# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jul  1 07:41:02 2020
#   Inital geometry file: a 209 line input string
#   Ligand name: (3S,6S,9S,15aR)-6,9-dibenzyl-3-{6,6-dihydroxy-6-[(2S)-oxiran-2-yl]hexyl}octahydro-2H-pyrido[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10(3H,12H)-tetrone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(O)(CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc4ccccc4)NC1=O)[C@@H]5CO5
#
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
 TXG  TXG  (3S,6S,9S,15aR)-6,9-dibenzyl-3-{6,6-dihydroxy-6-[(2S)-oxiran-2-yl]hexyl}octahydro-2H-pyrido[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10(3H,12H)-tetrone  ligand  89  45  .  2022-09-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_TXG
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
 TXG  O01   O  O     0  -0.493  -1.9499  -2.3281  -1.8753
 TXG  C02   C  C     0   0.583  -2.5993  -2.3010  -0.8382
 TXG  C03   C  CH1   0  -0.218  -3.7949  -1.3364  -0.7544
 TXG  C04   C  CH2   0  -0.521  -4.4818  -1.1576  -2.1096
 TXG  C05   C  CR6   0   0.154  -5.6099  -0.1714  -2.0056
 TXG  C06   C  CR16  0  -0.300  -5.4029   1.1822  -2.2591
 TXG  C07   C  CR16  0  -0.239  -6.4351   2.0996  -2.1146
 TXG  C08   C  CR16  0  -0.274  -7.6951   1.6744  -1.7151
 TXG  C09   C  CR16  0  -0.240  -7.9150   0.3261  -1.4640
 TXG  C10   C  CR16  0  -0.304  -6.8786  -0.5862  -1.6076
 TXG  N11   N  NH1   0  -0.644  -3.2091  -0.0932  -0.2968
 TXG  C12   C  C     0   0.574  -3.3904   0.4455   0.9244
 TXG  C13   C  CH1   0  -0.221  -2.3817   1.5433   1.2976
 TXG  C14   C  CH2   0  -0.542  -2.5952   2.8479   0.5169
 TXG  C15   C  CR6   0   0.149  -1.6373   3.9186   0.9608
 TXG  C16   C  CR16  0  -0.304  -1.8196   4.5649   2.1822
 TXG  C17   C  CR16  0  -0.242  -0.9249   5.5329   2.6158
 TXG  C18   C  CR16  0  -0.272   0.1695   5.8724   1.8298
 TXG  C19   C  CR16  0  -0.242   0.3575   5.2389   0.6093
 TXG  C20   C  CR16  0  -0.310  -0.5394   4.2681   0.1805
 TXG  N21   N  NH1   0  -0.631  -1.0237   1.0176   1.2593
 TXG  C22   C  C     0   0.606  -0.3035   0.7459   0.1630
 TXG  C23   C  CH1   0  -0.224   0.9372  -0.1156   0.3895
 TXG  C24   C  CH2   0  -0.417   2.1218   0.3463  -0.4446
 TXG  C25   C  CH2   0  -0.414   3.3967  -0.4248  -0.1296
 TXG  C26   C  CH2   0  -0.419   4.6025   0.1112  -0.8906
 TXG  C27   C  CH2   0  -0.412   5.9046  -0.5766  -0.4968
 TXG  C28   C  CH2   0  -0.515   7.0989   0.0012  -1.2459
 TXG  C29   C  CT    0   0.486   8.4609  -0.5551  -0.8189
 TXG  O30   O  OH1   0  -0.677   8.6919  -0.3658   0.5437
 TXG  O31   O  OH1   0  -0.683   8.5422  -1.9427  -0.9739
 TXG  C32   C  CH1   0  -0.093   9.5610   0.0910  -1.6562
 TXG  O33   O  O2    0  -0.501  10.0129   1.3637  -1.2312
 TXG  C34   C  CH2   0  -0.298  10.9150   0.2627  -1.1521
 TXG  N35   N  NH1   0  -0.634   0.5143  -1.4633   0.0433
 TXG  C36   C  C     0   0.575  -0.0090  -2.3243   0.9448
 TXG  C37   C  CH1   0  -0.277  -0.8224  -3.4634   0.3239
 TXG  C38   C  CH2   0  -0.467  -0.6961  -4.7976   1.0516
