# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  3 02:48:06 2021
#   Inital geometry file: a 214 line input string
#   Ligand name: 3-[5-[(Z)-(3-ethyl-4-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-2-[(Z)-[5-[(Z)-(4-ethyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC1=C(C)\C(NC1=O)=C\C2=NC(=C\c3[nH]c(\C=C4/NC(=O)C(=C4CC)C)c(C)c3CCC(O)=O)/C(=C2C)CCC(O)=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
 M1V  M1V  '3-[5-[(Z)-(3-ethyl-4-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-2-[(Z)-[5-[(Z)-(4-ethyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid'  ligand  81  43  .  2021-08-14  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_M1V
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
 M1V  OA   O  O     0  -0.451  -3.5068  -19.7895  27.2081
 M1V  C1A  C  C     0   0.504  -2.6851  -19.4506  26.3781
 M1V  NA   N  NH1   0  -0.766  -2.6605  -18.2475  25.7201
 M1V  C2A  C  C     0  -0.108  -1.5296  -20.2191  25.8652
 M1V  CMA  C  CH3   0  -0.748  -1.1793  -21.5781  26.3569
 M1V  C3A  C  C     0   0.083  -0.9213  -19.4809  24.9177
 M1V  CAA  C  CH2   0  -0.547   0.3056  -19.8289  24.1472
 M1V  CBA  C  CH3   0  -0.656   1.5691  -19.2342  24.7714
 M1V  C4A  C  C     0   0.403  -1.6313  -18.2048  24.8000
 M1V  CHA  C  C1    0  -0.455  -1.3446  -17.2107  23.9399
 M1V  C1B  C  CR5   0   0.393  -2.0013  -15.9285  23.8584
 M1V  C2B  C  CR5   0  -0.075  -2.4343  -15.0377  24.8529
 M1V  CMB  C  CH3   0  -0.776  -2.2599  -15.1799  26.3291
 M1V  C3B  C  CR5   0   0.051  -2.9566  -13.9140  24.1946
 M1V  CAB  C  CH2   0  -0.551  -3.5350  -12.7046  24.8521
 M1V  CBB  C  CH2   0  -0.573  -4.8939  -12.9743  25.4971
 M1V  CGB  C  C     0   0.552  -5.9721  -13.2805  24.4928
 M1V  O2B  O  OH1   0  -0.592  -6.9029  -14.0909  24.9841
 M1V  O1B  O  O     0  -0.435  -6.0192  -12.8250  23.3768
 M1V  NB   N  NR15  0  -0.720  -2.2293  -15.3529  22.6580
 M1V  C4B  C  CR5   0   0.355  -2.8265  -14.1359  22.8167
 M1V  CHB  C  C1    0  -0.460  -3.2347  -13.3193  21.7425
 M1V  C1C  C  CR5   0   0.272  -3.0976  -13.5974  20.4101
 M1V  C2C  C  CR5   0   0.118  -3.5475  -12.7730  19.3118
 M1V  CAC  C  CH2   0  -0.556  -4.2470  -11.4630  19.4493
 M1V  CBC  C  CH2   0  -0.581  -5.7432  -11.6566  19.6905
 M1V  CGC  C  C     0   0.552  -6.4846  -10.3643  19.8933
 M1V  O2C  O  O     0  -0.444  -5.9938   -9.2646  19.8306
 M1V  O1C  O  OH1   0  -0.595  -7.7708  -10.5717  20.1559
 M1V  C3C  C  CR5   0  -0.087  -3.2210  -13.4489  18.1723
 M1V  CMC  C  CH3   0  -0.784  -3.3992  -12.9722  16.7694
 M1V  NC   N  N     0  -0.544  -2.4962  -14.7396  19.9319
 M1V  C4C  C  CR5   0   0.317  -2.5750  -14.6772  18.6210
