# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 01:32:57 2020
#   Inital geometry file: a 179 line input string
#   Ligand name: 3-methyl-1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-6-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-4,5-dihydropyrazolo[3,4-c]pyridin-7-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1nn(c2cccc(c2)C3=NNC(=O)N3)c4C(=O)N(CCc14)c5ccc(cc5)c6ccccc6CN7CCCC7
#
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
 LGM  LGM  3-methyl-1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-6-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-4,5-dihydropyrazolo[3,4-c]pyridin-7-one  ligand  72  41  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LGM
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
 LGM  C1    C  CR16  0  -0.259  -6.2688  -4.4404  -0.1529
 LGM  C2    C  CR16  0  -0.252  -7.5459  -3.9097  -0.2434
 LGM  C3    C  CR16  0  -0.246   4.2021  -1.2063  -2.1945
 LGM  C4    C  CR16  0  -0.289  -5.1705  -3.5932  -0.2134
 LGM  C5    C  CR16  0  -0.285  -3.2400  -1.2978   0.6382
 LGM  C6    C  CR16  0  -0.301  -3.8334  -0.6098  -1.5750
 LGM  C7    C  CR16  0  -0.296   5.2892  -1.5098  -1.3877
 LGM  C8    C  CR16  0  -0.311  -7.7100  -2.5374  -0.3823
 LGM  C9    C  CR16  0  -0.263   3.3766  -0.1367  -1.8944
 LGM  C10   C  CR16  0  -0.261  -2.1395  -0.4586   0.6114
 LGM  C11   C  CR16  0  -0.266  -2.7245   0.2202  -1.6161
 LGM  C12   C  CR16  0  -0.327   4.7197   0.3318   0.0544
 LGM  C13   C  CR6   0   0.090  -4.1191  -1.3614  -0.4399
 LGM  C14   C  CR6   0   0.044  -5.3265  -2.2179  -0.3703
 LGM  C15   C  CR6   0   0.053   5.5560  -0.7378  -0.2607
 LGM  C16   C  CR5   0  -0.143   1.1773   3.1353  -0.1046
 LGM  C17   C  CR6   0   0.092  -6.6191  -1.6777  -0.4483
 LGM  C18   C  CR6   0   0.369   3.6400   0.6220  -0.7603
 LGM  C19   C  CR6   0   0.308  -1.8841   0.3152  -0.5137
 LGM  C20   C  CR5   0   0.286   1.4738   1.8347  -0.4214
 LGM  C21   C  CR5   0   0.236   2.4250   3.7632   0.0649
 LGM  C22   C  CR5   0   0.489   6.6987  -1.0210   0.6012
 LGM  C23   C  C     0   0.529   0.4744   0.7579  -0.4754
 LGM  C24   C  CR5   0   0.616   8.4604  -2.0648   1.4875
 LGM  C25   C  CH2   0  -0.517  -0.2343   3.5791   0.0284
 LGM  C26   C  CH2   0  -0.459  -5.1297   2.4003   1.4251
 LGM  C27   C  CH2   0  -0.459  -5.5626   1.3947   2.5151
 LGM  C28   C  CH2   0  -0.314  -1.0940   2.6420  -0.8074
 LGM  C29   C  CH2   0  -0.257  -5.8682   1.9396   0.1673
 LGM  C30   C  CH2   0  -0.258  -6.4882   0.4146   1.7874
 LGM  C31   C  CH3   0  -0.741   2.6942   5.1824   0.4215
 LGM  C32   C  CH2   0  -0.360  -6.8437  -0.1873  -0.5620
 LGM  N33   N  N     0  -0.282   3.4006   2.8977  -0.1516
 LGM  N34   N  N     0  -0.271   7.1219  -0.2336   1.5345
 LGM  N35   N  NR5   0  -0.473   2.8265   1.7300  -0.4388
 LGM  N36   N  NR15  0  -0.733   7.4744  -2.1425   0.5287
