# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun May 24 13:51:46 2020
#   Inital geometry file: a 242 line input string
#   Ligand name: methyl [(1S,4S,5S,7S,10S)-4-benzyl-1,10-di-tert-butyl-5-hydroxy-2,9,12-trioxo-7-(4-pyridin-2-ylbenzyl)-13-oxa-3,8,11-triazatetradec-1-yl]carbamate (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)N[C@H](C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc2ccc(cc2)c3ccccn3)C(C)(C)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
 GGW  GGW  'methyl [(1S,4S,5S,7S,10S)-4-benzyl-1,10-di-tert-butyl-5-hydroxy-2,9,12-trioxo-7-(4-pyridin-2-ylbenzyl)-13-oxa-3,8,11-triazatetradec-1-yl]carbamate (non-preferred name)'  ligand  104  51  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GGW
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
 GGW  C1    C  CH3   0  -0.425  -2.3977   3.8335  -0.4376
 GGW  O2    O  O2    0  -0.472  -0.9851   3.8787  -0.2707
 GGW  C3    C  C     0   0.796  -0.2813   2.8461  -0.7268
 GGW  O4    O  O     0  -0.537  -0.7911   1.8500  -1.2178
 GGW  N5    N  NH1   0  -0.663   1.0354   3.0482  -0.5931
 GGW  C6    C  CH1   0  -0.123   2.0047   2.0468  -0.9633
 GGW  C7    C  C     0   0.555   1.7441   0.7750  -0.1439
 GGW  O8    O  O     0  -0.476   1.4131   0.8352   1.0296
 GGW  N9    N  NH1   0  -0.625   1.8897  -0.3646  -0.8310
 GGW  C10   C  CH1   0  -0.065   1.5209  -1.6888  -0.3556
 GGW  C11   C  CH2   0  -0.492   0.0087  -1.8313  -0.1720
 GGW  C12   C  CH1   0   0.026  -0.7962  -1.8482  -1.4704
 GGW  O13   O  OH1   0  -0.694  -0.5105  -0.7800  -2.3429
 GGW  C14   C  CH1   0  -0.092  -2.3012  -1.9700  -1.1793
 GGW  C15   C  CH2   0  -0.510  -3.1228  -2.0810  -2.4724
 GGW  C16   C  CR6   0   0.145  -4.5946  -2.1963  -2.1996
 GGW  C17   C  CR16  0  -0.311  -5.4092  -1.0668  -2.1982
 GGW  C18   C  CR16  0  -0.234  -6.7608  -1.1640  -1.8964
 GGW  C19   C  CR16  0  -0.275  -7.3204  -2.3963  -1.5902
 GGW  C20   C  CR16  0  -0.243  -6.5182  -3.5307  -1.5913
 GGW  C21   C  CR16  0  -0.296  -5.1680  -3.4277  -1.8929
 GGW  N22   N  NH1   0  -0.644  -2.7775  -0.8699  -0.3670
 GGW  C23   C  C     0   0.595  -3.5840  -1.0176   0.6977
 GGW  O24   O  O     0  -0.480  -3.9284  -2.0999   1.1458
 GGW  C25   C  CH1   0  -0.197  -4.0730   0.2880   1.3230
 GGW  N26   N  NH1   0  -0.652  -5.5043   0.2036   1.4678
 GGW  C27   C  C     0   0.760  -6.3543   1.0106   0.8024
 GGW  O28   O  O     0  -0.513  -6.0357   1.9474   0.0998
 GGW  O29   O  O2    0  -0.480  -7.6197   0.6537   1.0412
 GGW  C30   C  CH3   0  -0.420  -8.6363   1.4314   0.4217
 GGW  C31   C  CT    0  -0.083  -3.3603   0.6417   2.6548
 GGW  C32   C  CH3   0  -0.662  -1.8476   0.6066   2.4409
 GGW  C33   C  CH3   0  -0.646  -3.7877   2.0540   3.0589
 GGW  C34   C  CH3   0  -0.655  -3.7305  -0.3233   3.7825
 GGW  C35   C  CH2   0  -0.525   2.2648  -2.0897   0.9267
 GGW  C36   C  CR6   0   0.136   3.7346  -1.7885   0.8720
 GGW  C37   C  CR16  0  -0.295   4.3193  -0.8886   1.7577