 M1V  CHC  C  C1    0  -0.437  -1.9660  -15.7378  17.8434
 M1V  C1D  C  C     0   0.395  -2.3395  -16.2734  16.6673
 M1V  C2D  C  C     0   0.021  -1.6202  -17.3418  15.9611
 M1V  CMD  C  CH3   0  -0.764  -0.3287  -17.9002  16.4414
 M1V  ND   N  NH1   0  -0.770  -3.4547  -15.9900  15.9029
 M1V  C4D  C  C     0   0.506  -3.5220  -16.8083  14.8049
 M1V  OD   O  O     0  -0.448  -4.4149  -16.8171  13.9795
 M1V  C3D  C  C     0  -0.063  -2.3114  -17.6588  14.8503
 M1V  CAD  C  CH2   0  -0.515  -2.0005  -18.6343  13.7710
 M1V  CBD  C  CH3   0  -0.657  -1.3681  -17.9664  12.5496
 M1V  H1   H  HCH3  0   0.254  -1.7908  -21.8548  27.2141
 M1V  H2   H  HCH3  0   0.256  -1.3349  -22.3337  25.5845
 M1V  H3   H  HCH3  0   0.252  -0.1335  -21.6369  26.6602
 M1V  H4   H  HCH2  0   0.253   0.2104  -19.4852  23.1147
 M1V  H5   H  HCH2  0   0.259   0.3999  -20.9151  24.0996
 M1V  H6   H  HCH3  0   0.238   2.4493  -19.5222  24.1966
 M1V  H7   H  HCH3  0   0.229   1.5259  -18.1454  24.7959
 M1V  H8   H  HCH3  0   0.231   1.7048  -19.5881  25.7937
 M1V  H9   H  H     0   0.281  -0.5663  -17.4015  23.2100
 M1V  H11  H  HCH3  0   0.255  -2.0118  -14.2177  26.7793
 M1V  H12  H  HCH3  0   0.243  -3.1613  -15.5348  26.8346
 M1V  H13  H  HCH3  0   0.256  -1.4556  -15.8720  26.5748
 M1V  H14  H  HCH2  0   0.268  -2.8585  -12.3555  25.6365
 M1V  H15  H  HCH2  0   0.264  -3.6177  -11.8807  24.1428
 M1V  H16  H  HCH2  0   0.297  -5.2165  -12.0853  26.0490
 M1V  H17  H  HCH2  0   0.271  -4.8247  -13.7779  26.2311
 M1V  H18  H  HOH1  0   0.478  -7.6004  -14.2304  24.3257
 M1V  H19  H  HNR5  0   0.416  -2.0532  -15.7492  21.7410
 M1V  H20  H  H     0   0.268  -3.7163  -12.3902  22.0191
 M1V  H22  H  HCH2  0   0.262  -4.0978  -10.8603  18.5516
 M1V  H23  H  HCH2  0   0.255  -3.8131  -10.8932  20.2743
 M1V  H24  H  HCH2  0   0.286  -5.9154  -12.2922  20.5638
 M1V  H25  H  HCH2  0   0.291  -6.1999  -12.1863  18.8490
 M1V  H26  H  HOH1  0   0.479  -8.2234   -9.7251  20.2867
 M1V  H27  H  HCH3  0   0.257  -3.3709  -11.8832  16.7236
 M1V  H28  H  HCH3  0   0.252  -2.6127  -13.3424  16.1124
 M1V  H29  H  HCH3  0   0.241  -4.3577  -13.2712  16.3368
 M1V  H31  H  H     0   0.269  -1.1134  -16.2059  18.3220
 M1V  H33  H  HCH3  0   0.256  -0.3990  -18.2375  17.4764
 M1V  H34  H  HCH3  0   0.260  -0.0114  -18.7464  15.8359
 M1V  H35  H  HCH3  0   0.261   0.4606  -17.1479  16.4012
 M1V  H36  H  HCH2  0   0.246  -2.9204  -19.1409  13.4688
 M1V  H37  H  HCH2  0   0.245  -1.3332  -19.4100  14.1511
 M1V  H38  H  HCH3  0   0.234  -1.1712  -18.7013  11.7687
 M1V  H39  H  HCH3  0   0.228  -2.0258  -17.2044  12.1312