 LGM  N37   N  NR15  0  -0.504   8.1854  -0.8687   2.0735
 LGM  N38   N  NT    0  -0.596  -0.8006   1.2310  -0.5237
 LGM  N39   N  NR5   0  -0.402  -6.0751   0.5334   0.4107
 LGM  O41   O  O     0  -0.503   9.3459  -2.8635   1.7367
 LGM  H1    H  HCR6  0   0.254  -6.1242  -5.5068  -0.0379
 LGM  H2    H  HCR6  0   0.254  -8.4119  -4.5570  -0.1950
 LGM  H3    H  HCR6  0   0.275   4.0090  -1.8003  -3.0771
 LGM  H4    H  HCR6  0   0.248  -4.1706  -4.0058  -0.1499
 LGM  H5    H  HCR6  0   0.243  -3.4463  -1.8757   1.5304
 LGM  H6    H  HCR6  0   0.251  -4.4893  -0.6601  -2.4354
 LGM  H7    H  HCR6  0   0.258   5.9249  -2.3413  -1.6631
 LGM  H8    H  HCR6  0   0.247  -8.7106  -2.1226  -0.4276
 LGM  H9    H  HCR6  0   0.281   2.5517   0.1122  -2.5474
 LGM  H10   H  HCR6  0   0.257  -1.4933  -0.3874   1.4765
 LGM  H11   H  HCR6  0   0.259  -2.5189   0.7999  -2.5077
 LGM  H12   H  HCR6  0   0.275   4.9055   0.9295   0.9366
 LGM  H25   H  HCH2  0   0.263  -0.5479   3.5623   1.0766
 LGM  H25A  H  HCH2  0   0.268  -0.3747   4.6004  -0.3291
 LGM  H26   H  HCH2  0   0.226  -5.3723   3.4311   1.6823
 LGM  H26A  H  HCH2  0   0.229  -4.0519   2.3456   1.2666
 LGM  H27   H  HCH2  0   0.231  -4.6943   0.8720   2.9161
 LGM  H27A  H  HCH2  0   0.227  -6.0686   1.8756   3.3519
 LGM  H28   H  HCH2  0   0.268  -2.1490   2.8031  -0.5950
 LGM  H28A  H  HCH2  0   0.258  -0.9357   2.8509  -1.8695
 LGM  H29   H  HCH2  0   0.184  -6.8164   2.4936   0.0520
 LGM  H29A  H  HCH2  0   0.223  -5.2876   2.0889  -0.7463
 LGM  H30   H  HCH2  0   0.226  -6.3832  -0.6129   2.1431
 LGM  H30A  H  HCH2  0   0.184  -7.5456   0.7021   1.9292
 LGM  H31   H  HCH3  0   0.252   2.2534   5.4331   1.3871
 LGM  H31A  H  HCH3  0   0.255   3.7640   5.3747   0.4765
 LGM  H31B  H  HCH3  0   0.252   2.2635   5.8613  -0.3158
 LGM  H32   H  HCH2  0   0.247  -6.5384   0.1558  -1.5557
 LGM  H32A  H  HCH2  0   0.215  -7.9258   0.0193  -0.4918
 LGM  HN36  H  HNR5  0   0.435   7.3496  -2.9377  -0.0776
 LGM  HN37  H  HNR5  0   0.431   8.7024  -0.4445   2.8266
 LGM  O40   O  O     0  -0.459   0.7579  -0.4263  -0.4178

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
 LGM  C1   C2    aromatic  1.386  0.020  1.386
 LGM  C1   C4    aromatic  1.388  0.020  1.388
 LGM  C2   C8    aromatic  1.389  0.020  1.389
 LGM  C3   C7    aromatic  1.387  0.020  1.387
 LGM  C3   C9    aromatic  1.384  0.020  1.384
 LGM  C4   C14   aromatic  1.393  0.020  1.393
 LGM  C5   C10   aromatic  1.384  0.020  1.384
 LGM  C5   C13   aromatic  1.393  0.020  1.393
 LGM  C6   C11   aromatic  1.386  0.020  1.386
 LGM  C6   C13   aromatic  1.391  0.020  1.391
 LGM  C7   C15   aromatic  1.392  0.020  1.392
 LGM  C8   C17   aromatic  1.391  0.020  1.391
 LGM  C9   C18   aromatic  1.390  0.020  1.390
 LGM  C10  C19   aromatic  1.389  0.020  1.389
