# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 13:29:21 2022
#   Inital geometry file: a 205 line input string
#   Ligand name: 2,2',2''-[benzene-1,2,3-triyltris(oxy)]tris(N,N,N-triethylethanaminium)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC
#
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
 GMN  GMN  2,2',2''-[benzene-1,2,3-triyltris(oxy)]tris(N,N,N-triethylethanaminium)  ligand  96  36  .  2022-09-15  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_GMN
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
 GMN  O2    O  O2    0  -0.467  -1.3489  -3.9083   7.4012
 GMN  C20   C  CR16  0  -0.392  -0.0207  -4.6547   3.5557
 GMN  C21   C  CR6   0   0.344  -0.7243  -3.4972   3.8744
 GMN  C22   C  CR6   0   0.177  -1.1445  -3.2705   5.1852
 GMN  C23   C  CR6   0   0.344  -0.8912  -4.2230   6.1741
 GMN  C24   C  CR16  0  -0.397  -0.1951  -5.3861   5.8582
 GMN  C19   C  CR16  0  -0.240   0.2315  -5.5828   4.5536
 GMN  O3    O  O2    0  -0.477  -1.0414  -2.5270   2.9908
 GMN  C1    C  CH2   0  -0.189  -3.1751  -2.1285   5.5114
 GMN  C2    C  CH2   0  -0.380  -3.7255  -0.7410   5.7517
 GMN  C4    C  CH2   0  -0.345  -2.2113   0.6764   4.4059
 GMN  C5    C  CH3   0  -0.723  -2.0009   1.8117   3.4250
 GMN  C6    C  CH2   0  -0.358  -4.1847  -0.3245   3.3410
 GMN  C7    C  CH3   0  -0.695  -5.5997  -0.8602   3.4028
 GMN  C8    C  CH2   0  -0.346  -4.4970   1.4507   5.0018
 GMN  C9    C  CH3   0  -0.700  -4.0171   2.2337   6.2049
 GMN  C10   C  CH2   0  -0.204  -1.0375  -4.7625   8.4797
 GMN  C11   C  CH2   0  -0.363  -1.7366  -4.1239   9.6719
 GMN  C13   C  CH2   0  -0.351  -1.6456  -6.1552  11.0354
 GMN  C14   C  CH3   0  -0.698  -1.4314  -6.8311  12.3723
 GMN  C15   C  CH2   0  -0.348   0.1393  -4.4862  11.2686
 GMN  C16   C  CH3   0  -0.701   0.6668  -3.0845  11.0522
 GMN  C17   C  CH2   0  -0.341  -2.1154  -3.9357  12.0698
 GMN  C18   C  CH3   0  -0.702  -3.6116  -4.1663  12.0662
 GMN  C25   C  CH2   0  -0.200  -0.4291  -2.5371   1.7198
 GMN  C26   C  CH2   0  -0.366  -0.9624  -1.2774   1.0523
 GMN  C28   C  CH2   0  -0.352  -0.2262  -2.0070  -1.1993
 GMN  C29   C  CH3   0  -0.704  -1.5755  -2.5343  -1.6302
 GMN  C30   C  CH2   0  -0.346  -1.0486   0.2996  -0.7580
 GMN  C31   C  CH3   0  -0.703  -0.4966   0.9112  -2.0244
 GMN  C32   C  CH2   0  -0.346   1.1698  -0.4785   0.0646
 GMN  C33   C  CH3   0  -0.710   1.3675   0.6646   1.0344
 GMN  N3    N  NT    1  -0.391  -3.6483   0.2586   4.6242
 GMN  N12   N  NT    1  -0.398  -1.3383  -4.6771  11.0042
 GMN  N27   N  NT    1  -0.399  -0.2654  -0.8698  -0.2059
 GMN  H20   H  HCR6  0   0.288   0.3275  -4.8464   2.5503
 GMN  H24   H  HCR6  0   0.287   0.0206  -6.1372   6.6052
 GMN  H19   H  HCR6  0   0.271   0.7764  -6.4842   4.3078
 GMN  H11   H  HCH2  0   0.273  -3.5438  -2.7314   6.3469
 GMN  H12   H  HCH2  0   0.248  -3.5668  -2.5848   4.5979
