# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun 13 14:30:24 2020
#   Inital geometry file: a 209 line input string
#   Ligand name: (3R,4S,5R,6S,10R,11R,12R)-11-(acetyloxy)-1-(benzyloxy)-14-[formyl(methyl)amino]-5-hydroxy-4,6,10,12-tetramethyl-9-oxotetradecan-3-yl propanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)O[C@H](CCOCc1ccccc1)[C@@H](C)[C@H](O)[C@@H](C)CCC(=O)[C@H](C)[C@H](OC(C)=O)[C@H](C)CCN(C)C=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
 NWM  NWM  '(3R,4S,5R,6S,10R,11R,12R)-11-(acetyloxy)-1-(benzyloxy)-14-[formyl(methyl)amino]-5-hydroxy-4,6,10,12-tetramethyl-9-oxotetradecan-3-yl propanoate'  ligand  92  41  .  2021-08-15  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_NWM
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
 NWM  C01   C  CR16  0  -0.302    9.0743  -2.6748  -0.7777
 NWM  C02   C  CR16  0  -0.242    9.6880  -3.9043  -0.5733
 NWM  C03   C  CR16  0  -0.264   10.0388  -4.2996   0.7104
 NWM  C04   C  CR16  0  -0.244    9.7756  -3.4604   1.7866
 NWM  C05   C  CR16  0  -0.289    9.1649  -2.2322   1.5771
 NWM  C06   C  CR6   0   0.083    8.8097  -1.8264   0.2928
 NWM  C07   C  CH2   0  -0.207    8.1097  -0.5168   0.0781
 NWM  O08   O  O2    0  -0.487    6.7471  -0.6824   0.4006
 NWM  C09   C  CH2   0  -0.127    5.9976   0.4943   0.2020
 NWM  C10   C  CH2   0  -0.484    4.5596   0.2066   0.5941
 NWM  C11   C  CH1   0   0.059    3.6535   1.4290   0.5463
 NWM  O01   O  O2    0  -0.482    3.6471   1.9326  -0.8033
 NWM  C13   C  C     0   0.598    4.2811   3.0608  -1.1090
 NWM  O02   O  O     0  -0.450    4.9550   3.6934  -0.3358
 NWM  C15   C  CH2   0  -0.575    4.0543   3.4292  -2.5517
 NWM  C16   C  CH3   0  -0.662    4.7510   4.7122  -2.9660
 NWM  C25   C  CH1   0  -0.309    2.1993   1.1131   0.9252
 NWM  C18   C  CH3   0  -0.698    2.1148   0.6673   2.3848
 NWM  C26   C  CH1   0   0.088    1.2785   2.3157   0.6310
 NWM  O11   O  OH1   0  -0.667    1.7870   3.4960   1.2235
 NWM  C27   C  CH1   0  -0.284   -0.2021   2.1007   0.9918
 NWM  C39   C  CH3   0  -0.665   -1.0207   3.3158   0.5578
 NWM  C28   C  CH2   0  -0.424   -0.7423   0.8102   0.3686
 NWM  C29   C  CH2   0  -0.582   -2.2095   0.5554   0.6729
 NWM  C30   C  C     0   0.450   -2.7252  -0.7772   0.2083
 NWM  O12   O  O     0  -0.402   -2.0744  -1.5315  -0.4786
 NWM  C31   C  CH1   0  -0.412   -4.1272  -1.1406   0.6766
 NWM  C40   C  CH3   0  -0.667   -3.9996  -2.0893   1.8714
 NWM  C32   C  CH1   0   0.067   -4.9212  -1.7632  -0.4678
 NWM  O13   O  O2    0  -0.473   -4.9155  -0.7822  -1.5220
 NWM  C44   C  C     0   0.568   -4.5161  -1.1024  -2.7512
 NWM  O32   O  O     0  -0.450   -4.1796  -2.2079  -3.0916
 NWM  C08   C  CH3   0  -0.771   -4.5188   0.1018  -3.6459
 NWM  C33   C  CH1   0  -0.254   -6.3690  -2.1347  -0.1299