 LGM  C11  C19   aromatic  1.389  0.020  1.389
 LGM  C12  C15   aromatic  1.394  0.020  1.394
 LGM  C12  C18   aromatic  1.383  0.020  1.383
 LGM  C13  C14   single    1.482  0.020  1.482
 LGM  C14  C17   aromatic  1.403  0.020  1.403
 LGM  C15  C22   single    1.459  0.020  1.459
 LGM  C16  C20   aromatic  1.371  0.020  1.371
 LGM  C16  C21   aromatic  1.407  0.020  1.407
 LGM  C16  C25   single    1.486  0.020  1.486
 LGM  C17  C32   single    1.511  0.020  1.511
 LGM  C18  N35   single    1.412  0.020  1.412
 LGM  C19  N38   single    1.419  0.020  1.419
 LGM  C20  C23   single    1.470  0.020  1.470
 LGM  C20  N35   aromatic  1.357  0.020  1.357
 LGM  C21  C31   single    1.488  0.020  1.488
 LGM  C21  N33   aromatic  1.322  0.020  1.322
 LGM  C22  N34   double    1.292  0.020  1.292
 LGM  C22  N36   single    1.366  0.020  1.366
 LGM  C23  N38   single    1.361  0.020  1.361
 LGM  C23  O40   double    1.219  0.020  1.219
 LGM  C24  N36   single    1.378  0.020  1.378
 LGM  C24  N37   single    1.360  0.020  1.360
 LGM  C24  O41   double    1.218  0.020  1.218
 LGM  C25  C28   single    1.522  0.020  1.522
 LGM  C26  C27   single    1.545  0.020  1.545
 LGM  C26  C29   single    1.530  0.020  1.530
 LGM  C27  C30   single    1.532  0.020  1.532
 LGM  C28  N38   single    1.469  0.020  1.469
 LGM  C29  N39   single    1.442  0.020  1.442
 LGM  C30  N39   single    1.442  0.020  1.442
 LGM  C32  N39   single    1.434  0.020  1.434
 LGM  N33  N35   aromatic  1.332  0.020  1.332
 LGM  N34  N37   single    1.351  0.020  1.351
 LGM  C1   H1    single    0.930  0.020  1.080
 LGM  C2   H2    single    0.930  0.020  1.080
 LGM  C3   H3    single    0.930  0.020  1.080
 LGM  C4   H4    single    0.930  0.020  1.080
 LGM  C5   H5    single    0.930  0.020  1.080
 LGM  C6   H6    single    0.930  0.020  1.080
 LGM  C7   H7    single    0.930  0.020  1.080
 LGM  C8   H8    single    0.930  0.020  1.080
 LGM  C9   H9    single    0.930  0.020  1.080
 LGM  C10  H10   single    0.930  0.020  1.080
 LGM  C11  H11   single    0.930  0.020  1.080
 LGM  C12  H12   single    0.930  0.020  1.080
 LGM  C25  H25   single    0.970  0.020  1.090
 LGM  C25  H25A  single    0.970  0.020  1.090
 LGM  C26  H26   single    0.970  0.020  1.090
 LGM  C26  H26A  single    0.970  0.020  1.090
 LGM  C27  H27   single    0.970  0.020  1.090
 LGM  C27  H27A  single    0.970  0.020  1.090
 LGM  C28  H28   single    0.970  0.020  1.090
 LGM  C28  H28A  single    0.970  0.020  1.090
 LGM  C29  H29   single    0.970  0.020  1.090
 LGM  C29  H29A  single    0.970  0.020  1.090
 LGM  C30  H30   single    0.970  0.020  1.090
 LGM  C30  H30A  single    0.970  0.020  1.090
 LGM  C31  H31   single    0.970  0.020  1.090
 LGM  C31  H31A  single    0.970  0.020  1.090
 LGM  C31  H31B  single    0.970  0.020  1.090