 GMN  H21   H  HCH2  0   0.318  -3.2247  -0.2987   6.6111
 GMN  H22   H  HCH2  0   0.318  -4.7779  -0.8438   6.0106
 GMN  H41   H  HCH2  0   0.304  -1.8058   0.9427   5.3799
 GMN  H42   H  HCH2  0   0.301  -1.6788  -0.2115   4.0790
 GMN  H51   H  HCH3  0   0.280  -0.9257   1.9770   3.3595
 GMN  H52   H  HCH3  0   0.245  -2.3579   1.5980   2.4180
 GMN  H53   H  HCH3  0   0.270  -2.4450   2.7515   3.7476
 GMN  H61   H  HCH2  0   0.310  -4.1227   0.4629   2.5936
 GMN  H62   H  HCH2  0   0.290  -3.4990  -1.1147   3.0390
 GMN  H71   H  HCH3  0   0.280  -5.8279  -1.2624   2.4168
 GMN  H72   H  HCH3  0   0.251  -5.7226  -1.6728   4.1166
 GMN  H73   H  HCH3  0   0.261  -6.3390  -0.0901   3.6135
 GMN  H81   H  HCH2  0   0.304  -4.5471   2.0907   4.1230
 GMN  H82   H  HCH2  0   0.308  -5.4994   1.0711   5.1856
 GMN  H91   H  HCH3  0   0.279  -4.7150   3.0579   6.3450
 GMN  H92   H  HCH3  0   0.258  -4.0214   1.6516   7.1244
 GMN  H93   H  HCH3  0   0.254  -3.0287   2.6682   6.0688
 GMN  H101  H  HCH2  0   0.255   0.0470  -4.8264   8.6154
 GMN  H102  H  HCH2  0   0.260  -1.4161  -5.7719   8.2983
 GMN  H111  H  HCH2  0   0.323  -2.8116  -4.2605   9.5730
 GMN  H112  H  HCH2  0   0.316  -1.5378  -3.0533   9.6890
 GMN  H131  H  HCH2  0   0.306  -2.6750  -6.2716  10.7001
 GMN  H132  H  HCH2  0   0.309  -1.0033  -6.6208  10.2897
 GMN  H141  H  HCH3  0   0.279  -1.7044  -7.8778  12.2458
 GMN  H142  H  HCH3  0   0.258  -0.3929  -6.8079  12.6968
 GMN  H143  H  HCH3  0   0.255  -2.0581  -6.4288  13.1662
 GMN  H151  H  HCH2  0   0.308   0.3016  -4.7873  12.3004
 GMN  H152  H  HCH2  0   0.302   0.6723  -5.1956  10.6378
 GMN  H161  H  HCH3  0   0.281   1.7180  -3.0947  11.3366
 GMN  H162  H  HCH3  0   0.251   0.6202  -2.7616  10.0136
 GMN  H163  H  HCH3  0   0.261   0.1730  -2.3398  11.6736
 GMN  H171  H  HCH2  0   0.304  -1.6880  -4.2273  13.0269
 GMN  H172  H  HCH2  0   0.307  -1.9028  -2.8783  11.9258
 GMN  H181  H  HCH3  0   0.280  -4.0240  -3.5688  12.8781
 GMN  H182  H  HCH3  0   0.258  -4.0970  -3.8373  11.1495
 GMN  H183  H  HCH3  0   0.254  -3.8865  -5.2019  12.2565
 GMN  H251  H  HCH2  0   0.259  -0.7105  -3.4310   1.1557
 GMN  H252  H  HCH2  0   0.264   0.6603  -2.5254   1.8232
 GMN  H261  H  HCH2  0   0.293  -0.8775  -0.4419   1.7443
 GMN  H262  H  HCH2  0   0.324  -2.0189  -1.4021   0.8168
 GMN  H281  H  HCH2  0   0.314   0.3355  -1.6454  -2.0583
 GMN  H282  H  HCH2  0   0.310   0.3738  -2.7968  -0.7494
 GMN  H291  H  HCH3  0   0.285  -1.3916  -3.3563  -2.3202
 GMN  H292  H  HCH3  0   0.254  -2.1654  -2.9334  -0.8062
 GMN  H293  H  HCH3  0   0.258  -2.1711  -1.7948  -2.1621
 GMN  H301  H  HCH2  0   0.313  -2.0627  -0.0593  -0.9211
 GMN  H302  H  HCH2  0   0.297  -1.1013   1.0451   0.0341
 GMN  H311  H  HCH3  0   0.284  -1.1624   1.7281  -2.2993
 GMN  H312  H  HCH3  0   0.257   0.4970   1.3374  -1.8984
 GMN  H313  H  HCH3  0   0.258  -0.4800   0.2163  -2.8624
