H142  C14  C12   111.67  3.000
 NG4  H141  C14  C12   110.96  3.000
 NG4  H143  C14  C12   111.18  3.000
 NG4  H161  C16  O17   105.39  3.000
 NG4  H161  C16  C18   106.22  3.000
 NG4  O17   C16  C18   112.44  3.000
 NG4  H161  C16  C15   108.65  3.000
 NG4  C18   C16  C15   111.26  3.000
 NG4  O17   C16  C15   112.44  3.000
 NG4  H181  C18  N19   107.61  3.000
 NG4  H181  C18  C31   108.46  3.000
 NG4  N19   C18  C31   110.96  3.000
 NG4  H181  C18  C16   107.04  3.000
 NG4  N19   C18  C16   109.10  3.000
 NG4  C31   C18  C16   113.44  3.000
 NG4  H231  C23  O22   109.83  3.000
 NG4  H231  C23  C26   110.00  3.000
 NG4  O22   C23  C26   109.89  3.000
 NG4  H231  C23  C24   109.94  3.000
 NG4  C26   C23  C24   101.73  3.000
 NG4  O22   C23  C24   115.16  3.000
 NG4  H271  C27  O30   109.51  3.000
 NG4  H271  C27  O25   107.34  3.000
 NG4  O30   C27  O25   110.87  3.000
 NG4  H271  C27  C26   114.35  3.000
 NG4  O30   C27  C26   107.48  3.000
 NG4  O25   C27  C26   107.28  3.000
 NG4  H292  C29  H291  107.96  3.000
 NG4  H292  C29  O30   110.53  3.000
 NG4  H291  C29  O30   108.69  3.000
 NG4  H292  C29  C28   111.08  3.000
 NG4  H291  C29  C28   113.34  3.000
 NG4  O30   C29  C28   105.22  3.000
 NG4  H311  C31  H312  106.73  3.000
 NG4  H311  C31  C32   109.91  3.000
 NG4  H312  C31  C32   109.54  3.000
 NG4  H311  C31  C18   109.06  3.000
 NG4  H312  C31  C18   109.94  3.000
 NG4  C32   C31  C18   111.54  3.000
 NG4  C37   C32  C33   118.52  3.000
 NG4  C33   C32  C31   120.55  3.000
 NG4  C37   C32  C31   120.83  3.000
 NG4  H331  C33  C34   119.59  3.000
 NG4  H331  C33  C32   119.54  3.000
 NG4  C34   C33  C32   120.87  3.000
 NG4  H341  C34  C35   120.06  3.000
 NG4  H341  C34  C33   119.81  3.000
 NG4  C35   C34  C33   120.13  3.000
 NG4  H351  C35  C36   120.24  3.000
 NG4  H351  C35  C34   120.23  3.000
 NG4  C36   C35  C34   119.53  3.000
 NG4  H361  C36  C37   119.77  3.000
 NG4  H361  C36  C35   120.13  3.000
 NG4  C37   C36  C35   120.10  3.000
 NG4  H371  C37  C36   119.40  3.000
 NG4  H371  C37  C32   119.76  3.000
 NG4  C36   C37  C32   120.84  3.000
 NG4  H391  C39  O38   105.96  3.000
 NG4  H391  C39  C40   108.26  3.000
 NG4  O38   C39  C40   112.46  3.000
 NG4  H391  C39  C01   107.88  3.000
 NG4  C40   C39  C01   108.92  3.000
 NG4  O38   C39  C01   113.12  3.000
 NG4  H402  C40  H401  106.64  3.000
 NG4  H402  C40  O41   112.00  3.000
 NG4  H401  C40  O41   112.02  3.000
 NG4  H402  C40  C39   108.61  3.000
 NG4  H401  C40  C39   108.61  3.000
 NG4  O41   C40  C39   108.85  3.000
 NG4  S07   N10  C11   119.03  3.000
 NG4  S07   N10  C15   122.25  3.000
 NG4  C11   N10  C15   118.46  3.000
 NG4  H191  N19  C18   116.70  3.000
 NG4  H191  N19  C20   117.68  3.000
 NG4  C18   N19  C20   122.14  3.000
 NG4  H171  O17  C16   109.30  3.000
 NG4  C23   O22  C20   117.25  3.000
 NG4  C27   O25  C24   109.87  3.000
 NG4  C29   O30  C27   110.11  3.000
 NG4  H381  O38  C39   109.50  3.000
 NG4  H411  O41  C40   108.14  3.000
 NG4  O09   S07  O08   119.13  3.000
 NG4  O08   S07  N10   107.50  3.000
 NG4  O09   S07  N10   108.03  3.000
 NG4  O08   S07  C04   108.31  3.000
 NG4  O09   S07  C04   105.79  3.000
 NG4  N10   S07  C04   107.59  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