 LGM  C32  H32   single    0.970  0.020  1.090
 LGM  C32  H32A  single    0.970  0.020  1.090
 LGM  N36  HN36  single    0.860  0.020  1.020
 LGM  N37  HN37  single    0.860  0.020  1.020

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
 LGM  H1    C1   C4    120.01  3.000
 LGM  H1    C1   C2    120.48  3.000
 LGM  C4    C1   C2    119.50  3.000
 LGM  H2    C2   C8    120.06  3.000
 LGM  H2    C2   C1    120.36  3.000
 LGM  C8    C2   C1    119.58  3.000
 LGM  H3    C3   C9    119.67  3.000
 LGM  H3    C3   C7    119.63  3.000
 LGM  C9    C3   C7    120.68  3.000
 LGM  H4    C4   C14   119.07  3.000
 LGM  H4    C4   C1    119.67  3.000
 LGM  C14   C4   C1    121.25  3.000
 LGM  H5    C5   C13   119.56  3.000
 LGM  H5    C5   C10   119.40  3.000
 LGM  C13   C5   C10   120.97  3.000
 LGM  H6    C6   C13   119.92  3.000
 LGM  H6    C6   C11   119.27  3.000
 LGM  C13   C6   C11   120.81  3.000
 LGM  H7    C7   C15   121.31  3.000
 LGM  H7    C7   C3    118.70  3.000
 LGM  C15   C7   C3    119.98  3.000
 LGM  H8    C8   C17   119.05  3.000
 LGM  H8    C8   C2    119.42  3.000
 LGM  C17   C8   C2    121.53  3.000
 LGM  H9    C9   C18   120.78  3.000
 LGM  H9    C9   C3    120.14  3.000
 LGM  C18   C9   C3    119.07  3.000
 LGM  H10   C10  C19   120.06  3.000
 LGM  H10   C10  C5    119.95  3.000
 LGM  C19   C10  C5    119.97  3.000
 LGM  H11   C11  C19   120.11  3.000
 LGM  H11   C11  C6    119.79  3.000
 LGM  C19   C11  C6    120.10  3.000
 LGM  H12   C12  C18   119.90  3.000
 LGM  H12   C12  C15   120.35  3.000
 LGM  C18   C12  C15   119.75  3.000
 LGM  C14   C13  C6    121.19  3.000
 LGM  C14   C13  C5    120.29  3.000
 LGM  C6    C13  C5    118.52  3.000
 LGM  C17   C14  C13   121.70  3.000
 LGM  C17   C14  C4    119.31  3.000
 LGM  C13   C14  C4    118.99  3.000
 LGM  C22   C15  C12   119.04  3.000
 LGM  C22   C15  C7    121.38  3.000
 LGM  C12   C15  C7    119.58  3.000
 LGM  C25   C16  C21   134.30  3.000
 LGM  C25   C16  C20   120.63  3.000
 LGM  C21   C16  C20   105.03  3.000
 LGM  C32   C17  C14   121.38  3.000
 LGM  C32   C17  C8    119.78  3.000
 LGM  C14   C17  C8    118.82  3.000
 LGM  N35   C18  C12   118.71  3.000
 LGM  N35   C18  C9    120.35  3.000
 LGM  C12   C18  C9    120.93  3.000
 LGM  N38   C19  C11   120.03  3.000
 LGM  N38   C19  C10   120.38  3.000
 LGM  C11   C19  C10   119.56  3.000
 LGM  N35   C20  C23   128.37  3.000
 LGM  N35   C20  C16   106.96  3.000
 LGM  C23   C20  C16   123.80  3.000
 LGM  N33   C21  C31   122.02  3.000
 LGM  N33   C21  C16   110.03  3.000
 LGM  C31   C21  C16   127.95  3.000
 LGM  N36   C22  N34   110.65  3.000
 LGM  N36   C22  C15   124.95  3.000
 LGM  N34   C22  C15   124.39  3.000
 LGM  O40   C23  N38   123.87  3.000
 LGM  O40   C23  C20   123.48  3.000
 LGM  N38   C23  C20   112.55  3.000
 LGM  O41   C24  N37   129.45  3.000