 GGW  C38   C  CR16  0  -0.258   5.6712  -0.5908   1.6913
 GGW  C39   C  CR6   0   0.061   6.4884  -1.1861   0.7313
 GGW  C40   C  CR16  0  -0.311   5.9023  -2.0874  -0.1598
 GGW  C41   C  CR16  0  -0.282   4.5521  -2.3840  -0.0864
 GGW  C42   C  CR6   0   0.229   7.9282  -0.8535   0.6671
 GGW  C43   C  CR16  0  -0.343   8.8493  -1.6830   0.0236
 GGW  C44   C  CR16  0  -0.150  10.1840  -1.3169  -0.0055
 GGW  C45   C  CR16  0  -0.330  10.5734  -0.1390   0.6135
 GGW  C46   C  CR16  0  -0.075   9.5922   0.6139   1.2410
 GGW  N47   N  N     0  -0.428   8.3124   0.2729   1.2683
 GGW  C48   C  CT    0  -0.145   3.4486   2.5918  -0.8138
 GGW  C49   C  CH3   0  -0.646   3.7917   2.9631   0.6304
 GGW  C50   C  CH3   0  -0.657   4.4314   1.5221  -1.2974
 GGW  C51   C  CH3   0  -0.636   3.6019   3.8255  -1.7105
 GGW  H1    H  HCH3  0   0.247  -2.6790   3.7697  -1.4883
 GGW  H1A   H  HCH3  0   0.220  -2.8411   2.9967   0.1016
 GGW  H1B   H  HCH3  0   0.259  -2.7767   4.7615  -0.0199
 GGW  HN5   H  HNH1  0   0.403   1.3378   3.8755  -0.1044
 GGW  H6    H  HCH1  0   0.269   1.8758   1.8159  -2.0277
 GGW  HN9   H  HNH1  0   0.396   2.0802  -0.2901  -1.8158
 GGW  H10   H  HCH1  0   0.258   1.8427  -2.3677  -1.1492
 GGW  H11   H  HCH2  0   0.243  -0.1916  -2.7756   0.3431
 GGW  H11A  H  HCH2  0   0.265  -0.3418  -1.0422   0.4966
 GGW  H12   H  HCH1  0   0.234  -0.5224  -2.7558  -2.0203
 GGW  HO13  H  HOH1  0   0.456  -0.5070   0.0633  -1.8660
 GGW  H14   H  HCH1  0   0.260  -2.4446  -2.8807  -0.5956
 GGW  H15   H  HCH2  0   0.247  -2.9295  -1.2070  -3.0976
 GGW  H15A  H  HCH2  0   0.249  -2.7682  -2.9536  -3.0267
 GGW  H17   H  HCR6  0   0.239  -4.9862  -0.0989  -2.4413
 GGW  H18   H  HCR6  0   0.247  -7.3814  -0.2772  -1.9129
 GGW  H19   H  HCR6  0   0.249  -8.3750  -2.4739  -1.3586
 GGW  H20   H  HCR6  0   0.249  -6.9458  -4.4976  -1.3578
 GGW  H21   H  HCR6  0   0.240  -4.5483  -4.3176  -1.8901
 GGW  HN22  H  HNH1  0   0.376  -2.5673   0.0669  -0.6766
 GGW  H25   H  HCH1  0   0.265  -3.8825   1.1053   0.6242
 GGW  HN26  H  HNH1  0   0.398  -5.8799  -0.6104   1.9292
 GGW  H30   H  HCH3  0   0.237  -8.5870   2.4781   0.7218
 GGW  H30A  H  HCH3  0   0.232  -8.5861   1.3719  -0.6659
 GGW  H30B  H  HCH3  0   0.249  -9.5796   1.0085   0.7555
 GGW  H32   H  HCH3  0   0.226  -1.5251   1.2068   1.5872
 GGW  H32A  H  HCH3  0   0.238  -1.3311   0.9903   3.3220
 GGW  H32B  H  HCH3  0   0.233  -1.4876  -0.4102   2.2769
 GGW  H33   H  HCH3  0   0.234  -4.8595   2.1119   3.2530
 GGW  H33A  H  HCH3  0   0.235  -3.2708   2.3558   3.9711
 GGW  H33B  H  HCH3  0   0.221  -3.5490   2.7902   2.2885
 GGW  H34   H  HCH3  0   0.236  -3.4089  -1.3437   3.5775
 GGW  H34A  H  HCH3  0   0.230  -3.2490  -0.0045   4.7089
 GGW  H34B  H  HCH3  0   0.226  -4.8058  -0.3364   3.9692
 GGW  H35   H  HCH2  0   0.255   1.8158  -1.5936   1.7865
 GGW  H35A  H  HCH2  0   0.255   2.1092  -3.1635   1.0653
 GGW  H37   H  HCR6  0   0.244   3.7041  -0.4049   2.5067