 M1V  H40  H  HCH3  0   0.227  -0.4233  -17.4888  12.8095
 M1V  H41  H  HNH1  0   0.410  -3.4089  -17.5755  25.7738
 M1V  H10  H  HNH1  0   0.409  -4.2176  -15.3999  16.1910

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
 M1V  CBD  CAD  single    1.529  0.020  1.529
 M1V  CAD  C3D  single    1.488  0.020  1.488
 M1V  OD   C4D  double    1.216  0.020  1.216
 M1V  C3D  C4D  single    1.480  0.020  1.480
 M1V  C3D  C2D  double    1.346  0.020  1.346
 M1V  C4D  ND   single    1.371  0.020  1.371
 M1V  C2D  CMD  single    1.487  0.020  1.487
 M1V  C2D  C1D  single    1.469  0.020  1.469
 M1V  ND   C1D  single    1.381  0.020  1.381
 M1V  C1D  CHC  double    1.345  0.020  1.345
 M1V  CMC  C3C  single    1.492  0.020  1.492
 M1V  CHC  C4C  single    1.449  0.020  1.449
 M1V  C3C  C4C  single    1.459  0.020  1.459
 M1V  C3C  C2C  double    1.365  0.020  1.365
 M1V  O2C  CGC  double    1.206  0.020  1.206
 M1V  C4C  NC   double    1.315  0.020  1.315
 M1V  CBC  CGC  single    1.504  0.020  1.504
 M1V  CBC  CAC  single    1.528  0.020  1.528
 M1V  C2C  CAC  single    1.491  0.020  1.491
 M1V  C2C  C1C  single    1.445  0.020  1.445
 M1V  CGC  O1C  single    1.329  0.020  1.329
 M1V  NC   C1C  single    1.377  0.020  1.377
 M1V  C1C  CHB  double    1.368  0.020  1.368
 M1V  CHB  C4B  single    1.410  0.020  1.410
 M1V  NB   C4B  aromatic  1.365  0.020  1.365
 M1V  NB   C1B  aromatic  1.351  0.020  1.351
 M1V  C4B  C3B  aromatic  1.402  0.020  1.402
 M1V  O1B  CGB  double    1.206  0.020  1.206
 M1V  O2B  CGB  single    1.328  0.020  1.328
 M1V  CGB  CBB  single    1.505  0.020  1.505
 M1V  C1B  CHA  single    1.443  0.020  1.443
 M1V  C1B  C2B  aromatic  1.404  0.020  1.404
 M1V  CHA  C4A  double    1.345  0.020  1.345
 M1V  C3B  CAB  single    1.493  0.020  1.493
 M1V  C3B  C2B  aromatic  1.403  0.020  1.403
 M1V  CBA  CAA  single    1.530  0.020  1.530
 M1V  CAA  C3A  single    1.490  0.020  1.490
 M1V  CAB  CBB  single    1.528  0.020  1.528
 M1V  C2B  CMB  single    1.493  0.020  1.493
 M1V  C4A  C3A  single    1.465  0.020  1.465
 M1V  C4A  NA   single    1.381  0.020  1.381
 M1V  C3A  C2A  double    1.346  0.020  1.346
 M1V  NA   C1A  single    1.371  0.020  1.371
 M1V  C2A  C1A  single    1.480  0.020  1.480
 M1V  C2A  CMA  single    1.487  0.020  1.487
 M1V  C1A  OA   double    1.216  0.020  1.216
 M1V  CMA  H1   single    0.970  0.020  1.090
 M1V  CMA  H2   single    0.970  0.020  1.090
 M1V  CMA  H3   single    0.970  0.020  1.090
 M1V  CAA  H4   single    0.970  0.020  1.090
 M1V  CAA  H5   single    0.970  0.020  1.090
 M1V  CBA  H6   single    0.970  0.020  1.090
 M1V  CBA  H7   single    0.970  0.020  1.090