 LGM  O41   C24  N36   128.73  3.000
 LGM  N37   C24  N36   101.82  3.000
 LGM  H25A  C25  H25   106.94  3.000
 LGM  H25A  C25  C28   108.89  3.000
 LGM  H25   C25  C28   110.78  3.000
 LGM  H25A  C25  C16   111.87  3.000
 LGM  H25   C25  C16   110.70  3.000
 LGM  C28   C25  C16   107.67  3.000
 LGM  H26A  C26  H26   107.56  3.000
 LGM  H26A  C26  C29   110.02  3.000
 LGM  H26   C26  C29   111.81  3.000
 LGM  H26A  C26  C27   110.29  3.000
 LGM  H26   C26  C27   112.75  3.000
 LGM  C29   C26  C27   104.41  3.000
 LGM  H27A  C27  H27   107.40  3.000
 LGM  H27A  C27  C30   111.50  3.000
 LGM  H27   C27  C30   110.44  3.000
 LGM  H27A  C27  C26   112.62  3.000
 LGM  H27   C27  C26   110.39  3.000
 LGM  C30   C27  C26   104.51  3.000
 LGM  H28A  C28  H28   107.55  3.000
 LGM  H28A  C28  N38   110.00  3.000
 LGM  H28   C28  N38   107.34  3.000
 LGM  H28A  C28  C25   109.51  3.000
 LGM  H28   C28  C25   110.45  3.000
 LGM  N38   C28  C25   111.88  3.000
 LGM  H29A  C29  H29   107.48  3.000
 LGM  H29A  C29  N39   110.52  3.000
 LGM  H29   C29  N39   112.56  3.000
 LGM  H29A  C29  C26   112.95  3.000
 LGM  H29   C29  C26   110.45  3.000
 LGM  N39   C29  C26   102.96  3.000
 LGM  H30A  C30  H30   107.16  3.000
 LGM  H30A  C30  N39   112.03  3.000
 LGM  H30   C30  N39   111.15  3.000
 LGM  H30A  C30  C27   110.53  3.000
 LGM  H30   C30  C27   112.90  3.000
 LGM  N39   C30  C27   103.16  3.000
 LGM  H31B  C31  H31A  108.19  3.000
 LGM  H31B  C31  H31   107.20  3.000
 LGM  H31A  C31  H31   108.18  3.000
 LGM  H31B  C31  C21   111.11  3.000
 LGM  H31A  C31  C21   111.01  3.000
 LGM  H31   C31  C21   111.00  3.000
 LGM  H32A  C32  H32   105.80  3.000
 LGM  H32A  C32  N39   112.84  3.000
 LGM  H32   C32  N39   107.98  3.000
 LGM  H32A  C32  C17   108.99  3.000
 LGM  H32   C32  C17   109.63  3.000
 LGM  N39   C32  C17   111.41  3.000
 LGM  N35   N33  C21   106.92  3.000
 LGM  N37   N34  C22   105.04  3.000
 LGM  N33   N35  C20   111.05  3.000
 LGM  N33   N35  C18   119.25  3.000
 LGM  C20   N35  C18   129.64  3.000
 LGM  HN36  N36  C24   123.50  3.000
 LGM  HN36  N36  C22   127.57  3.000
 LGM  C24   N36  C22   108.86  3.000
 LGM  HN37  N37  N34   120.29  3.000
 LGM  HN37  N37  C24   126.07  3.000
 LGM  N34   N37  C24   113.62  3.000
 LGM  C28   N38  C23   121.87  3.000
 LGM  C28   N38  C19   117.96  3.000
 LGM  C23   N38  C19   119.40  3.000
 LGM  C32   N39  C30   116.91  3.000
 LGM  C32   N39  C29   116.91  3.000
 LGM  C30   N39  C29   106.41  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
 LGM  CONST_01  C17   C8   C2   C1     0.00   0.0  0
 LGM  CONST_02  C13   C14  C4   C1   180.00   0.0  0
 LGM  CONST_03  C17   C14  C4   C1     0.00   0.0  0
 LGM  CONST_04  C14   C4   C1   C2     0.00   0.0  0
 LGM  CONST_05  C14   C17  C8   C2     0.00   0.0  0
 LGM  CONST_06  C12   C15  C7   C3     0.00   0.0  0