 GMN  H321  H  HCH2  0   0.308   1.6803  -1.3716   0.4196
 GMN  H322  H  HCH2  0   0.312   1.6073  -0.2399  -0.9024
 GMN  H331  H  HCH3  0   0.290   2.4399   0.8435   1.0967
 GMN  H332  H  HCH3  0   0.258   0.9098   1.5964   0.7065
 GMN  H333  H  HCH3  0   0.249   1.0293   0.4382   2.0444
 GMN  O1    O  O2    0  -0.483  -1.7571  -2.0982   5.5036

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
 GMN  O2   C23   single    1.347  0.020  1.347
 GMN  O2   C10   single    1.411  0.020  1.411
 GMN  C20  C21   aromatic  1.391  0.020  1.391
 GMN  C20  C19   aromatic  1.386  0.020  1.386
 GMN  C20  H20   single    0.930  0.020  1.080
 GMN  C21  C22   aromatic  1.395  0.020  1.395
 GMN  C21  O3    single    1.350  0.020  1.350
 GMN  C22  C23   aromatic  1.396  0.020  1.396
 GMN  C22  O1    single    1.360  0.020  1.360
 GMN  C23  C24   aromatic  1.392  0.020  1.392
 GMN  C24  C19   aromatic  1.387  0.020  1.387
 GMN  C24  H24   single    0.930  0.020  1.080
 GMN  C19  H19   single    0.930  0.020  1.080
 GMN  O1   C1    single    1.418  0.020  1.418
 GMN  O3   C25   single    1.411  0.020  1.411
 GMN  C1   C2    single    1.512  0.020  1.512
 GMN  C1   H11   single    0.970  0.020  1.090
 GMN  C1   H12   single    0.970  0.020  1.090
 GMN  C2   N3    single    1.509  0.020  1.509
 GMN  C2   H21   single    0.970  0.020  1.090
 GMN  C2   H22   single    0.970  0.020  1.090
 GMN  C4   C5    single    1.515  0.020  1.515
 GMN  C4   N3    single    1.512  0.020  1.512
 GMN  C4   H41   single    0.970  0.020  1.090
 GMN  C4   H42   single    0.970  0.020  1.090
 GMN  C5   H51   single    0.970  0.020  1.090
 GMN  C5   H52   single    0.970  0.020  1.090
 GMN  C5   H53   single    0.970  0.020  1.090
 GMN  C6   C7    single    1.514  0.020  1.514
 GMN  C6   N3    single    1.508  0.020  1.508
 GMN  C6   H61   single    0.970  0.020  1.090
 GMN  C6   H62   single    0.970  0.020  1.090
 GMN  C7   H71   single    0.970  0.020  1.090
 GMN  C7   H72   single    0.970  0.020  1.090
 GMN  C7   H73   single    0.970  0.020  1.090
 GMN  C8   C9    single    1.514  0.020  1.514
 GMN  C8   N3    single    1.511  0.020  1.511
 GMN  C8   H81   single    0.970  0.020  1.090
 GMN  C8   H82   single    0.970  0.020  1.090
 GMN  C9   H91   single    0.970  0.020  1.090
 GMN  C9   H92   single    0.970  0.020  1.090
 GMN  C9   H93   single    0.970  0.020  1.090
 GMN  C10  C11   single    1.522  0.020  1.522
 GMN  C10  H101  single    0.970  0.020  1.090
 GMN  C10  H102  single    0.970  0.020  1.090
 GMN  C11  N12   single    1.497  0.020  1.497
 GMN  C11  H111  single    0.970  0.020  1.090
 GMN  C11  H112  single    0.970  0.020  1.090
 GMN  C13  C14   single    1.513  0.020  1.513
 GMN  C13  N12   single    1.510  0.020  1.510
 GMN  C13  H131  single    0.970  0.020  1.090
 GMN  C13  H132  single    0.970  0.020  1.090
 GMN  C14  H141  single    0.970  0.020  1.090