 TXG  C39   C  CH2   0  -0.468  -1.4799  -4.8888   2.3527
 TXG  C40   C  CH2   0  -0.462  -2.9117  -4.4402   2.1145
 TXG  C41   C  CH2   0  -0.335  -2.9608  -3.0401   1.5245
 TXG  N42   N  NT    0  -0.465  -2.2085  -2.9722   0.2729
 TXG  O43   O  O     0  -0.471   0.0983  -2.1697   2.1503
 TXG  O44   O  O     0  -0.503  -0.6441   1.0512  -0.9752
 TXG  O45   O  O     0  -0.471  -4.2547   0.0936   1.7069
 TXG  H031  H  HCH1  0   0.301  -4.5455  -1.6405  -0.0300
 TXG  H041  H  HCH2  0   0.256  -3.7524  -0.8285  -2.8512
 TXG  H042  H  HCH2  0   0.262  -4.8553  -2.1296  -2.4388
 TXG  H061  H  HCR6  0   0.236  -4.4262   1.5246  -2.5800
 TXG  H071  H  HCR6  0   0.250  -6.2538   3.1478  -2.3157
 TXG  H081  H  HCR6  0   0.251  -8.5008   2.3885  -1.6044
 TXG  H091  H  HCR6  0   0.251  -8.8949  -0.0168  -1.1572
 TXG  H101  H  HCR6  0   0.243  -7.0595  -1.6370  -1.4107
 TXG  H111  H  HNH1  0   0.412  -2.4789   0.3006  -0.8800
 TXG  H131  H  HCH1  0   0.300  -2.5712   1.7592   2.3488
 TXG  H142  H  HCH2  0   0.265  -2.5109   2.6893  -0.5566
 TXG  H141  H  HCH2  0   0.270  -3.6234   3.1639   0.7108
 TXG  H161  H  HCR6  0   0.247  -2.6727   4.3125   2.8024
 TXG  H171  H  HCR6  0   0.254  -1.0842   6.0247   3.5669
 TXG  H181  H  HCR6  0   0.253   0.8682   6.6276   2.1662
 TXG  H191  H  HCR6  0   0.252   1.2035   5.5010  -0.0134
 TXG  H201  H  HCR6  0   0.249  -0.3824   3.7791  -0.7726
 TXG  H211  H  HNH1  0   0.409  -0.6680   0.6828   2.1408
 TXG  H231  H  HCH1  0   0.272   1.2216  -0.1147   1.4423
 TXG  H242  H  HCH2  0   0.235   1.8841   0.2704  -1.5091
 TXG  H241  H  HCH2  0   0.235   2.2816   1.4089  -0.2383
 TXG  H252  H  HCH2  0   0.213   3.5941  -0.3654   0.9461
 TXG  H251  H  HCH2  0   0.221   3.2589  -1.4856  -0.3583
 TXG  H262  H  HCH2  0   0.212   4.4382   0.0008  -1.9677
 TXG  H261  H  HCH2  0   0.210   4.6959   1.1870  -0.7060
 TXG  H271  H  HCH2  0   0.217   6.0523  -0.4631   0.5804
 TXG  H272  H  HCH2  0   0.217   5.8192  -1.6503  -0.6869
 TXG  H281  H  HCH2  0   0.230   6.9746  -0.1590  -2.3230
 TXG  H282  H  HCH2  0   0.232   7.1168   1.0890  -1.1151
 TXG  H301  H  HOH1  0   0.464   8.7193   0.5805   0.7254
 TXG  H311  H  HOH1  0   0.483   8.1069  -2.2004  -1.7929
 TXG  H321  H  HCH1  0   0.305   9.4196  -0.0064  -2.7335
 TXG  H341  H  HCH2  0   0.276  11.1723  -0.0674  -0.1508
 TXG  H342  H  HCH2  0   0.270  11.7427   0.2835  -1.8547
 TXG  H351  H  HNH1  0   0.423   0.3182  -1.6302  -0.9338
 TXG  H371  H  HCH1  0   0.327  -0.4904  -3.6207  -0.7008
 TXG  H382  H  HCH2  0   0.261  -1.0610  -5.5686   0.3677
 TXG  H381  H  HCH2  0   0.273   0.3637  -5.0053   1.2114
 TXG  H392  H  HCH2  0   0.246  -1.4599  -5.9180   2.7160
 TXG  H391  H  HCH2  0   0.247  -1.0206  -4.2700   3.1240
 TXG  H401  H  HCH2  0   0.243  -3.4146  -5.1332   1.4333
 TXG  H402  H  HCH2  0   0.254  -3.4825  -4.4367   3.0450
 TXG  H412  H  HCH2  0   0.282  -3.9963  -2.7739   1.3430
 TXG  H411  H  HCH2  0   0.262  -2.5655  -2.3197   2.2452