 LGM  CONST_07  C12   C18  C9   C3     0.00   0.0  0
 LGM  CONST_08  N35   C18  C9   C3   180.00   0.0  0
 LGM  CONST_09  C8    C2   C1   C4     0.00   0.0  0
 LGM  CONST_12  C8    C17  C14  C4     0.00   0.0  0
 LGM  CONST_13  C11   C19  C10  C5     0.00   0.0  0
 LGM  CONST_14  C11   C6   C13  C5     0.00   0.0  0
 LGM  CONST_16  C10   C19  C11  C6     0.00   0.0  0
 LGM  CONST_17  C10   C5   C13  C6     0.00   0.0  0
 LGM  CONST_19  C18   C9   C3   C7     0.00   0.0  0
 LGM  CONST_20  C18   C12  C15  C7     0.00   0.0  0
 LGM  CONST_21  C13   C14  C17  C8   180.00   0.0  0
 LGM  CONST_22  C15   C7   C3   C9     0.00   0.0  0
 LGM  CONST_23  C15   C12  C18  C9     0.00   0.0  0
 LGM  CONST_26  C14   C13  C5   C10  180.00   0.0  0
 LGM  CONST_27  C14   C13  C6   C11  180.00   0.0  0
 LGM  CONST_30  C19   C10  C5   C13    0.00   0.0  0
 LGM  CONST_31  C19   C11  C6   C13    0.00   0.0  0
 LGM  CONST_32  N35   C18  C12  C15  180.00   0.0  0
 LGM  CONST_33  C18   N35  C20  C16  180.00   0.0  0
 LGM  CONST_34  N33   N35  C20  C16    0.00   0.0  0
 LGM  CONST_35  N35   N33  C21  C16    0.00   0.0  0
 LGM  CONST_36  C21   N33  N35  C18  180.00   0.0  0
 LGM  CONST_37  N33   C21  C16  C20    0.00   0.0  0
 LGM  CONST_38  C21   N33  N35  C20    0.00   0.0  0
 LGM  CONST_39  N35   C20  C16  C21    0.00   0.0  0
 LGM  CONST_40  C22   C15  C7   C3   180.00   0.0  0
 LGM  CONST_41  N38   C19  C10  C5   180.00   0.0  0
 LGM  CONST_42  N38   C19  C11  C6   180.00   0.0  0
 LGM  CONST_43  C22   C15  C12  C18  180.00   0.0  0
 LGM  CONST_44  C23   C20  N35  C18    0.00   0.0  0
 LGM  CONST_45  N37   N34  C22  C15  180.00   0.0  0
 LGM  CONST_46  C24   N36  C22  C15  180.00   0.0  0
 LGM  CONST_47  C20   C23  N38  C19  180.00   0.0  0
 LGM  CONST_48  C28   N38  C23  C20    0.00   0.0  0
 LGM  CONST_49  C24   N37  N34  C22    0.00   0.0  0
 LGM  CONST_50  N37   C24  N36  C22    0.00   0.0  0
 LGM  CONST_51  N34   C22  N36  C24    0.00   0.0  0
 LGM  CONST_52  N36   C24  N37  N34    0.00   0.0  0
 LGM  CONST_53  N37   N34  C22  N36    0.00   0.0  0
 LGM  CONST_54  C32   C17  C8   C2   180.00   0.0  0
 LGM  CONST_55  C32   C17  C14  C4   180.00   0.0  0
 LGM  CONST_56  C32   C17  C14  C13    0.00   0.0  0
 LGM  CONST_57  C31   C21  C16  C20  180.00   0.0  0
 LGM  CONST_58  C31   C21  C16  C25    0.00   0.0  0
 LGM  CONST_59  N35   N33  C21  C31  180.00   0.0  0
 LGM  CONST_60  O40   C23  N38  C19    0.00   0.0  0
 LGM  CONST_61  O41   C24  N36  C22  180.00   0.0  0
 LGM  CONST_62  O40   C23  N38  C28  180.00   0.0  0
 LGM  CONST_63  O41   C24  N37  N34  180.00   0.0  0
 LGM  CONST_64  H8    C8   C2   C1   180.00   0.0  0
 LGM  CONST_65  H4    C4   C1   C2   180.00   0.0  0
 LGM  CONST_66  H2    C2   C1   C4   180.00   0.0  0
 LGM  CONST_67  H6    C6   C13  C5   180.00   0.0  0