 GMN  C14  H142  single    0.970  0.020  1.090
 GMN  C14  H143  single    0.970  0.020  1.090
 GMN  C15  C16   single    1.513  0.020  1.513
 GMN  C15  N12   single    1.513  0.020  1.513
 GMN  C15  H151  single    0.970  0.020  1.090
 GMN  C15  H152  single    0.970  0.020  1.090
 GMN  C16  H161  single    0.970  0.020  1.090
 GMN  C16  H162  single    0.970  0.020  1.090
 GMN  C16  H163  single    0.970  0.020  1.090
 GMN  C17  C18   single    1.514  0.020  1.514
 GMN  C17  N12   single    1.513  0.020  1.513
 GMN  C17  H171  single    0.970  0.020  1.090
 GMN  C17  H172  single    0.970  0.020  1.090
 GMN  C18  H181  single    0.970  0.020  1.090
 GMN  C18  H182  single    0.970  0.020  1.090
 GMN  C18  H183  single    0.970  0.020  1.090
 GMN  C25  C26   single    1.522  0.020  1.522
 GMN  C25  H251  single    0.970  0.020  1.090
 GMN  C25  H252  single    0.970  0.020  1.090
 GMN  C26  N27   single    1.495  0.020  1.495
 GMN  C26  H261  single    0.970  0.020  1.090
 GMN  C26  H262  single    0.970  0.020  1.090
 GMN  C28  C29   single    1.511  0.020  1.511
 GMN  C28  N27   single    1.510  0.020  1.510
 GMN  C28  H281  single    0.970  0.020  1.090
 GMN  C28  H282  single    0.970  0.020  1.090
 GMN  C29  H291  single    0.970  0.020  1.090
 GMN  C29  H292  single    0.970  0.020  1.090
 GMN  C29  H293  single    0.970  0.020  1.090
 GMN  C30  C31   single    1.511  0.020  1.511
 GMN  C30  N27   single    1.512  0.020  1.512
 GMN  C30  H301  single    0.970  0.020  1.090
 GMN  C30  H302  single    0.970  0.020  1.090
 GMN  C31  H311  single    0.970  0.020  1.090
 GMN  C31  H312  single    0.970  0.020  1.090
 GMN  C31  H313  single    0.970  0.020  1.090
 GMN  C32  C33   single    1.512  0.020  1.512
 GMN  C32  N27   single    1.512  0.020  1.512
 GMN  C32  H321  single    0.970  0.020  1.090
 GMN  C32  H322  single    0.970  0.020  1.090
 GMN  C33  H331  single    0.970  0.020  1.090
 GMN  C33  H332  single    0.970  0.020  1.090
 GMN  C33  H333  single    0.970  0.020  1.090

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
 GMN  C10   O2   C23   118.68  3.000
 GMN  H20   C20  C19   119.49  3.000
 GMN  H20   C20  C21   121.56  3.000
 GMN  C19   C20  C21   118.96  3.000
 GMN  O3    C21  C22   115.30  3.000
 GMN  O3    C21  C20   124.52  3.000
 GMN  C22   C21  C20   120.18  3.000
 GMN  O1    C22  C23   120.25  3.000
 GMN  O1    C22  C21   119.71  3.000
 GMN  C23   C22  C21   120.00  3.000
 GMN  C24   C23  C22   120.00  3.000
 GMN  C24   C23  O2    124.89  3.000
 GMN  C22   C23  O2    115.10  3.000
 GMN  H24   C24  C19   119.36  3.000
 GMN  H24   C24  C23   121.57  3.000
 GMN  C19   C24  C23   119.08  3.000
 GMN  H19   C19  C24   119.14  3.000
 GMN  H19   C19  C20   119.09  3.000
 GMN  C24   C19  C20   121.77  3.000
 GMN  C25   O3   C21   118.85  3.000
 GMN  H12   C1   H11   106.69  3.000