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
 TXG  C09  C10   aromatic  1.388  0.020  1.388
 TXG  C09  C08   aromatic  1.389  0.020  1.389
 TXG  C10  C05   aromatic  1.393  0.020  1.393
 TXG  C08  C07   aromatic  1.389  0.020  1.389
 TXG  O01  C02   double    1.224  0.020  1.224
 TXG  C05  C04   single    1.502  0.020  1.502
 TXG  C05  C06   aromatic  1.393  0.020  1.393
 TXG  C04  C03   single    1.530  0.020  1.530
 TXG  C17  C18   aromatic  1.390  0.020  1.390
 TXG  C17  C16   aromatic  1.388  0.020  1.388
 TXG  C02  C03   single    1.538  0.020  1.538
 TXG  C02  N42   single    1.356  0.020  1.356
 TXG  C18  C19   aromatic  1.388  0.020  1.388
 TXG  C07  C06   aromatic  1.389  0.020  1.389
 TXG  C03  N11   single    1.449  0.020  1.449
 TXG  C41  N42   single    1.462  0.020  1.462
 TXG  C41  C40   single    1.520  0.020  1.520
 TXG  N42  C37   single    1.472  0.020  1.472
 TXG  C40  C39   single    1.519  0.020  1.519
 TXG  C16  C15   aromatic  1.394  0.020  1.394
 TXG  O45  C12   double    1.218  0.020  1.218
 TXG  C19  C20   aromatic  1.390  0.020  1.390
 TXG  N11  C12   single    1.347  0.020  1.347
 TXG  C12  C13   single    1.537  0.020  1.537
 TXG  C37  C38   single    1.525  0.020  1.525
 TXG  C37  C36   single    1.531  0.020  1.531
 TXG  C15  C20   aromatic  1.392  0.020  1.392
 TXG  C15  C14   single    1.504  0.020  1.504
 TXG  C39  C38   single    1.522  0.020  1.522
 TXG  O43  C36   double    1.220  0.020  1.220
 TXG  C36  N35   single    1.352  0.020  1.352
 TXG  C14  C13   single    1.535  0.020  1.535
 TXG  C13  N21   single    1.457  0.020  1.457
 TXG  N21  C22   single    1.340  0.020  1.340
 TXG  N35  C23   single    1.454  0.020  1.454
 TXG  C22  O44   double    1.227  0.020  1.227
 TXG  C22  C23   single    1.527  0.020  1.527
 TXG  C23  C24   single    1.521  0.020  1.521
 TXG  C24  C25   single    1.523  0.020  1.523
 TXG  C25  C26   single    1.523  0.020  1.523
 TXG  C26  C27   single    1.524  0.020  1.524
 TXG  C27  C28   single    1.524  0.020  1.524
 TXG  C28  C29   single    1.532  0.020  1.532
 TXG  C29  O30   single    1.395  0.020  1.395
 TXG  C29  O31   single    1.399  0.020  1.399
 TXG  C29  C32   single    1.526  0.020  1.526
 TXG  C34  O33   single    1.426  0.020  1.426
 TXG  C34  C32   single    1.455  0.020  1.455
 TXG  O33  C32   single    1.416  0.020  1.416
 TXG  C03  H031  single    0.970  0.020  1.090
 TXG  C04  H041  single    0.970  0.020  1.090
 TXG  C04  H042  single    0.970  0.020  1.090
 TXG  C06  H061  single    0.930  0.020  1.080
 TXG  C07  H071  single    0.930  0.020  1.080
 TXG  C08  H081  single    0.930  0.020  1.080
 TXG  C09  H091  single    0.930  0.020  1.080
 TXG  C10  H101  single    0.930  0.020  1.080
 TXG  N11  H111  single    0.860  0.020  1.020
 TXG  C13  H131  single    0.970  0.020  1.090
 TXG  C14  H142  single    0.970  0.020  1.090
 TXG  C14  H141  single    0.970  0.020  1.090
 TXG  C16  H161  single    0.930  0.020  1.080
 TXG  C17  H171  single    0.930  0.020  1.080