 GGW  H38   H  HCR6  0   0.243   6.1000   0.1150   2.3895
 GGW  H40   H  HCR6  0   0.247   6.4924  -2.5559  -0.9366
 GGW  H41   H  HCR6  0   0.248   4.1279  -3.0861  -0.7952
 GGW  H43   H  HCR6  0   0.268   8.5379  -2.6108  -0.4354
 GGW  H44   H  HCR6  0   0.274  10.9103  -1.9493  -0.4988
 GGW  H45   H  HCR6  0   0.270  11.6041   0.1866   0.6184
 GGW  H46   H  HCR6  0   0.260   9.8536   1.5387   1.7439
 GGW  H49   H  HCH3  0   0.246   3.7350   2.1030   1.2955
 GGW  H49A  H  HCH3  0   0.233   4.8130   3.3452   0.6692
 GGW  H49B  H  HCH3  0   0.221   3.1469   3.7463   1.0351
 GGW  H50   H  HCH3  0   0.224   4.1826   1.1730  -2.3024
 GGW  H50A  H  HCH3  0   0.232   5.4393   1.9383  -1.3336
 GGW  H50B  H  HCH3  0   0.264   4.4659   0.6580  -0.6348
 GGW  H51   H  HCH3  0   0.227   2.9908   4.6689  -1.3854
 GGW  H51A  H  HCH3  0   0.236   4.6392   4.1635  -1.6972
 GGW  H51B  H  HCH3  0   0.231   3.3373   3.6011  -2.7460

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
 GGW  C1   O2    single    1.423  0.020  1.423
 GGW  O2   C3    single    1.330  0.020  1.330
 GGW  C3   O4    double    1.222  0.020  1.222
 GGW  C3   N5    single    1.339  0.020  1.339
 GGW  N5   C6    single    1.442  0.020  1.442
 GGW  C6   C7    single    1.535  0.020  1.535
 GGW  C6   C48   single    1.551  0.020  1.551
 GGW  C7   O8    double    1.221  0.020  1.221
 GGW  C7   N9    single    1.339  0.020  1.339
 GGW  N9   C10   single    1.454  0.020  1.454
 GGW  C10  C11   single    1.530  0.020  1.530
 GGW  C10  C35   single    1.536  0.020  1.536
 GGW  C11  C12   single    1.528  0.020  1.528
 GGW  C12  O13   single    1.409  0.020  1.409
 GGW  C12  C14   single    1.538  0.020  1.538
 GGW  C14  C15   single    1.536  0.020  1.536
 GGW  C14  N22   single    1.448  0.020  1.448
 GGW  C15  C16   single    1.501  0.020  1.501
 GGW  C16  C17   aromatic  1.393  0.020  1.393
 GGW  C16  C21   aromatic  1.393  0.020  1.393
 GGW  C17  C18   aromatic  1.388  0.020  1.388
 GGW  C18  C19   aromatic  1.388  0.020  1.388
 GGW  C19  C20   aromatic  1.389  0.020  1.389
 GGW  C20  C21   aromatic  1.387  0.020  1.387
 GGW  N22  C23   single    1.344  0.020  1.344
 GGW  C23  O24   double    1.221  0.020  1.221
 GGW  C23  C25   single    1.528  0.020  1.528
 GGW  C25  N26   single    1.441  0.020  1.441
 GGW  C25  C31   single    1.551  0.020  1.551
 GGW  N26  C27   single    1.348  0.020  1.348
 GGW  C27  O28   double    1.214  0.020  1.214
 GGW  C27  O29   single    1.336  0.020  1.336
 GGW  O29  C30   single    1.422  0.020  1.422
 GGW  C31  C32   single    1.528  0.020  1.528
 GGW  C31  C33   single    1.530  0.020  1.530
 GGW  C31  C34   single    1.530  0.020  1.530
 GGW  C35  C36   single    1.501  0.020  1.501
 GGW  C36  C37   aromatic  1.391  0.020  1.391
 GGW  C36  C41   aromatic  1.393  0.020  1.393
 GGW  C37  C38   aromatic  1.386  0.020  1.386
 GGW  C38  C39   aromatic  1.394  0.020  1.394
 GGW  C39  C40   aromatic  1.396  0.020  1.396