 GMN  H12   C1   C2    112.66  3.000
 GMN  H11   C1   C2    105.17  3.000
 GMN  H12   C1   O1    111.24  3.000
 GMN  H11   C1   O1    110.66  3.000
 GMN  C2    C1   O1    110.19  3.000
 GMN  H22   C2   H21   107.18  3.000
 GMN  H22   C2   N3    106.85  3.000
 GMN  H21   C2   N3    107.29  3.000
 GMN  H22   C2   C1    107.64  3.000
 GMN  H21   C2   C1    109.32  3.000
 GMN  N3    C2   C1    118.08  3.000
 GMN  H42   C4   H41   106.67  3.000
 GMN  H42   C4   N3    106.47  3.000
 GMN  H41   C4   N3    107.01  3.000
 GMN  H42   C4   C5    110.48  3.000
 GMN  H41   C4   C5    110.15  3.000
 GMN  N3    C4   C5    115.63  3.000
 GMN  H53   C5   H52   108.03  3.000
 GMN  H53   C5   H51   106.83  3.000
 GMN  H52   C5   H51   107.30  3.000
 GMN  H53   C5   C4    113.49  3.000
 GMN  H52   C5   C4    113.95  3.000
 GMN  H51   C5   C4    106.83  3.000
 GMN  H62   C6   H61   107.39  3.000
 GMN  H62   C6   N3    107.01  3.000
 GMN  H61   C6   N3    106.54  3.000
 GMN  H62   C6   C7    110.06  3.000
 GMN  H61   C6   C7    109.73  3.000
 GMN  N3    C6   C7    115.75  3.000
 GMN  H73   C7   H72   108.95  3.000
 GMN  H73   C7   H71   107.12  3.000
 GMN  H72   C7   H71   107.11  3.000
 GMN  H73   C7   C6    113.10  3.000
 GMN  H72   C7   C6    113.35  3.000
 GMN  H71   C7   C6    106.83  3.000
 GMN  H82   C8   H81   107.42  3.000
 GMN  H82   C8   N3    106.52  3.000
 GMN  H81   C8   N3    106.74  3.000
 GMN  H82   C8   C9    109.79  3.000
 GMN  H81   C8   C9    110.63  3.000
 GMN  N3    C8   C9    115.38  3.000
 GMN  H93   C9   H92   108.83  3.000
 GMN  H93   C9   H91   107.22  3.000
 GMN  H92   C9   H91   107.08  3.000
 GMN  H93   C9   C8    113.27  3.000
 GMN  H92   C9   C8    113.18  3.000
 GMN  H91   C9   C8    106.90  3.000
 GMN  H102  C10  H101  108.05  3.000
 GMN  H102  C10  C11   110.99  3.000
 GMN  H101  C10  C11   112.47  3.000
 GMN  H102  C10  O2    110.85  3.000
 GMN  H101  C10  O2    110.41  3.000
 GMN  C11   C10  O2    104.08  3.000
 GMN  H112  C11  H111  107.77  3.000
 GMN  H112  C11  N12   107.50  3.000
 GMN  H111  C11  N12   107.30  3.000
 GMN  H112  C11  C10   109.93  3.000
 GMN  H111  C11  C10   109.26  3.000
 GMN  N12   C11  C10   114.83  3.000
 GMN  H132  C13  H131  107.53  3.000
 GMN  H132  C13  N12   106.52  3.000
 GMN  H131  C13  N12   106.90  3.000
 GMN  H132  C13  C14   109.30  3.000
 GMN  H131  C13  C14   110.98  3.000
 GMN  N12   C13  C14   115.25  3.000
 GMN  H143  C14  H142  108.91  3.000
 GMN  H143  C14  H141  107.19  3.000
 GMN  H142  C14  H141  107.12  3.000
 GMN  H143  C14  C13   113.43  3.000
 GMN  H142  C14  C13   112.89  3.000
 GMN  H141  C14  C13   106.93  3.000
 GMN  H152  C15  H151  107.24  3.000
 GMN  H152  C15  N12   107.13  3.000
 GMN  H151  C15  N12   106.06  3.000
 GMN  H152  C15  C16   110.50  3.000
 GMN  H151  C15  C16   109.89  3.000
 GMN  N12   C15  C16   115.61  3.000
 GMN  H163  C16  H162  108.80  3.000