 TXG  C18  H181  single    0.930  0.020  1.080
 TXG  C19  H191  single    0.930  0.020  1.080
 TXG  C20  H201  single    0.930  0.020  1.080
 TXG  N21  H211  single    0.860  0.020  1.020
 TXG  C23  H231  single    0.970  0.020  1.090
 TXG  C24  H242  single    0.970  0.020  1.090
 TXG  C24  H241  single    0.970  0.020  1.090
 TXG  C25  H252  single    0.970  0.020  1.090
 TXG  C25  H251  single    0.970  0.020  1.090
 TXG  C26  H262  single    0.970  0.020  1.090
 TXG  C26  H261  single    0.970  0.020  1.090
 TXG  C27  H271  single    0.970  0.020  1.090
 TXG  C27  H272  single    0.970  0.020  1.090
 TXG  C28  H281  single    0.970  0.020  1.090
 TXG  C28  H282  single    0.970  0.020  1.090
 TXG  O30  H301  single    0.850  0.020  0.980
 TXG  O31  H311  single    0.850  0.020  0.980
 TXG  C32  H321  single    0.970  0.020  1.090
 TXG  C34  H341  single    0.970  0.020  1.090
 TXG  C34  H342  single    0.970  0.020  1.090
 TXG  N35  H351  single    0.890  0.020  1.040
 TXG  C37  H371  single    0.970  0.020  1.090
 TXG  C38  H382  single    0.970  0.020  1.090
 TXG  C38  H381  single    0.970  0.020  1.090
 TXG  C39  H392  single    0.970  0.020  1.090
 TXG  C39  H391  single    0.970  0.020  1.090
 TXG  C40  H401  single    0.970  0.020  1.090
 TXG  C40  H402  single    0.970  0.020  1.090
 TXG  C41  H412  single    0.970  0.020  1.090
 TXG  C41  H411  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
 TXG  N42   C02  C03   119.33  3.000
 TXG  N42   C02  O01   122.04  3.000
 TXG  C03   C02  O01   118.19  3.000
 TXG  H031  C03  N11   108.00  3.000
 TXG  H031  C03  C04   108.25  3.000
 TXG  N11   C03  C04   111.17  3.000
 TXG  H031  C03  C02   113.43  3.000
 TXG  N11   C03  C02   103.95  3.000
 TXG  C04   C03  C02   111.96  3.000
 TXG  H042  C04  H041  106.99  3.000
 TXG  H042  C04  C05   110.39  3.000
 TXG  H041  C04  C05   110.56  3.000
 TXG  H042  C04  C03   108.45  3.000
 TXG  H041  C04  C03   109.71  3.000
 TXG  C05   C04  C03   110.65  3.000
 TXG  C10   C05  C06   118.48  3.000
 TXG  C06   C05  C04   120.92  3.000
 TXG  C10   C05  C04   120.55  3.000
 TXG  H061  C06  C07   119.48  3.000
 TXG  H061  C06  C05   119.68  3.000
 TXG  C07   C06  C05   120.85  3.000
 TXG  H071  C07  C08   120.12  3.000
 TXG  H071  C07  C06   119.73  3.000
 TXG  C08   C07  C06   120.15  3.000
 TXG  H081  C08  C09   120.28  3.000
 TXG  H081  C08  C07   120.19  3.000
 TXG  C09   C08  C07   119.53  3.000
 TXG  H091  C09  C10   119.80  3.000
 TXG  H091  C09  C08   120.13  3.000
 TXG  C10   C09  C08   120.07  3.000
 TXG  H101  C10  C09   119.58  3.000
 TXG  H101  C10  C05   119.50  3.000
 TXG  C09   C10  C05   120.92  3.000
 TXG  H111  N11  C12   117.58  3.000
 TXG  H111  N11  C03   116.28  3.000
 TXG  C12   N11  C03   125.12  3.000
 TXG  O45   C12  C13   121.07  3.000
 TXG  C13   C12  N11   114.68  3.000
 TXG  O45   C12  N11   124.23  3.000
 TXG  H131  C13  N21   105.00  3.000
 TXG  H131  C13  C14   107.34  3.000
 TXG  N21   C13  C14   115.02  3.000