 GGW  C39  C42   single    1.479  0.020  1.479
 GGW  C40  C41   aromatic  1.384  0.020  1.384
 GGW  C42  C43   aromatic  1.397  0.020  1.397
 GGW  C42  N47   aromatic  1.333  0.020  1.333
 GGW  C43  C44   aromatic  1.384  0.020  1.384
 GGW  C44  C45   aromatic  1.386  0.020  1.386
 GGW  C45  C46   aromatic  1.387  0.020  1.387
 GGW  C46  N47   aromatic  1.325  0.020  1.325
 GGW  C48  C49   single    1.530  0.020  1.530
 GGW  C48  C50   single    1.531  0.020  1.531
 GGW  C48  C51   single    1.533  0.020  1.533
 GGW  C1   H1    single    0.970  0.020  1.090
 GGW  C1   H1A   single    0.970  0.020  1.090
 GGW  C1   H1B   single    0.970  0.020  1.090
 GGW  N5   HN5   single    0.860  0.020  1.020
 GGW  C6   H6    single    0.970  0.020  1.090
 GGW  N9   HN9   single    0.860  0.020  1.020
 GGW  C10  H10   single    0.970  0.020  1.090
 GGW  C11  H11   single    0.970  0.020  1.090
 GGW  C11  H11A  single    0.970  0.020  1.090
 GGW  C12  H12   single    0.970  0.020  1.090
 GGW  O13  HO13  single    0.850  0.020  0.980
 GGW  C14  H14   single    0.970  0.020  1.090
 GGW  C15  H15   single    0.970  0.020  1.090
 GGW  C15  H15A  single    0.970  0.020  1.090
 GGW  C17  H17   single    0.930  0.020  1.080
 GGW  C18  H18   single    0.930  0.020  1.080
 GGW  C19  H19   single    0.930  0.020  1.080
 GGW  C20  H20   single    0.930  0.020  1.080
 GGW  C21  H21   single    0.930  0.020  1.080
 GGW  N22  HN22  single    0.860  0.020  1.020
 GGW  C25  H25   single    0.970  0.020  1.090
 GGW  N26  HN26  single    0.860  0.020  1.020
 GGW  C30  H30   single    0.970  0.020  1.090
 GGW  C30  H30A  single    0.970  0.020  1.090
 GGW  C30  H30B  single    0.970  0.020  1.090
 GGW  C32  H32   single    0.970  0.020  1.090
 GGW  C32  H32A  single    0.970  0.020  1.090
 GGW  C32  H32B  single    0.970  0.020  1.090
 GGW  C33  H33   single    0.970  0.020  1.090
 GGW  C33  H33A  single    0.970  0.020  1.090
 GGW  C33  H33B  single    0.970  0.020  1.090
 GGW  C34  H34   single    0.970  0.020  1.090
 GGW  C34  H34A  single    0.970  0.020  1.090
 GGW  C34  H34B  single    0.970  0.020  1.090
 GGW  C35  H35   single    0.970  0.020  1.090
 GGW  C35  H35A  single    0.970  0.020  1.090
 GGW  C37  H37   single    0.930  0.020  1.080
 GGW  C38  H38   single    0.930  0.020  1.080
 GGW  C40  H40   single    0.930  0.020  1.080
 GGW  C41  H41   single    0.930  0.020  1.080
 GGW  C43  H43   single    0.930  0.020  1.080
 GGW  C44  H44   single    0.930  0.020  1.080
 GGW  C45  H45   single    0.930  0.020  1.080
 GGW  C46  H46   single    0.930  0.020  1.080
 GGW  C49  H49   single    0.970  0.020  1.090
 GGW  C49  H49A  single    0.970  0.020  1.090
 GGW  C49  H49B  single    0.970  0.020  1.090
 GGW  C50  H50   single    0.970  0.020  1.090
 GGW  C50  H50A  single    0.970  0.020  1.090
 GGW  C50  H50B  single    0.970  0.020  1.090
 GGW  C51  H51   single    0.970  0.020  1.090
 GGW  C51  H51A  single    0.970  0.020  1.090