 M1V  CBA  H8   single    0.970  0.020  1.090
 M1V  CHA  H9   single    0.930  0.020  1.080
 M1V  CMB  H11  single    0.970  0.020  1.090
 M1V  CMB  H12  single    0.970  0.020  1.090
 M1V  CMB  H13  single    0.970  0.020  1.090
 M1V  CAB  H14  single    0.970  0.020  1.090
 M1V  CAB  H15  single    0.970  0.020  1.090
 M1V  CBB  H16  single    0.970  0.020  1.090
 M1V  CBB  H17  single    0.970  0.020  1.090
 M1V  O2B  H18  single    0.850  0.020  0.980
 M1V  NB   H19  single    0.860  0.020  1.020
 M1V  CHB  H20  single    0.930  0.020  1.080
 M1V  CAC  H22  single    0.970  0.020  1.090
 M1V  CAC  H23  single    0.970  0.020  1.090
 M1V  CBC  H24  single    0.970  0.020  1.090
 M1V  CBC  H25  single    0.970  0.020  1.090
 M1V  O1C  H26  single    0.850  0.020  0.980
 M1V  CMC  H27  single    0.970  0.020  1.090
 M1V  CMC  H28  single    0.970  0.020  1.090
 M1V  CMC  H29  single    0.970  0.020  1.090
 M1V  CHC  H31  single    0.930  0.020  1.080
 M1V  CMD  H33  single    0.970  0.020  1.090
 M1V  CMD  H34  single    0.970  0.020  1.090
 M1V  CMD  H35  single    0.970  0.020  1.090
 M1V  CAD  H36  single    0.970  0.020  1.090
 M1V  CAD  H37  single    0.970  0.020  1.090
 M1V  CBD  H38  single    0.970  0.020  1.090
 M1V  CBD  H39  single    0.970  0.020  1.090
 M1V  CBD  H40  single    0.970  0.020  1.090
 M1V  NA   H41  single    0.860  0.020  1.020
 M1V  ND   H10  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
 M1V  C2A  C1A  NA   105.98  3.000
 M1V  C2A  C1A  OA   128.29  3.000
 M1V  NA   C1A  OA   125.73  3.000
 M1V  H41  NA   C4A  124.65  3.000
 M1V  H41  NA   C1A  123.11  3.000
 M1V  C4A  NA   C1A  111.11  3.000
 M1V  C3A  C2A  CMA  128.86  3.000
 M1V  CMA  C2A  C1A  122.96  3.000
 M1V  C3A  C2A  C1A  108.18  3.000
 M1V  H3   CMA  H2   107.23  3.000
 M1V  H3   CMA  H1   107.82  3.000
 M1V  H2   CMA  H1   107.52  3.000
 M1V  H3   CMA  C2A  111.54  3.000
 M1V  H2   CMA  C2A  111.40  3.000
 M1V  H1   CMA  C2A  111.12  3.000
 M1V  C4A  C3A  CAA  124.12  3.000
 M1V  C4A  C3A  C2A  108.38  3.000
 M1V  CAA  C3A  C2A  127.43  3.000
 M1V  H5   CAA  H4   106.24  3.000
 M1V  H5   CAA  CBA  109.47  3.000
 M1V  H4   CAA  CBA  109.59  3.000
 M1V  H5   CAA  C3A  109.04  3.000
 M1V  H4   CAA  C3A  110.09  3.000
 M1V  CBA  CAA  C3A  112.23  3.000
 M1V  H8   CBA  H7   107.94  3.000
 M1V  H8   CBA  H6   107.95  3.000
 M1V  H7   CBA  H6   107.93  3.000
 M1V  H8   CBA  CAA  111.05  3.000
 M1V  H7   CBA  CAA  111.40  3.000
 M1V  H6   CBA  CAA  110.44  3.000
 M1V  CHA  C4A  C3A  126.28  3.000
 M1V  C3A  C4A  NA   106.30  3.000
 M1V  CHA  C4A  NA   127.41  3.000
 M1V  H9   CHA  C1B  116.43  3.000