 TXG  H131  C13  C12   105.17  3.000
 TXG  N21   C13  C12   110.35  3.000
 TXG  C14   C13  C12   113.10  3.000
 TXG  H141  C14  H142  106.85  3.000
 TXG  H141  C14  C15   109.94  3.000
 TXG  H142  C14  C15   110.22  3.000
 TXG  H141  C14  C13   106.63  3.000
 TXG  H142  C14  C13   111.53  3.000
 TXG  C15   C14  C13   111.50  3.000
 TXG  C20   C15  C16   118.56  3.000
 TXG  C20   C15  C14   121.06  3.000
 TXG  C16   C15  C14   120.37  3.000
 TXG  H161  C16  C17   119.40  3.000
 TXG  H161  C16  C15   119.74  3.000
 TXG  C17   C16  C15   120.86  3.000
 TXG  H171  C17  C18   120.12  3.000
 TXG  H171  C17  C16   119.77  3.000
 TXG  C18   C17  C16   120.10  3.000
 TXG  H181  C18  C19   120.29  3.000
 TXG  H181  C18  C17   120.20  3.000
 TXG  C19   C18  C17   119.51  3.000
 TXG  H191  C19  C20   119.74  3.000
 TXG  H191  C19  C18   120.07  3.000
 TXG  C20   C19  C18   120.19  3.000
 TXG  H201  C20  C19   119.58  3.000
 TXG  H201  C20  C15   119.65  3.000
 TXG  C19   C20  C15   120.78  3.000
 TXG  H211  N21  C22   117.30  3.000
 TXG  H211  N21  C13   115.21  3.000
 TXG  C22   N21  C13   126.58  3.000
 TXG  O44   C22  C23   120.24  3.000
 TXG  C23   C22  N21   115.45  3.000
 TXG  O44   C22  N21   124.03  3.000
 TXG  H231  C23  N35   107.84  3.000
 TXG  H231  C23  C24   109.03  3.000
 TXG  N35   C23  C24   112.17  3.000
 TXG  H231  C23  C22   110.77  3.000
 TXG  C24   C23  C22   112.34  3.000
 TXG  N35   C23  C22   104.55  3.000
 TXG  H241  C24  H242  106.43  3.000
 TXG  H241  C24  C25   109.29  3.000
 TXG  H242  C24  C25   110.37  3.000
 TXG  H241  C24  C23   107.78  3.000
 TXG  H242  C24  C23   110.10  3.000
 TXG  C25   C24  C23   112.64  3.000
 TXG  H251  C25  H252  106.30  3.000
 TXG  H251  C25  C26   109.67  3.000
 TXG  H252  C25  C26   109.20  3.000
 TXG  H251  C25  C24   110.02  3.000
 TXG  H252  C25  C24   109.06  3.000
 TXG  C26   C25  C24   112.41  3.000
 TXG  H261  C26  H262  106.11  3.000
 TXG  H261  C26  C27   109.07  3.000
 TXG  H262  C26  C27   109.68  3.000
 TXG  H261  C26  C25   109.20  3.000
 TXG  H262  C26  C25   109.70  3.000
 TXG  C27   C26  C25   112.85  3.000
 TXG  H272  C27  H271  106.48  3.000
 TXG  H272  C27  C28   110.37  3.000
 TXG  H271  C27  C28   109.83  3.000
 TXG  H272  C27  C26   109.35  3.000
 TXG  H271  C27  C26   108.85  3.000
 TXG  C28   C27  C26   111.81  3.000
 TXG  H282  C28  H281  105.33  3.000
 TXG  H282  C28  C29   108.22  3.000
 TXG  H281  C28  C29   108.77  3.000
 TXG  H282  C28  C27   109.30  3.000
 TXG  H281  C28  C27   109.80  3.000
 TXG  C29   C28  C27   114.97  3.000
 TXG  C32   C29  O31   108.50  3.000
 TXG  C32   C29  O30   111.05  3.000
 TXG  O31   C29  O30   103.49  3.000
 TXG  C32   C29  C28   109.52  3.000
 TXG  O31   C29  C28   112.40  3.000
 TXG  O30   C29  C28   111.73  3.000
 TXG  H301  O30  C29   108.79  3.000
 TXG  H311  O31  C29   109.49  3.000
 TXG  H321  C32  C34   118.25  3.000
 TXG  H321  C32  O33   114.71  3.000
 TXG  C34   C32  O33    59.53  3.000
 TXG  H321  C32  C29   114.24  3.000