 GGW  C51  H51B  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
 GGW  H1B   C1   H1A   108.89  3.000
 GGW  H1B   C1   H1    109.32  3.000
 GGW  H1A   C1   H1    109.09  3.000
 GGW  H1B   C1   O2    105.91  3.000
 GGW  H1A   C1   O2    111.73  3.000
 GGW  H1    C1   O2    111.80  3.000
 GGW  C3    O2   C1    117.40  3.000
 GGW  N5    C3   O4    124.99  3.000
 GGW  N5    C3   O2    111.65  3.000
 GGW  O4    C3   O2    123.35  3.000
 GGW  HN5   N5   C6    119.55  3.000
 GGW  HN5   N5   C3    117.88  3.000
 GGW  C6    N5   C3    122.05  3.000
 GGW  H6    C6   C48   106.08  3.000
 GGW  H6    C6   C7    108.88  3.000
 GGW  C48   C6   C7    113.44  3.000
 GGW  H6    C6   N5    108.44  3.000
 GGW  C48   C6   N5    110.92  3.000
 GGW  C7    C6   N5    108.91  3.000
 GGW  N9    C7   O8    124.39  3.000
 GGW  N9    C7   C6    114.38  3.000
 GGW  O8    C7   C6    121.21  3.000
 GGW  HN9   N9   C10   115.82  3.000
 GGW  HN9   N9   C7    117.39  3.000
 GGW  C10   N9   C7    125.43  3.000
 GGW  H10   C10  C35   107.55  3.000
 GGW  H10   C10  C11   108.69  3.000
 GGW  C35   C10  C11   110.75  3.000
 GGW  H10   C10  N9    104.69  3.000
 GGW  C35   C10  N9    112.81  3.000
 GGW  C11   C10  N9    112.00  3.000
 GGW  H11A  C11  H11   106.06  3.000
 GGW  H11A  C11  C12   111.06  3.000
 GGW  H11   C11  C12   107.10  3.000
 GGW  H11A  C11  C10   108.87  3.000
 GGW  H11   C11  C10   108.53  3.000
 GGW  C12   C11  C10   114.82  3.000
 GGW  H12   C12  C14   105.90  3.000
 GGW  H12   C12  O13   105.46  3.000
 GGW  C14   C12  O13   112.08  3.000
 GGW  H12   C12  C11   107.70  3.000
 GGW  C14   C12  C11   110.83  3.000
 GGW  O13   C12  C11   114.28  3.000
 GGW  HO13  O13  C12   110.85  3.000
 GGW  H14   C14  N22   106.90  3.000
 GGW  H14   C14  C15   108.64  3.000
 GGW  N22   C14  C15   110.56  3.000
 GGW  H14   C14  C12   107.22  3.000
 GGW  N22   C14  C12   111.59  3.000
 GGW  C15   C14  C12   111.71  3.000
 GGW  H15A  C15  H15   106.93  3.000
 GGW  H15A  C15  C16   110.42  3.000
 GGW  H15   C15  C16   109.82  3.000
 GGW  H15A  C15  C14   108.13  3.000
 GGW  H15   C15  C14   109.24  3.000
 GGW  C16   C15  C14   112.15  3.000
 GGW  C21   C16  C17   118.43  3.000
 GGW  C21   C16  C15   120.77  3.000
 GGW  C17   C16  C15   120.76  3.000
 GGW  H17   C17  C18   119.42  3.000
 GGW  H17   C17  C16   119.72  3.000
 GGW  C18   C17  C16   120.86  3.000
 GGW  H18   C18  C19   119.98  3.000
 GGW  H18   C18  C17   119.83  3.000
 GGW  C19   C18  C17   120.18  3.000
 GGW  H19   C19  C20   120.27  3.000
 GGW  H19   C19  C18   120.25  3.000
 GGW  C20   C19  C18   119.48  3.000
 GGW  H20   C20  C21   119.84  3.000
 GGW  H20   C20  C19   120.07  3.000
 GGW  C21   C20  C19   120.10  3.000
 GGW  H21   C21  C20   119.65  3.000
 GGW  H21   C21  C16   119.41  3.000
 GGW  C20   C21  C16   120.95  3.000
 GGW  HN22  N22  C23   118.05  3.000
 GGW  HN22  N22  C14   117.70  3.000
 GGW  C23   N22  C14   123.94  3.000
 GGW  C25   C23  O24   121.12  3.000