 NWM  C41   C  CH3   0  -0.684   -7.0597  -2.7573  -1.3426
 NWM  C34   C  CH2   0  -0.441   -7.1589  -0.9600   0.4527
 NWM  C35   C  CH2   0  -0.304   -8.6061  -1.3126   0.7820
 NWM  N5    N  NT    0  -0.399   -9.2950  -0.2375   1.4686
 NWM  C43   C  CH3   0  -0.532   -8.9212   0.0661   2.8341
 NWM  C42   C  C1    0   0.251  -10.1563   0.5512   0.8134
 NWM  O14   O  O     0  -0.499  -10.7076   1.5346   1.2808
 NWM  H011  H  HCR6  0   0.252    8.8033  -2.3697  -1.7816
 NWM  H021  H  HCR6  0   0.256    9.8921  -4.5516  -1.4165
 NWM  H031  H  HCR6  0   0.257   10.5195  -5.2558   0.8733
 NWM  H041  H  HCR6  0   0.257   10.0484  -3.7635   2.7892
 NWM  H051  H  HCR6  0   0.251    8.9691  -1.5792   2.4199
 NWM  H071  H  HCH2  0   0.213    8.5591   0.2645   0.7062
 NWM  H072  H  HCH2  0   0.215    8.2254  -0.1928  -0.9651
 NWM  H092  H  HCH2  0   0.200    6.3997   1.3173   0.8101
 NWM  H091  H  HCH2  0   0.199    6.0684   0.8086  -0.8484
 NWM  H101  H  HCH2  0   0.237    4.1492  -0.5839  -0.0423
 NWM  H102  H  HCH2  0   0.246    4.5619  -0.1773   1.6158
 NWM  H111  H  HCH1  0   0.241    4.0425   2.1998   1.2149
 NWM  H151  H  HCH2  0   0.273    4.3855   2.5912  -3.1719
 NWM  H152  H  HCH2  0   0.272    2.9761   3.5052  -2.7186
 NWM  H163  H  HCH3  0   0.231    4.3872   5.5681  -2.3984
 NWM  H162  H  HCH3  0   0.230    5.8295   4.6498  -2.8263
 NWM  H161  H  HCH3  0   0.238    4.5651   4.9109  -4.0207
 NWM  H251  H  HCH1  0   0.242    1.8715   0.2803   0.2934
 NWM  H183  H  HCH3  0   0.223    2.4699   1.4404   3.0703
 NWM  H182  H  HCH3  0   0.248    1.0909   0.4216   2.6642
 NWM  H181  H  HCH3  0   0.250    2.7102  -0.2243   2.5755
 NWM  H261  H  HCH1  0   0.226    1.3094   2.5033  -0.4471
 NWM  H112  H  HOH1  0   0.440    1.6838   3.4311   2.1789
 NWM  H271  H  HCH1  0   0.221   -0.2876   2.0099   2.0831
 NWM  H392  H  HCH3  0   0.215   -1.0288   3.4107  -0.5313
 NWM  H393  H  HCH3  0   0.233   -2.0556   3.2421   0.8908
 NWM  H391  H  HCH3  0   0.236   -0.6179   4.2399   0.9692
 NWM  H281  H  HCH2  0   0.228   -0.5915   0.8418  -0.7153
 NWM  H282  H  HCH2  0   0.240   -0.1694  -0.0449   0.7332
 NWM  H292  H  HCH2  0   0.268   -2.4148   0.6439   1.7466
 NWM  H291  H  HCH2  0   0.276   -2.8600   1.3045   0.2079
 NWM  H311  H  HCH1  0   0.271   -4.6188  -0.2227   1.0124
 NWM  H403  H  HCH3  0   0.249   -4.9735  -2.2991   2.3123
 NWM  H402  H  HCH3  0   0.240   -3.5506  -3.0379   1.5749
 NWM  H401  H  HCH3  0   0.251   -3.3805  -1.6516   2.6551
 NWM  H321  H  HCH1  0   0.258   -4.4064  -2.6660  -0.8056
 NWM  H332  H  HCH3  0   0.274   -3.6738   0.7465  -3.3961
 NWM  H333  H  HCH3  0   0.262   -4.4241  -0.1986  -4.6857
 NWM  H331  H  HCH3  0   0.267   -5.4246   0.6930  -3.5191
 NWM  H334  H  HCH1  0   0.245   -6.3016  -2.9133   0.6383
 NWM  H412  H  HCH3  0   0.225   -7.2668  -2.0147  -2.1157