 TXG  O33   C32  C29   116.49  3.000
 TXG  C34   C32  C29   122.05  3.000
 TXG  C34   O33  C32    61.60  3.000
 TXG  H342  C34  H341  114.97  3.000
 TXG  H342  C34  O33   115.57  3.000
 TXG  H341  C34  O33   115.86  3.000
 TXG  H342  C34  C32   119.17  3.000
 TXG  H341  C34  C32   120.29  3.000
 TXG  O33   C34  C32    58.87  3.000
 TXG  H351  N35  C36   117.68  3.000
 TXG  H351  N35  C23   116.09  3.000
 TXG  C36   N35  C23   122.95  3.000
 TXG  O43   C36  C37   122.80  3.000
 TXG  O43   C36  N35   122.96  3.000
 TXG  C37   C36  N35   114.14  3.000
 TXG  H371  C37  N42   107.63  3.000
 TXG  H371  C37  C38   107.30  3.000
 TXG  N42   C37  C38   112.74  3.000
 TXG  H371  C37  C36   109.10  3.000
 TXG  C38   C37  C36   114.42  3.000
 TXG  N42   C37  C36   105.44  3.000
 TXG  H381  C38  H382  106.34  3.000
 TXG  H381  C38  C39   111.32  3.000
 TXG  H382  C38  C39   108.71  3.000
 TXG  H381  C38  C37   108.46  3.000
 TXG  H382  C38  C37   106.90  3.000
 TXG  C39   C38  C37   114.69  3.000
 TXG  H391  C39  H392  106.97  3.000
 TXG  H391  C39  C40   109.90  3.000
 TXG  H392  C39  C40   110.36  3.000
 TXG  H391  C39  C38   110.72  3.000
 TXG  H392  C39  C38   109.37  3.000
 TXG  C40   C39  C38   109.49  3.000
 TXG  H402  C40  H401  107.01  3.000
 TXG  H402  C40  C41   108.12  3.000
 TXG  H401  C40  C41   109.08  3.000
 TXG  H402  C40  C39   111.10  3.000
 TXG  H401  C40  C39   110.10  3.000
 TXG  C41   C40  C39   111.30  3.000
 TXG  H411  C41  H412  107.09  3.000
 TXG  H411  C41  N42   110.35  3.000
 TXG  H412  C41  N42   109.67  3.000
 TXG  H411  C41  C40   109.84  3.000
 TXG  H412  C41  C40   108.78  3.000
 TXG  N42   C41  C40   111.01  3.000
 TXG  C41   N42  C37   116.08  3.000
 TXG  C37   N42  C02   117.72  3.000
 TXG  C41   N42  C02   125.20  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
 TXG  CONST_01  C08   C09  C10  C05     0.00   0.0  0
 TXG  CONST_02  C08   C07  C06  C05     0.00   0.0  0
 TXG  CONST_03  C09   C10  C05  C06     0.00   0.0  0
 TXG  CONST_04  C09   C08  C07  C06     0.00   0.0  0
 TXG  CONST_05  C10   C09  C08  C07     0.00   0.0  0
 TXG  CONST_06  C10   C05  C06  C07     0.00   0.0  0
 TXG  CONST_07  C18   C17  C16  C15     0.00   0.0  0
 TXG  CONST_08  C18   C19  C20  C15     0.00   0.0  0
 TXG  CONST_09  C19   C18  C17  C16     0.00   0.0  0
 TXG  CONST_10  C19   C20  C15  C16     0.00   0.0  0
 TXG  CONST_11  C20   C19  C18  C17     0.00   0.0  0
 TXG  CONST_12  C20   C15  C16  C17     0.00   0.0  0
 TXG  CONST_13  C41   N42  C02  C03     0.00   0.0  0
 TXG  CONST_16  C23   C22  N21  C13   180.00   0.0  0
 TXG  CONST_18  C09   C10  C05  C04   180.00   0.0  0
 TXG  CONST_19  C07   C06  C05  C04   180.00   0.0  0
 TXG  CONST_20  C17   C16  C15  C14   180.00   0.0  0
 TXG  CONST_21  C19   C20  C15  C14   180.00   0.0  0
 TXG  CONST_22  C41   N42  C02  O01   180.00   0.0  0
 TXG  CONST_24  O45   C12  N11  C03     0.00   0.0  0
 TXG  CONST_25  O44   C22  N21  C13     0.00   0.0  0