 GGW  C25   C23  N22   114.99  3.000
 GGW  O24   C23  N22   123.88  3.000
 GGW  H25   C25  C31   107.37  3.000
 GGW  H25   C25  N26   106.34  3.000
 GGW  C31   C25  N26   112.54  3.000
 GGW  H25   C25  C23   108.77  3.000
 GGW  C31   C25  C23   113.53  3.000
 GGW  N26   C25  C23   107.99  3.000
 GGW  HN26  N26  C27   118.32  3.000
 GGW  HN26  N26  C25   117.60  3.000
 GGW  C27   N26  C25   122.80  3.000
 GGW  O29   C27  O28   123.94  3.000
 GGW  O29   C27  N26   110.43  3.000
 GGW  O28   C27  N26   125.62  3.000
 GGW  C30   O29  C27   116.94  3.000
 GGW  H30B  C30  H30A  108.98  3.000
 GGW  H30B  C30  H30   109.18  3.000
 GGW  H30A  C30  H30   108.96  3.000
 GGW  H30B  C30  O29   105.90  3.000
 GGW  H30A  C30  O29   111.82  3.000
 GGW  H30   C30  O29   111.90  3.000
 GGW  C34   C31  C33   108.67  3.000
 GGW  C34   C31  C32   109.16  3.000
 GGW  C33   C31  C32   109.55  3.000
 GGW  C34   C31  C25   112.20  3.000
 GGW  C33   C31  C25   107.99  3.000
 GGW  C32   C31  C25   109.23  3.000
 GGW  H32B  C32  H32A  107.04  3.000
 GGW  H32B  C32  H32   107.29  3.000
 GGW  H32A  C32  H32   107.35  3.000
 GGW  H32B  C32  C31   111.66  3.000
 GGW  H32A  C32  C31   110.33  3.000
 GGW  H32   C32  C31   112.90  3.000
 GGW  H33B  C33  H33A  107.45  3.000
 GGW  H33B  C33  H33   107.73  3.000
 GGW  H33A  C33  H33   107.58  3.000
 GGW  H33B  C33  C31   112.02  3.000
 GGW  H33A  C33  C31   110.11  3.000
 GGW  H33   C33  C31   111.75  3.000
 GGW  H34B  C34  H34A  107.03  3.000
 GGW  H34B  C34  H34   108.17  3.000
 GGW  H34A  C34  H34   107.64  3.000
 GGW  H34B  C34  C31   111.84  3.000
 GGW  H34A  C34  C31   109.55  3.000
 GGW  H34   C34  C31   112.38  3.000
 GGW  H35A  C35  H35   106.76  3.000
 GGW  H35A  C35  C36   109.93  3.000
 GGW  H35   C35  C36   109.93  3.000
 GGW  H35A  C35  C10   107.05  3.000
 GGW  H35   C35  C10   109.91  3.000
 GGW  C36   C35  C10   113.04  3.000
 GGW  C41   C36  C37   117.88  3.000
 GGW  C41   C36  C35   120.91  3.000
 GGW  C37   C36  C35   121.19  3.000
 GGW  H37   C37  C38   119.42  3.000
 GGW  H37   C37  C36   119.36  3.000
 GGW  C38   C37  C36   121.22  3.000
 GGW  H38   C38  C39   119.39  3.000
 GGW  H38   C38  C37   119.74  3.000
 GGW  C39   C38  C37   120.86  3.000
 GGW  C42   C39  C40   121.73  3.000
 GGW  C42   C39  C38   120.30  3.000
 GGW  C40   C39  C38   117.97  3.000
 GGW  H40   C40  C41   118.50  3.000
 GGW  H40   C40  C39   120.57  3.000
 GGW  C41   C40  C39   120.92  3.000
 GGW  H41   C41  C40   119.06  3.000
 GGW  H41   C41  C36   119.80  3.000
 GGW  C40   C41  C36   121.14  3.000
 GGW  N47   C42  C43   121.30  3.000
 GGW  N47   C42  C39   116.80  3.000
 GGW  C43   C42  C39   121.90  3.000
 GGW  H43   C43  C44   119.73  3.000
 GGW  H43   C43  C42   121.03  3.000
 GGW  C44   C43  C42   119.24  3.000
 GGW  H44   C44  C45   120.77  3.000
 GGW  H44   C44  C43   120.14  3.000
 GGW  C45   C44  C43   119.09  3.000
 GGW  H45   C45  C46   120.60  3.000
 GGW  H45   C45  C44   121.72  3.000