 GMN  H163  C16  H161  107.17  3.000
 GMN  H162  C16  H161  107.05  3.000
 GMN  H163  C16  C15   113.21  3.000
 GMN  H162  C16  C15   113.34  3.000
 GMN  H161  C16  C15   106.89  3.000
 GMN  H172  C17  H171  107.46  3.000
 GMN  H172  C17  N12   106.41  3.000
 GMN  H171  C17  N12   106.65  3.000
 GMN  H172  C17  C18   109.93  3.000
 GMN  H171  C17  C18   110.46  3.000
 GMN  N12   C17  C18   115.55  3.000
 GMN  H183  C18  H182  108.80  3.000
 GMN  H183  C18  H181  107.22  3.000
 GMN  H182  C18  H181  107.05  3.000
 GMN  H183  C18  C17   113.22  3.000
 GMN  H182  C18  C17   113.38  3.000
 GMN  H181  C18  C17   106.79  3.000
 GMN  H252  C25  H251  108.27  3.000
 GMN  H252  C25  C26   112.42  3.000
 GMN  H251  C25  C26   111.10  3.000
 GMN  H252  C25  O3    110.29  3.000
 GMN  H251  C25  O3    111.03  3.000
 GMN  C26   C25  O3    103.72  3.000
 GMN  H262  C26  H261  107.52  3.000
 GMN  H262  C26  N27   107.54  3.000
 GMN  H261  C26  N27   106.82  3.000
 GMN  H262  C26  C25   109.87  3.000
 GMN  H261  C26  C25   109.22  3.000
 GMN  N27   C26  C25   115.56  3.000
 GMN  H282  C28  H281  106.42  3.000
 GMN  H282  C28  N27   106.78  3.000
 GMN  H281  C28  N27   106.40  3.000
 GMN  H282  C28  C29   110.89  3.000
 GMN  H281  C28  C29   110.59  3.000
 GMN  N27   C28  C29   115.28  3.000
 GMN  H293  C29  H292  108.80  3.000
 GMN  H293  C29  H291  107.20  3.000
 GMN  H292  C29  H291  107.11  3.000
 GMN  H293  C29  C28   113.00  3.000
 GMN  H292  C29  C28   113.31  3.000
 GMN  H291  C29  C28   107.06  3.000
 GMN  H302  C30  H301  106.84  3.000
 GMN  H302  C30  N27   106.80  3.000
 GMN  H301  C30  N27   106.41  3.000
 GMN  H302  C30  C31   110.50  3.000
 GMN  H301  C30  C31   110.39  3.000
 GMN  N27   C30  C31   115.46  3.000
 GMN  H313  C31  H312  108.97  3.000
 GMN  H313  C31  H311  107.08  3.000
 GMN  H312  C31  H311  107.07  3.000
 GMN  H313  C31  C30   113.11  3.000
 GMN  H312  C31  C30   113.27  3.000
 GMN  H311  C31  C30   106.97  3.000
 GMN  H322  C32  H321  106.34  3.000
 GMN  H322  C32  N27   106.22  3.000
 GMN  H321  C32  N27   106.93  3.000
 GMN  H322  C32  C33   110.60  3.000
 GMN  H321  C32  C33   110.48  3.000
 GMN  N27   C32  C33   115.75  3.000
 GMN  H333  C33  H332  109.07  3.000
 GMN  H333  C33  H331  106.68  3.000
 GMN  H332  C33  H331  106.90  3.000
 GMN  H333  C33  C32   113.40  3.000
 GMN  H332  C33  C32   113.51  3.000
 GMN  H331  C33  C32   106.84  3.000
 GMN  C8    N3   C6    108.53  3.000
 GMN  C8    N3   C4    110.59  3.000
 GMN  C6    N3   C4    108.78  3.000
 GMN  C8    N3   C2    107.89  3.000
 GMN  C6    N3   C2    111.19  3.000
 GMN  C4    N3   C2    109.85  3.000
 GMN  C17   N12  C15   108.46  3.000
 GMN  C17   N12  C13   111.13  3.000
 GMN  C15   N12  C13   108.58  3.000
 GMN  C17   N12  C11   108.01  3.000
 GMN  C15   N12  C11   111.64  3.000
 GMN  C13   N12  C11   109.03  3.000
 GMN  C32   N27  C30   110.91  3.000