 NWM  H413  H  HCH3  0   0.240   -6.4447  -3.5424  -1.7828
 NWM  H411  H  HCH3  0   0.245   -8.0097  -3.2130  -1.0647
 NWM  H341  H  HCH2  0   0.246   -6.6742  -0.6161   1.3708
 NWM  H1    H  HCH2  0   0.236   -7.1537  -0.1161  -0.2435
 NWM  H351  H  HCH2  0   0.259   -9.1621  -1.5419  -0.1278
 NWM  H2    H  HCH2  0   0.246   -8.6438  -2.2089   1.4085
 NWM  H431  H  HCH3  0   0.245   -8.1495   0.8361   2.8914
 NWM  H432  H  HCH3  0   0.256   -9.7867   0.4064   3.3985
 NWM  H433  H  HCH3  0   0.247   -8.5393  -0.8367   3.3068
 NWM  H421  H  H     0   0.195  -10.3354   0.2128  -0.2191

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
 NWM  C16  C15   single    1.518  0.020  1.518
 NWM  C07  O08   single    1.410  0.020  1.410
 NWM  C07  C06   single    1.500  0.020  1.500
 NWM  C15  C13   single    1.506  0.020  1.506
 NWM  O02  C13   double    1.205  0.020  1.205
 NWM  C01  C06   aromatic  1.391  0.020  1.391
 NWM  C01  C02   aromatic  1.389  0.020  1.389
 NWM  O08  C09   single    1.409  0.020  1.409
 NWM  C13  O01   single    1.330  0.020  1.330
 NWM  C06  C05   aromatic  1.393  0.020  1.393
 NWM  O01  C11   single    1.441  0.020  1.441
 NWM  C02  C03   aromatic  1.388  0.020  1.388
 NWM  C10  C09   single    1.518  0.020  1.518
 NWM  C10  C11   single    1.522  0.020  1.522
 NWM  C05  C04   aromatic  1.388  0.020  1.388
 NWM  C11  C25   single    1.536  0.020  1.536
 NWM  C03  C04   aromatic  1.390  0.020  1.390
 NWM  C25  C18   single    1.529  0.020  1.529
 NWM  C25  C26   single    1.543  0.020  1.543
 NWM  O11  C26   single    1.415  0.020  1.415
 NWM  C26  C27   single    1.539  0.020  1.539
 NWM  C27  C39   single    1.528  0.020  1.528
 NWM  C27  C28   single    1.532  0.020  1.532
 NWM  C28  C29   single    1.520  0.020  1.520
 NWM  C29  C30   single    1.503  0.020  1.503
 NWM  O12  C30   double    1.210  0.020  1.210
 NWM  C30  C31   single    1.522  0.020  1.522
 NWM  C40  C31   single    1.531  0.020  1.531
 NWM  C31  C32   single    1.526  0.020  1.526
 NWM  O32  C44   double    1.205  0.020  1.205
 NWM  C44  C08   single    1.500  0.020  1.500
 NWM  C44  O13   single    1.332  0.020  1.332
 NWM  C32  O13   single    1.440  0.020  1.440
 NWM  C32  C33   single    1.532  0.020  1.532
 NWM  C33  C34   single    1.531  0.020  1.531
 NWM  C33  C41   single    1.528  0.020  1.528
 NWM  C35  C34   single    1.526  0.020  1.526
 NWM  C35  N5    single    1.450  0.020  1.450
 NWM  C43  N5    single    1.448  0.020  1.448
 NWM  N5   C42   single    1.339  0.020  1.339
 NWM  C42  O14   double    1.220  0.020  1.220
 NWM  C01  H011  single    0.930  0.020  1.080
 NWM  C02  H021  single    0.930  0.020  1.080
 NWM  C03  H031  single    0.930  0.020  1.080
 NWM  C04  H041  single    0.930  0.020  1.080
 NWM  C05  H051  single    0.930  0.020  1.080