 GGW  C46   C45  C44   117.68  3.000
 GGW  H46   C46  N47   116.28  3.000
 GGW  H46   C46  C45   120.15  3.000
 GGW  N47   C46  C45   123.58  3.000
 GGW  C46   N47  C42   119.11  3.000
 GGW  C51   C48  C50   108.26  3.000
 GGW  C51   C48  C49   109.54  3.000
 GGW  C50   C48  C49   108.89  3.000
 GGW  C51   C48  C6    108.64  3.000
 GGW  C50   C48  C6    108.77  3.000
 GGW  C49   C48  C6    112.65  3.000
 GGW  H49B  C49  H49A  106.76  3.000
 GGW  H49B  C49  H49   108.02  3.000
 GGW  H49A  C49  H49   107.67  3.000
 GGW  H49B  C49  C48   113.04  3.000
 GGW  H49A  C49  C48   109.17  3.000
 GGW  H49   C49  C48   111.92  3.000
 GGW  H50B  C50  H50A  107.07  3.000
 GGW  H50B  C50  H50   108.25  3.000
 GGW  H50A  C50  H50   107.56  3.000
 GGW  H50B  C50  C48   112.48  3.000
 GGW  H50A  C50  C48   109.69  3.000
 GGW  H50   C50  C48   111.56  3.000
 GGW  H51B  C51  H51A  107.79  3.000
 GGW  H51B  C51  H51   107.80  3.000
 GGW  H51A  C51  H51   106.83  3.000
 GGW  H51B  C51  C48   111.41  3.000
 GGW  H51A  C51  C48   109.71  3.000
 GGW  H51   C51  C48   113.07  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
 GGW  CONST_01  C19   C18  C17  C16    0.00   0.0  0
 GGW  CONST_02  C19   C20  C21  C16    0.00   0.0  0
 GGW  CONST_03  C20   C21  C16  C17    0.00   0.0  0
 GGW  CONST_04  C20   C19  C18  C17    0.00   0.0  0
 GGW  CONST_05  C21   C16  C17  C18    0.00   0.0  0
 GGW  CONST_06  C21   C20  C19  C18    0.00   0.0  0
 GGW  CONST_07  C39   C38  C37  C36    0.00   0.0  0
 GGW  CONST_08  C39   C40  C41  C36    0.00   0.0  0
 GGW  CONST_09  C40   C41  C36  C37    0.00   0.0  0
 GGW  CONST_10  C40   C39  C38  C37    0.00   0.0  0
 GGW  CONST_11  C42   C39  C38  C37  180.00   0.0  0
 GGW  CONST_12  C41   C36  C37  C38    0.00   0.0  0
 GGW  CONST_13  C41   C40  C39  C38    0.00   0.0  0
 GGW  CONST_16  C44   C43  C42  C39  180.00   0.0  0
 GGW  CONST_17  C46   N47  C42  C39  180.00   0.0  0
 GGW  CONST_20  C42   C39  C40  C41  180.00   0.0  0
 GGW  CONST_21  C45   C44  C43  C42    0.00   0.0  0
 GGW  CONST_22  C45   C46  N47  C42    0.00   0.0  0
 GGW  CONST_23  C46   N47  C42  C43    0.00   0.0  0
 GGW  CONST_24  C46   C45  C44  C43    0.00   0.0  0
 GGW  CONST_25  N47   C42  C43  C44    0.00   0.0  0
 GGW  CONST_26  N47   C46  C45  C44    0.00   0.0  0
 GGW  CONST_27  C18   C17  C16  C15  180.00   0.0  0
 GGW  CONST_28  C20   C21  C16  C15  180.00   0.0  0
 GGW  CONST_29  C38   C37  C36  C35  180.00   0.0  0
 GGW  CONST_30  C40   C41  C36  C35  180.00   0.0  0
 GGW  CONST_31  H18   C18  C17  C16  180.00   0.0  0
 GGW  CONST_32  H20   C20  C21  C16  180.00   0.0  0
 GGW  CONST_33  H21   C21  C16  C17  180.00   0.0  0
 GGW  CONST_34  H19   C19  C18  C17  180.00   0.0  0
 GGW  CONST_35  H17   C17  C18  C19  180.00   0.0  0
 GGW  CONST_36  H38   C38  C37  C36  180.00   0.0  0
 GGW  CONST_37  H40   C40  C41  C36  180.00   0.0  0
 GGW  CONST_38  H41   C41  C36  C37  180.00   0.0  0
 GGW  CONST_39  H37   C37  C38  C39  180.00   0.0  0