 M1V  H9   CHA  C4A  116.97  3.000
 M1V  C1B  CHA  C4A  126.57  3.000
 M1V  NB   C1B  C2B  107.89  3.000
 M1V  C2B  C1B  CHA  131.63  3.000
 M1V  NB   C1B  CHA  120.38  3.000
 M1V  C3B  C2B  CMB  125.70  3.000
 M1V  CMB  C2B  C1B  127.16  3.000
 M1V  C3B  C2B  C1B  106.90  3.000
 M1V  H13  CMB  H12  107.36  3.000
 M1V  H13  CMB  H11  107.42  3.000
 M1V  H12  CMB  H11  106.45  3.000
 M1V  H13  CMB  C2B  111.70  3.000
 M1V  H12  CMB  C2B  113.08  3.000
 M1V  H11  CMB  C2B  110.52  3.000
 M1V  C4B  C3B  CAB  126.66  3.000
 M1V  CAB  C3B  C2B  125.89  3.000
 M1V  C4B  C3B  C2B  107.45  3.000
 M1V  H15  CAB  H14  105.81  3.000
 M1V  H15  CAB  CBB  109.91  3.000
 M1V  H14  CAB  CBB  107.68  3.000
 M1V  H15  CAB  C3B  110.79  3.000
 M1V  H14  CAB  C3B  109.57  3.000
 M1V  CBB  CAB  C3B  112.79  3.000
 M1V  H17  CBB  H16  106.12  3.000
 M1V  H17  CBB  CGB  110.16  3.000
 M1V  H16  CBB  CGB  106.89  3.000
 M1V  H17  CBB  CAB  110.96  3.000
 M1V  H16  CBB  CAB  109.35  3.000
 M1V  CGB  CBB  CAB  113.03  3.000
 M1V  O1B  CGB  O2B  123.04  3.000
 M1V  O2B  CGB  CBB  112.29  3.000
 M1V  O1B  CGB  CBB  124.64  3.000
 M1V  H18  O2B  CGB  109.92  3.000
 M1V  H19  NB   C4B  121.97  3.000
 M1V  H19  NB   C1B  127.41  3.000
 M1V  C4B  NB   C1B  110.52  3.000
 M1V  CHB  C4B  NB   123.68  3.000
 M1V  NB   C4B  C3B  107.22  3.000
 M1V  CHB  C4B  C3B  129.08  3.000
 M1V  H20  CHB  C1C  117.90  3.000
 M1V  H20  CHB  C4B  115.55  3.000
 M1V  C1C  CHB  C4B  126.54  3.000
 M1V  NC   C1C  C2C  110.20  3.000
 M1V  NC   C1C  CHB  123.43  3.000
 M1V  C2C  C1C  CHB  126.37  3.000
 M1V  C3C  C2C  CAC  128.63  3.000
 M1V  CAC  C2C  C1C  125.24  3.000
 M1V  C3C  C2C  C1C  106.12  3.000
 M1V  H23  CAC  H22  106.19  3.000
 M1V  H23  CAC  CBC  109.62  3.000
 M1V  H22  CAC  CBC  109.49  3.000
 M1V  H23  CAC  C2C  109.97  3.000
 M1V  H22  CAC  C2C  110.18  3.000
 M1V  CBC  CAC  C2C  111.26  3.000
 M1V  H25  CBC  H24  105.48  3.000
 M1V  H25  CBC  CGC  108.30  3.000
 M1V  H24  CBC  CGC  108.31  3.000
 M1V  H25  CBC  CAC  110.40  3.000
 M1V  H24  CBC  CAC  110.72  3.000
 M1V  CGC  CBC  CAC  113.28  3.000
 M1V  O1C  CGC  O2C  123.13  3.000
 M1V  O1C  CGC  CBC  111.70  3.000
 M1V  O2C  CGC  CBC  125.17  3.000
 M1V  H26  O1C  CGC  110.03  3.000
 M1V  C4C  C3C  CMC  127.67  3.000
 M1V  C4C  C3C  C2C  105.44  3.000
 M1V  CMC  C3C  C2C  126.74  3.000
 M1V  H29  CMC  H28  107.54  3.000
 M1V  H29  CMC  H27  106.23  3.000
 M1V  H28  CMC  H27  107.17  3.000
 M1V  H29  CMC  C3C  112.91  3.000
 M1V  H28  CMC  C3C  111.84  3.000
 M1V  H27  CMC  C3C  110.82  3.000
 M1V  C4C  NC   C1C  106.31  3.000
 M1V  CHC  C4C  NC   118.37  3.000