 NWM  C07  H071  single    0.970  0.020  1.090
 NWM  C07  H072  single    0.970  0.020  1.090
 NWM  C09  H092  single    0.970  0.020  1.090
 NWM  C09  H091  single    0.970  0.020  1.090
 NWM  C10  H101  single    0.970  0.020  1.090
 NWM  C10  H102  single    0.970  0.020  1.090
 NWM  C11  H111  single    0.970  0.020  1.090
 NWM  C15  H151  single    0.970  0.020  1.090
 NWM  C15  H152  single    0.970  0.020  1.090
 NWM  C16  H163  single    0.970  0.020  1.090
 NWM  C16  H162  single    0.970  0.020  1.090
 NWM  C16  H161  single    0.970  0.020  1.090
 NWM  C25  H251  single    0.970  0.020  1.090
 NWM  C18  H183  single    0.970  0.020  1.090
 NWM  C18  H182  single    0.970  0.020  1.090
 NWM  C18  H181  single    0.970  0.020  1.090
 NWM  C26  H261  single    0.970  0.020  1.090
 NWM  O11  H112  single    0.850  0.020  0.980
 NWM  C27  H271  single    0.970  0.020  1.090
 NWM  C39  H392  single    0.970  0.020  1.090
 NWM  C39  H393  single    0.970  0.020  1.090
 NWM  C39  H391  single    0.970  0.020  1.090
 NWM  C28  H281  single    0.970  0.020  1.090
 NWM  C28  H282  single    0.970  0.020  1.090
 NWM  C29  H292  single    0.970  0.020  1.090
 NWM  C29  H291  single    0.970  0.020  1.090
 NWM  C31  H311  single    0.970  0.020  1.090
 NWM  C40  H403  single    0.970  0.020  1.090
 NWM  C40  H402  single    0.970  0.020  1.090
 NWM  C40  H401  single    0.970  0.020  1.090
 NWM  C32  H321  single    0.970  0.020  1.090
 NWM  C08  H332  single    0.970  0.020  1.090
 NWM  C08  H333  single    0.970  0.020  1.090
 NWM  C08  H331  single    0.970  0.020  1.090
 NWM  C33  H334  single    0.970  0.020  1.090
 NWM  C41  H412  single    0.970  0.020  1.090
 NWM  C41  H413  single    0.970  0.020  1.090
 NWM  C41  H411  single    0.970  0.020  1.090
 NWM  C34  H341  single    0.970  0.020  1.090
 NWM  C34  H1    single    0.970  0.020  1.090
 NWM  C35  H351  single    0.970  0.020  1.090
 NWM  C35  H2    single    0.970  0.020  1.090
 NWM  C43  H431  single    0.970  0.020  1.090
 NWM  C43  H432  single    0.970  0.020  1.090
 NWM  C43  H433  single    0.970  0.020  1.090
 NWM  C42  H421  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
 NWM  H011  C01  C06   119.58  3.000
 NWM  H011  C01  C02   119.73  3.000
 NWM  C06   C01  C02   120.70  3.000
 NWM  H021  C02  C03   120.16  3.000
 NWM  H021  C02  C01   119.86  3.000
 NWM  C03   C02  C01   119.98  3.000
 NWM  H031  C03  C04   120.06  3.000
 NWM  H031  C03  C02   120.19  3.000
 NWM  C04   C03  C02   119.75  3.000
 NWM  H041  C04  C05   119.91  3.000
 NWM  H041  C04  C03   120.03  3.000
 NWM  C05   C04  C03   120.06  3.000
 NWM  H051  C05  C06   119.69  3.000
 NWM  H051  C05  C04   119.69  3.000
 NWM  C06   C05  C04   120.61  3.000
 NWM  C07   C06  C05   120.34  3.000