 LGM  CONST_68  H5    C5   C13  C6   180.00   0.0  0
 LGM  CONST_69  H9    C9   C3   C7   180.00   0.0  0
 LGM  CONST_70  H12   C12  C15  C7   180.00   0.0  0
 LGM  CONST_71  H1    C1   C2   C8   180.00   0.0  0
 LGM  CONST_72  H7    C7   C3   C9   180.00   0.0  0
 LGM  CONST_73  H11   C11  C19  C10  180.00   0.0  0
 LGM  CONST_74  H10   C10  C19  C11  180.00   0.0  0
 LGM  CONST_75  H3    C3   C7   C15  180.00   0.0  0
 LGM  CONST_76  HN36  N36  C22  C15    0.00   0.0  0
 LGM  CONST_77  HN37  N37  N34  C22  180.00   0.0  0
 LGM  Var_01    N34   C22  C15  C7   168.91  30.0  2
 LGM  Var_02    C23   N38  C19  C10   66.61  30.0  2
 LGM  Var_03    N38   C23  C20  C16   16.03  30.0  1
 LGM  Var_04    N38   C28  C25  C16   49.64  30.0  1
 LGM  Var_05    C25   C28  N38  C19  142.51  30.0  1
 LGM  Var_06    C28   C25  C16  C20  -24.91  30.0  1
 LGM  Var_07    N39   C30  C27  C26   23.51  30.0  1
 LGM  Var_08    C30   N39  C29  C26   42.86  30.0  1
 LGM  Var_09    N39   C29  C26  C27  -25.80  30.0  1
 LGM  Var_10    C29   N39  C30  C27  -41.94  30.0  1
 LGM  Var_11    C30   C27  C26  C29    1.39  30.0  1
 LGM  Var_12    N39   C32  C17  C8   129.85  30.0  2
 LGM  Var_13    H31   C31  C21  C16   59.87  30.0  2

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
 LGM  plan-1  C15   0.020
 LGM  plan-1  C22   0.020
 LGM  plan-1  C24   0.020
 LGM  plan-1  N34   0.020
 LGM  plan-1  N36   0.020
 LGM  plan-1  N37   0.020
 LGM  plan-1  O41   0.020
 LGM  plan-1  HN36  0.020
 LGM  plan-1  HN37  0.020
 LGM  plan-2  C19   0.020
 LGM  plan-2  C20   0.020
 LGM  plan-2  C23   0.020
 LGM  plan-2  C28   0.020
 LGM  plan-2  N38   0.020
 LGM  plan-2  O40   0.020
 LGM  plan-3  C16   0.020
 LGM  plan-3  C18   0.020
 LGM  plan-3  C20   0.020
 LGM  plan-3  C21   0.020
 LGM  plan-3  C23   0.020
 LGM  plan-3  C25   0.020
 LGM  plan-3  C31   0.020
 LGM  plan-3  N33   0.020
 LGM  plan-3  N35   0.020
 LGM  plan-4  C1    0.020
 LGM  plan-4  C2    0.020
 LGM  plan-4  C4    0.020
 LGM  plan-4  C8    0.020
 LGM  plan-4  C13   0.020
 LGM  plan-4  C14   0.020
 LGM  plan-4  C17   0.020
 LGM  plan-4  C32   0.020
 LGM  plan-4  H1    0.020
 LGM  plan-4  H2    0.020
 LGM  plan-4  H4    0.020
 LGM  plan-4  H8    0.020
 LGM  plan-5  C3    0.020
 LGM  plan-5  C7    0.020
 LGM  plan-5  C9    0.020
 LGM  plan-5  C12   0.020
 LGM  plan-5  C15   0.020
 LGM  plan-5  C18   0.020
 LGM  plan-5  C22   0.020
 LGM  plan-5  N35   0.020
 LGM  plan-5  H3    0.020
 LGM  plan-5  H7    0.020
 LGM  plan-5  H9    0.020
 LGM  plan-5  H12   0.020
 LGM  plan-6  C5    0.020
 LGM  plan-6  C6    0.020
 LGM  plan-6  C10   0.020
 LGM  plan-6  C11   0.020
 LGM  plan-6  C13   0.020
 LGM  plan-6  C14   0.020
 LGM  plan-6  C19   0.020
 LGM  plan-6  N38   0.020
 LGM  plan-6  H5    0.020
 LGM  plan-6  H6    0.020
 LGM  plan-6  H10   0.020
 LGM  plan-6  H11   0.020