 GGW  CONST_40  H43   C43  C42  C39    0.00   0.0  0
 GGW  CONST_41  H44   C44  C43  C42  180.00   0.0  0
 GGW  CONST_42  H46   C46  N47  C42  180.00   0.0  0
 GGW  CONST_43  H45   C45  C44  C43  180.00   0.0  0
 GGW  CONST_44  C10   N9   C7   C6   180.00   0.0  0
 GGW  CONST_45  C10   N9   C7   O8     0.00   0.0  0
 GGW  CONST_46  O24   C23  N22  C14    0.00   0.0  0
 GGW  CONST_47  C25   C23  N22  C14  180.00   0.0  0
 GGW  CONST_48  HN9   N9   C7   C6     0.00   0.0  0
 GGW  CONST_49  HN22  N22  C23  O24  180.00   0.0  0
 GGW  Var_01    C37   C36  C35  C10  117.50  30.0  2
 GGW  Var_02    C17   C16  C15  C14   94.36  30.0  2
 GGW  Var_03    O4    C3   O2   C1    -3.49  30.0  3
 GGW  Var_04    C6    N5   C3   O2   177.31  30.0  2
 GGW  Var_05    O28   C27  N26  C25   -5.88  30.0  2
 GGW  Var_06    H1    C1   O2   C3   -60.14  30.0  3
 GGW  Var_07    H49   C49  C48  C6    61.32  30.0  3
 GGW  Var_08    H50   C50  C48  C6    52.89  30.0  3
 GGW  Var_09    H51   C51  C48  C6    66.59  30.0  3
 GGW  Var_10    H32   C32  C31  C25   51.77  30.0  3
 GGW  Var_11    H33   C33  C31  C25   63.01  30.0  3
 GGW  Var_12    H34   C34  C31  C25   63.40  30.0  3
 GGW  Var_13    H30   C30  O29  C27  -59.57  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
 GGW  chir_01  C6   N5   C7   C48  positiv
 GGW  chir_02  C10  N9   C11  C35  positiv
 GGW  chir_03  C12  O13  C14  C11  positiv
 GGW  chir_04  C14  N22  C15  C12  negativ
 GGW  chir_05  C25  N26  C23  C31  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
 GGW  plan-1  C15   0.020
 GGW  plan-1  C16   0.020
 GGW  plan-1  C17   0.020
 GGW  plan-1  C18   0.020
 GGW  plan-1  C19   0.020
 GGW  plan-1  C20   0.020
 GGW  plan-1  C21   0.020
 GGW  plan-1  H17   0.020
 GGW  plan-1  H18   0.020
 GGW  plan-1  H19   0.020
 GGW  plan-1  H20   0.020
 GGW  plan-1  H21   0.020
 GGW  plan-2  N26   0.020
 GGW  plan-2  C27   0.020
 GGW  plan-2  O28   0.020
 GGW  plan-2  O29   0.020
 GGW  plan-3  C35   0.020
 GGW  plan-3  C36   0.020
 GGW  plan-3  C37   0.020
 GGW  plan-3  C38   0.020
 GGW  plan-3  C39   0.020
 GGW  plan-3  C40   0.020
 GGW  plan-3  C41   0.020
 GGW  plan-3  C42   0.020
 GGW  plan-3  H37   0.020
 GGW  plan-3  H38   0.020
 GGW  plan-3  H40   0.020
 GGW  plan-3  H41   0.020
 GGW  plan-4  C39   0.020
 GGW  plan-4  C42   0.020
 GGW  plan-4  C43   0.020
 GGW  plan-4  C44   0.020
 GGW  plan-4  C45   0.020
 GGW  plan-4  C46   0.020
 GGW  plan-4  N47   0.020
 GGW  plan-4  H43   0.020
 GGW  plan-4  H44   0.020
 GGW  plan-4  H45   0.020
 GGW  plan-4  H46   0.020
 GGW  plan-5  C6    0.020
 GGW  plan-5  C7    0.020
 GGW  plan-5  O8    0.020
 GGW  plan-5  N9    0.020
 GGW  plan-5  C10   0.020
 GGW  plan-5  HN9   0.020
 GGW  plan-6  C14   0.020
 GGW  plan-6  N22   0.020
 GGW  plan-6  C23   0.020
 GGW  plan-6  O24   0.020
 GGW  plan-6  C25   0.020
 GGW  plan-6  HN22  0.020
 GGW  plan-7  O2    0.020
 GGW  plan-7  C3    0.020
 GGW  plan-7  O4    0.020
 GGW  plan-7  N5    0.020