 NWM  C05   C06  C01   118.90  3.000
 NWM  C07   C06  C01   120.73  3.000
 NWM  H072  C07  H071  106.86  3.000
 NWM  H072  C07  O08   110.70  3.000
 NWM  H071  C07  O08   110.37  3.000
 NWM  H072  C07  C06   110.13  3.000
 NWM  H071  C07  C06   110.38  3.000
 NWM  O08   C07  C06   108.40  3.000
 NWM  C09   O08  C07   112.56  3.000
 NWM  H091  C09  H092  106.93  3.000
 NWM  H091  C09  C10   111.24  3.000
 NWM  H092  C09  C10   110.21  3.000
 NWM  H091  C09  O08   109.83  3.000
 NWM  H092  C09  O08   110.65  3.000
 NWM  C10   C09  O08   108.01  3.000
 NWM  H102  C10  H101  106.91  3.000
 NWM  H102  C10  C11   108.25  3.000
 NWM  H101  C10  C11   109.78  3.000
 NWM  H102  C10  C09   107.85  3.000
 NWM  H101  C10  C09   109.99  3.000
 NWM  C11   C10  C09   113.80  3.000
 NWM  H111  C11  C25   109.36  3.000
 NWM  H111  C11  O01   109.17  3.000
 NWM  C25   C11  O01   107.39  3.000
 NWM  H111  C11  C10   109.60  3.000
 NWM  C25   C11  C10   113.00  3.000
 NWM  O01   C11  C10   108.23  3.000
 NWM  C13   O01  C11   120.66  3.000
 NWM  C15   C13  O02   124.78  3.000
 NWM  O02   C13  O01   124.36  3.000
 NWM  C15   C13  O01   110.85  3.000
 NWM  H152  C15  H151  105.38  3.000
 NWM  H152  C15  C16   110.62  3.000
 NWM  H151  C15  C16   110.73  3.000
 NWM  H152  C15  C13   108.15  3.000
 NWM  H151  C15  C13   108.07  3.000
 NWM  C16   C15  C13   113.52  3.000
 NWM  H161  C16  H162  107.67  3.000
 NWM  H161  C16  H163  107.71  3.000
 NWM  H162  C16  H163  107.98  3.000
 NWM  H161  C16  C15   109.89  3.000
 NWM  H162  C16  C15   111.78  3.000
 NWM  H163  C16  C15   111.64  3.000
 NWM  H251  C25  C26   107.70  3.000
 NWM  H251  C25  C18   108.21  3.000
 NWM  C26   C25  C18   112.11  3.000
 NWM  H251  C25  C11   107.30  3.000
 NWM  C26   C25  C11   110.96  3.000
 NWM  C18   C25  C11   110.36  3.000
 NWM  H181  C18  H182  106.52  3.000
 NWM  H181  C18  H183  106.97  3.000
 NWM  H182  C18  H183  107.70  3.000
 NWM  H181  C18  C25   112.08  3.000
 NWM  H182  C18  C25   111.26  3.000
 NWM  H183  C18  C25   112.01  3.000
 NWM  H261  C26  C27   106.38  3.000
 NWM  H261  C26  O11   105.03  3.000
 NWM  C27   C26  O11   111.35  3.000
 NWM  H261  C26  C25   107.73  3.000
 NWM  C27   C26  C25   114.87  3.000
 NWM  O11   C26  C25   110.84  3.000
 NWM  H112  O11  C26   108.70  3.000
 NWM  H271  C27  C28   107.88  3.000
 NWM  H271  C27  C39   107.83  3.000
 NWM  C28   C27  C39   111.44  3.000
 NWM  H271  C27  C26   108.63  3.000
 NWM  C28   C27  C26   111.20  3.000
 NWM  C39   C27  C26   109.74  3.000
 NWM  H391  C39  H393  107.05  3.000
 NWM  H391  C39  H392  107.79  3.000
 NWM  H393  C39  H392  107.66  3.000
 NWM  H391  C39  C27   111.68  3.000
 NWM  H393  C39  C27   111.61  3.000
 NWM  H392  C39  C27   110.85  3.000
 NWM  H282  C28  H281  106.31  3.000
 NWM  H282  C28  C29   107.96  3.000