 GMN  C32   N27  C28   106.73  3.000
 GMN  C30   N27  C28   110.83  3.000
 GMN  C32   N27  C26   111.25  3.000
 GMN  C30   N27  C26   106.06  3.000
 GMN  C28   N27  C26   111.12  3.000
 GMN  C1    O1   C22   115.66  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
 GMN  CONST_01  C23   C22  C21  C20     0.00   0.0  0
 GMN  CONST_02  C23   C24  C19  C20     0.00   0.0  0
 GMN  CONST_03  C24   C19  C20  C21     0.00   0.0  0
 GMN  CONST_04  C24   C23  C22  C21     0.00   0.0  0
 GMN  CONST_05  C19   C20  C21  C22     0.00   0.0  0
 GMN  CONST_06  C19   C24  C23  C22     0.00   0.0  0
 GMN  CONST_07  C21   C22  C23  O2    180.00   0.0  0
 GMN  CONST_08  C19   C24  C23  O2    180.00   0.0  0
 GMN  CONST_09  O1    C22  C21  C20   180.00   0.0  0
 GMN  CONST_10  O3    C21  C22  C23   180.00   0.0  0
 GMN  CONST_11  O1    C22  C23  C24   180.00   0.0  0
 GMN  CONST_12  O3    C21  C20  C19   180.00   0.0  0
 GMN  CONST_13  H24   C24  C19  C20   180.00   0.0  0
 GMN  CONST_14  H19   C19  C20  C21   180.00   0.0  0
 GMN  CONST_15  H20   C20  C21  C22   180.00   0.0  0
 GMN  Var_01    C26   C25  O3   C21  -176.92  30.0  3
 GMN  Var_02    C2    C1   O1   C22  -174.74  30.0  3
 GMN  Var_03    C11   C10  O2   C23  -178.57  30.0  3
 GMN  Var_04    N12   C11  C10  O2   -168.00  30.0  3
 GMN  Var_05    N3    C2   C1   O1     73.74  30.0  3
 GMN  Var_06    N27   C26  C25  O3    167.69  30.0  3
 GMN  Var_07    C4    N3   C2   C1    -70.65  30.0  3
 GMN  Var_08    C5    C4   N3   C2   -172.36  30.0  2
 GMN  Var_09    C7    C6   N3   C2     55.99  30.0  1
 GMN  Var_10    C9    C8   N3   C2     64.75  30.0  3
 GMN  Var_11    C13   N12  C11  C10   -59.31  30.0  3
 GMN  Var_12    C14   C13  N12  C11  -173.90  30.0  2
 GMN  Var_13    C16   C15  N12  C11    50.22  30.0  1
 GMN  Var_14    C18   C17  N12  C11    66.49  30.0  2
 GMN  Var_15    C28   N27  C26  C25    53.62  30.0  3
 GMN  Var_16    C29   C28  N27  C26    59.73  30.0  1
 GMN  Var_17    C31   C30  N27  C26   178.27  30.0  2
 GMN  Var_18    C33   C32  N27  C26   -59.17  30.0  3
 GMN  Var_19    H51   C5   C4   N3   -178.67  30.0  3
 GMN  Var_20    H71   C7   C6   N3   -178.70  30.0  3
 GMN  Var_21    H91   C9   C8   N3    179.39  30.0  3
 GMN  Var_22    H141  C14  C13  N12   179.19  30.0  3
 GMN  Var_23    H161  C16  C15  N12   176.73  30.0  3
 GMN  Var_24    H181  C18  C17  N12  -179.78  30.0  3
 GMN  Var_25    H291  C29  C28  N27  -178.70  30.0  3
 GMN  Var_26    H311  C31  C30  N27   179.71  30.0  3
 GMN  Var_27    H331  C33  C32  N27  -178.22  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
 GMN  plan-1  O2   0.020
 GMN  plan-1  C20  0.020
 GMN  plan-1  C21  0.020
 GMN  plan-1  C22  0.020
 GMN  plan-1  C23  0.020
 GMN  plan-1  C24  0.020
 GMN  plan-1  C19  0.020
 GMN  plan-1  O3   0.020
 GMN  plan-1  H20  0.020
 GMN  plan-1  H24  0.020
 GMN  plan-1  H19  0.020
 GMN  plan-1  O1   0.020