 NG4  CONST_01  C04   C03  C02  C01     0.00   0.0  0
 NG4  CONST_02  C04   C05  C06  C01     0.00   0.0  0
 NG4  CONST_03  C05   C06  C01  C02     0.00   0.0  0
 NG4  CONST_04  C05   C04  C03  C02     0.00   0.0  0
 NG4  CONST_05  C06   C01  C02  C03     0.00   0.0  0
 NG4  CONST_06  C06   C05  C04  C03     0.00   0.0  0
 NG4  CONST_07  C35   C36  C37  C32     0.00   0.0  0
 NG4  CONST_08  C35   C34  C33  C32     0.00   0.0  0
 NG4  CONST_09  C36   C37  C32  C33     0.00   0.0  0
 NG4  CONST_10  C36   C35  C34  C33     0.00   0.0  0
 NG4  CONST_11  C37   C32  C33  C34     0.00   0.0  0
 NG4  CONST_12  C37   C36  C35  C34     0.00   0.0  0
 NG4  CONST_13  S07   C04  C03  C02   180.00   0.0  0
 NG4  CONST_14  C39   C01  C02  C03   180.00   0.0  0
 NG4  CONST_15  C39   C01  C06  C05   180.00   0.0  0
 NG4  CONST_16  S07   C04  C05  C06   180.00   0.0  0
 NG4  CONST_17  C36   C37  C32  C31   180.00   0.0  0
 NG4  CONST_18  C34   C33  C32  C31   180.00   0.0  0
 NG4  CONST_19  H031  C03  C02  C01   180.00   0.0  0
 NG4  CONST_20  H051  C05  C06  C01   180.00   0.0  0
 NG4  CONST_21  H061  C06  C01  C02   180.00   0.0  0
 NG4  CONST_22  H021  C02  C03  C04   180.00   0.0  0
 NG4  CONST_23  H361  C36  C37  C32   180.00   0.0  0
 NG4  CONST_24  H341  C34  C33  C32   180.00   0.0  0
 NG4  CONST_25  H371  C37  C32  C33   180.00   0.0  0
 NG4  CONST_26  H351  C35  C34  C33   180.00   0.0  0
 NG4  CONST_27  H331  C33  C34  C35   180.00   0.0  0
 NG4  Var_01    O30   C29  C28  C26    34.64  30.0  1
 NG4  Var_02    H241  C24  O25  C27  -153.91  30.0  1
 NG4  Var_03    N10   S07  C04  C03    85.42  30.0  2
 NG4  Var_04    C37   C32  C31  C18    90.40  30.0  2
 NG4  Var_05    C04   S07  N10  C15   107.07  30.0  3
 NG4  Var_06    N19   C20  O22  C23   173.16  30.0  1
 NG4  Var_07    N10   C11  C12  C13   -53.32  30.0  2
 NG4  Var_08    C12   C11  N10  C15    98.73  30.0  2
 NG4  Var_09    C16   C15  N10  C11    77.05  30.0  2
 NG4  Var_10    O22   C20  N19  C18  -165.71  30.0  2
 NG4  Var_11    H143  C14  C12  C13   -61.25  30.0  3
 NG4  Var_12    H131  C13  C12  C11   -58.79  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
 NG4  chir_01  C26  C23  C27  C28  negativ
 NG4  chir_02  C16  O17  C15  C18  positiv
 NG4  chir_03  C18  N19  C31  C16  negativ
 NG4  chir_04  C23  O22  C24  C26  negativ
 NG4  chir_05  C27  O25  O30  C26  negativ
 NG4  chir_06  C39  O38  C40  C01  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
 NG4  plan-1  C01   0.020
 NG4  plan-1  C02   0.020
 NG4  plan-1  C03   0.020
 NG4  plan-1  C04   0.020
 NG4  plan-1  C05   0.020
 NG4  plan-1  C06   0.020
 NG4  plan-1  C39   0.020
 NG4  plan-1  S07   0.020
 NG4  plan-1  H021  0.020
 NG4  plan-1  H031  0.020
 NG4  plan-1  H051  0.020
 NG4  plan-1  H061  0.020
 NG4  plan-2  C31   0.020
 NG4  plan-2  C32   0.020
 NG4  plan-2  C33   0.020
 NG4  plan-2  C34   0.020
 NG4  plan-2  C35   0.020
 NG4  plan-2  C36   0.020
 NG4  plan-2  C37   0.020
 NG4  plan-2  H331  0.020
 NG4  plan-2  H341  0.020
 NG4  plan-2  H351  0.020
 NG4  plan-2  H361  0.020
 NG4  plan-2  H371  0.020
 NG4  plan-3  C20   0.020
 NG4  plan-3  N19   0.020
 NG4  plan-3  O21   0.020
 NG4  plan-3  O22   0.020