 NWM  H281  C28  C29   109.63  3.000
 NWM  H282  C28  C27   109.82  3.000
 NWM  H281  C28  C27   109.27  3.000
 NWM  C29   C28  C27   113.60  3.000
 NWM  H291  C29  H292  104.43  3.000
 NWM  H291  C29  C30   105.75  3.000
 NWM  H292  C29  C30   108.06  3.000
 NWM  H291  C29  C28   111.93  3.000
 NWM  H292  C29  C28   111.30  3.000
 NWM  C30   C29  C28   114.72  3.000
 NWM  C31   C30  O12   121.41  3.000
 NWM  C31   C30  C29   115.64  3.000
 NWM  O12   C30  C29   122.94  3.000
 NWM  H311  C31  C32   109.80  3.000
 NWM  H311  C31  C40   108.53  3.000
 NWM  C32   C31  C40   112.08  3.000
 NWM  H311  C31  C30   107.94  3.000
 NWM  C32   C31  C30   110.24  3.000
 NWM  C40   C31  C30   108.14  3.000
 NWM  H401  C40  H402  108.10  3.000
 NWM  H401  C40  H403  107.10  3.000
 NWM  H402  C40  H403  108.09  3.000
 NWM  H401  C40  C31   111.07  3.000
 NWM  H402  C40  C31   111.17  3.000
 NWM  H403  C40  C31   111.14  3.000
 NWM  H321  C32  C33   108.23  3.000
 NWM  H321  C32  O13   109.55  3.000
 NWM  C33   C32  O13   109.28  3.000
 NWM  H321  C32  C31   108.90  3.000
 NWM  C33   C32  C31   115.16  3.000
 NWM  O13   C32  C31   105.61  3.000
 NWM  C44   O13  C32   120.87  3.000
 NWM  C08   C44  O32   124.66  3.000
 NWM  C08   C44  O13   110.91  3.000
 NWM  O32   C44  O13   124.42  3.000
 NWM  H331  C08  H333  109.51  3.000
 NWM  H331  C08  H332  107.25  3.000
 NWM  H333  C08  H332  108.35  3.000
 NWM  H331  C08  C44   111.58  3.000
 NWM  H333  C08  C44   110.40  3.000
 NWM  H332  C08  C44   109.64  3.000
 NWM  H334  C33  C34   108.06  3.000
 NWM  H334  C33  C41   107.14  3.000
 NWM  C34   C33  C41   112.42  3.000
 NWM  H334  C33  C32   105.59  3.000
 NWM  C41   C33  C32   110.54  3.000
 NWM  C34   C33  C32   112.67  3.000
 NWM  H411  C41  H413  107.08  3.000
 NWM  H411  C41  H412  107.44  3.000
 NWM  H413  C41  H412  108.11  3.000
 NWM  H411  C41  C33   111.22  3.000
 NWM  H413  C41  C33   111.03  3.000
 NWM  H412  C41  C33   111.75  3.000
 NWM  H1    C34  H341  106.83  3.000
 NWM  H1    C34  C35   108.67  3.000
 NWM  H341  C34  C35   108.18  3.000
 NWM  H1    C34  C33   110.32  3.000
 NWM  H341  C34  C33   109.40  3.000
 NWM  C35   C34  C33   113.22  3.000
 NWM  H2    C35  H351  106.73  3.000
 NWM  H2    C35  N5    108.66  3.000
 NWM  H351  C35  N5    107.98  3.000
 NWM  H2    C35  C34   110.22  3.000
 NWM  H351  C35  C34   110.62  3.000
 NWM  N5    C35  C34   112.43  3.000
 NWM  C42   N5   C43   120.27  3.000
 NWM  C42   N5   C35   120.71  3.000
 NWM  C43   N5   C35   118.64  3.000
 NWM  H433  C43  H432  108.26  3.000
 NWM  H433  C43  H431  108.32  3.000
 NWM  H432  C43  H431  108.33  3.000
 NWM  H433  C43  N5    109.04  3.000
 NWM  H432  C43  N5    110.45  3.000
 NWM  H431  C43  N5    112.33  3.000
 NWM  H421  C42  O14   122.22  3.000