 TXG  CONST_27  H091  C09  C10  C05   180.00   0.0  0
 TXG  CONST_28  H071  C07  C06  C05   180.00   0.0  0
 TXG  CONST_29  H101  C10  C05  C06   180.00   0.0  0
 TXG  CONST_30  H081  C08  C07  C06   180.00   0.0  0
 TXG  CONST_31  H061  C06  C07  C08   180.00   0.0  0
 TXG  CONST_32  H171  C17  C16  C15   180.00   0.0  0
 TXG  CONST_33  H191  C19  C20  C15   180.00   0.0  0
 TXG  CONST_34  H181  C18  C17  C16   180.00   0.0  0
 TXG  CONST_35  H201  C20  C15  C16   180.00   0.0  0
 TXG  CONST_36  H161  C16  C17  C18   180.00   0.0  0
 TXG  CONST_37  H111  N11  C12  C13     0.00   0.0  0
 TXG  CONST_38  H211  N21  C22  C23     0.00   0.0  0
 TXG  CONST_39  H351  N35  C36  C37     0.00   0.0  0
 TXG  Var_01    C40   C41  N42  C02   139.12  30.0  3
 TXG  Var_02    C40   C39  C38  C37    49.99  30.0  1
 TXG  Var_03    C41   C40  C39  C38   -55.96  30.0  1
 TXG  Var_04    N42   C41  C40  C39    57.51  30.0  1
 TXG  Var_05    C10   C05  C04  C03   -85.86  30.0  3
 TXG  Var_06    C16   C15  C14  C13   -74.20  30.0  3
 TXG  Var_07    O33   C34  C32  C29  -104.01  30.0  1
 TXG  Var_08    H341  C34  O33  C32  -111.23  30.0  1
 TXG  Var_09    C34   C32  C29  C28   151.76  30.0  3
 TXG  Var_10    C26   C25  C24  C23  -175.68  30.0  3
 TXG  Var_11    C32   C29  C28  C27   179.26  30.0  3
 TXG  Var_12    C27   C26  C25  C24   175.22  30.0  3
 TXG  Var_13    C28   C27  C26  C25  -178.57  30.0  3
 TXG  Var_14    C29   C28  C27  C26   175.02  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
 TXG  chir_01  C03  C04  C02  N11  negativ
 TXG  chir_02  C13  N21  C12  C14  positiv
 TXG  chir_03  C23  N35  C22  C24  positiv
 TXG  chir_05  C37  N42  C38  C36  positiv
 TXG  chir_06  C32  C29  C34  O33  both

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
 TXG  plan-1  C04   0.020
 TXG  plan-1  C05   0.020
 TXG  plan-1  C06   0.020
 TXG  plan-1  C07   0.020
 TXG  plan-1  C08   0.020
 TXG  plan-1  C09   0.020
 TXG  plan-1  C10   0.020
 TXG  plan-1  H061  0.020
 TXG  plan-1  H071  0.020
 TXG  plan-1  H081  0.020
 TXG  plan-1  H091  0.020
 TXG  plan-1  H101  0.020
 TXG  plan-2  C14   0.020
 TXG  plan-2  C15   0.020
 TXG  plan-2  C16   0.020
 TXG  plan-2  C17   0.020
 TXG  plan-2  C18   0.020
 TXG  plan-2  C19   0.020
 TXG  plan-2  C20   0.020
 TXG  plan-2  H161  0.020
 TXG  plan-2  H171  0.020
 TXG  plan-2  H181  0.020
 TXG  plan-2  H191  0.020
 TXG  plan-2  H201  0.020
 TXG  plan-3  C13   0.020
 TXG  plan-3  N21   0.020
 TXG  plan-3  C22   0.020
 TXG  plan-3  C23   0.020
 TXG  plan-3  O44   0.020
 TXG  plan-3  H211  0.020
 TXG  plan-4  C23   0.020
 TXG  plan-4  N35   0.020
 TXG  plan-4  C36   0.020
 TXG  plan-4  C37   0.020
 TXG  plan-4  O43   0.020
 TXG  plan-4  H351  0.020
 TXG  plan-5  O01   0.020
 TXG  plan-5  C02   0.020
 TXG  plan-5  C03   0.020
 TXG  plan-5  C37   0.020
 TXG  plan-5  C41   0.020
 TXG  plan-5  N42   0.020
 TXG  plan-6  C03   0.020
 TXG  plan-6  N11   0.020
 TXG  plan-6  C12   0.020
 TXG  plan-6  C13   0.020
 TXG  plan-6  O45   0.020
 TXG  plan-6  H111  0.020