 NWM  H421  C42  N5    112.48  3.000
 NWM  O14   C42  N5    125.30  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
 NWM  CONST_01  C04   C05  C06  C01     0.00   0.0  0
 NWM  CONST_02  C04   C03  C02  C01     0.00   0.0  0
 NWM  CONST_03  C05   C06  C01  C02     0.00   0.0  0
 NWM  CONST_04  C05   C04  C03  C02     0.00   0.0  0
 NWM  CONST_05  C06   C01  C02  C03     0.00   0.0  0
 NWM  CONST_06  C06   C05  C04  C03     0.00   0.0  0
 NWM  CONST_07  C07   C06  C01  C02   180.00   0.0  0
 NWM  CONST_08  C07   C06  C05  C04   180.00   0.0  0
 NWM  CONST_09  H051  C05  C06  C01   180.00   0.0  0
 NWM  CONST_10  H031  C03  C02  C01   180.00   0.0  0
 NWM  CONST_11  H041  C04  C03  C02   180.00   0.0  0
 NWM  CONST_12  H011  C01  C02  C03   180.00   0.0  0
 NWM  CONST_13  H021  C02  C03  C04   180.00   0.0  0
 NWM  CONST_14  O14   C42  N5   C35   180.00   0.0  0
 NWM  CONST_15  O14   C42  N5   C43     0.00   0.0  0
 NWM  Var_01    O08   C07  C06  C01    98.95  30.0  2
 NWM  Var_02    C10   C09  O08  C07  -179.31  30.0  3
 NWM  Var_03    C11   C10  C09  O08   174.92  30.0  2
 NWM  Var_04    C15   C13  O01  C11  -176.17  30.0  1
 NWM  Var_05    C16   C15  C13  O01   179.90  30.0  1
 NWM  Var_06    C30   C29  C28  C27  -173.35  30.0  3
 NWM  Var_07    O12   C30  C29  C28    -7.62  30.0  3
 NWM  Var_08    O32   C44  O13  C32     2.54  30.0  2
 NWM  Var_09    N5    C35  C34  C33   173.54  30.0  2
 NWM  Var_10    C43   N5   C35  C34   -70.35  30.0  3
 NWM  Var_11    H163  C16  C15  C13   -61.72  30.0  3
 NWM  Var_12    H332  C08  C44  O13    74.10  30.0  3
 NWM  Var_13    H431  C43  N5   C35    92.11  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
 NWM  chir_01  C11  O01  C10  C25  positiv
 NWM  chir_02  C25  C11  C18  C26  negativ
 NWM  chir_03  C26  O11  C25  C27  negativ
 NWM  chir_04  C27  C28  C39  C26  positiv
 NWM  chir_05  C31  C30  C40  C32  positiv
 NWM  chir_06  C32  O13  C31  C33  negativ
 NWM  chir_07  C33  C32  C34  C41  negativ

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 NWM  plan-1  C01   0.020
 NWM  plan-1  C02   0.020
 NWM  plan-1  C03   0.020
 NWM  plan-1  C04   0.020
 NWM  plan-1  C05   0.020
 NWM  plan-1  C06   0.020
 NWM  plan-1  C07   0.020
 NWM  plan-1  H011  0.020
 NWM  plan-1  H021  0.020
 NWM  plan-1  H031  0.020
 NWM  plan-1  H041  0.020
 NWM  plan-1  H051  0.020
 NWM  plan-2  C35   0.020
 NWM  plan-2  N5    0.020
 NWM  plan-2  C43   0.020
 NWM  plan-2  C42   0.020
 NWM  plan-2  O14   0.020
 NWM  plan-2  H421  0.020
 NWM  plan-3  C29   0.020
 NWM  plan-3  C30   0.020
 NWM  plan-3  O12   0.020
 NWM  plan-3  C31   0.020
 NWM  plan-4  O01   0.020
 NWM  plan-4  C13   0.020
 NWM  plan-4  O02   0.020
 NWM  plan-4  C15   0.020
 NWM  plan-5  O13   0.020
 NWM  plan-5  C44   0.020
 NWM  plan-5  O32   0.020
 NWM  plan-5  C08   0.020