 M1V  NC   C4C  C3C  111.91  3.000
 M1V  CHC  C4C  C3C  129.59  3.000
 M1V  H31  CHC  C1D  115.62  3.000
 M1V  H31  CHC  C4C  114.18  3.000
 M1V  C1D  CHC  C4C  130.08  3.000
 M1V  ND   C1D  C2D  106.17  3.000
 M1V  ND   C1D  CHC  128.77  3.000
 M1V  C2D  C1D  CHC  125.03  3.000
 M1V  C3D  C2D  CMD  128.62  3.000
 M1V  CMD  C2D  C1D  122.90  3.000
 M1V  C3D  C2D  C1D  108.45  3.000
 M1V  H35  CMD  H34  107.74  3.000
 M1V  H35  CMD  H33  107.14  3.000
 M1V  H34  CMD  H33  107.84  3.000
 M1V  H35  CMD  C2D  110.95  3.000
 M1V  H34  CMD  C2D  111.45  3.000
 M1V  H33  CMD  C2D  111.51  3.000
 M1V  H10  ND   C4D  122.81  3.000
 M1V  H10  ND   C1D  125.01  3.000
 M1V  C4D  ND   C1D  111.12  3.000
 M1V  C3D  C4D  OD   128.12  3.000
 M1V  C3D  C4D  ND   106.15  3.000
 M1V  OD   C4D  ND   125.73  3.000
 M1V  CAD  C3D  C4D  121.70  3.000
 M1V  C4D  C3D  C2D  108.06  3.000
 M1V  CAD  C3D  C2D  130.22  3.000
 M1V  H37  CAD  H36  106.35  3.000
 M1V  H37  CAD  CBD  109.61  3.000
 M1V  H36  CAD  CBD  109.25  3.000
 M1V  H37  CAD  C3D  109.95  3.000
 M1V  H36  CAD  C3D  109.19  3.000
 M1V  CBD  CAD  C3D  112.30  3.000
 M1V  H40  CBD  H39  107.95  3.000
 M1V  H40  CBD  H38  108.03  3.000
 M1V  H39  CBD  H38  107.78  3.000
 M1V  H40  CBD  CAD  111.06  3.000
 M1V  H39  CBD  CAD  111.25  3.000
 M1V  H38  CBD  CAD  110.63  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
 M1V  CONST_01  C3B  C4B  NB   C1B     0.00   0.0  0
 M1V  CONST_02  C4B  C3B  C2B  C1B     0.00   0.0  0
 M1V  CONST_03  C4B  NB   C1B  C2B     0.00   0.0  0
 M1V  CONST_04  NB   C4B  C3B  C2B     0.00   0.0  0
 M1V  CONST_05  NB   C1B  C2B  C3B     0.00   0.0  0
 M1V  CONST_06  C4A  NA   C1A  C2A     0.00   0.0  0
 M1V  CONST_07  C3D  C4D  ND   C1D     0.00   0.0  0
 M1V  CONST_08  C4B  NB   C1B  CHA   180.00   0.0  0
 M1V  CONST_09  C3B  C2B  C1B  CHA   180.00   0.0  0
 M1V  CONST_10  CHB  C4B  NB   C1B   180.00   0.0  0
 M1V  CONST_11  CAB  C3B  C2B  C1B   180.00   0.0  0
 M1V  CONST_12  CHB  C4B  C3B  C2B   180.00   0.0  0
 M1V  CONST_13  NB   C1B  C2B  CMB   180.00   0.0  0
 M1V  CONST_14  C4B  C3B  C2B  CMB   180.00   0.0  0
 M1V  CONST_15  NB   C4B  C3B  CAB   180.00   0.0  0
 M1V  CONST_16  C4A  NA   C1A  OA    180.00   0.0  0
 M1V  CONST_17  C2D  C1D  CHC  C4C   180.00   0.0  0
 M1V  CONST_18  ND   C1D  CHC  C4C     0.00   0.0  0
 M1V  CONST_19  OD   C4D  ND   C1D   180.00   0.0  0
 M1V  CONST_20  H19  NB   C1B  C2B   180.00   0.0  0
 M1V  CONST_21  H41  NA   C1A  C2A   180.00   0.0  0
 M1V  CONST_22  H10  ND   C4D  C3D   180.00   0.0  0
 M1V  CONST_23  H31  CHC  C1D  C2D     0.00   0.0  0
 M1V  CONST_24  H18  O2B  CGB  CBB   180.00   0.0  0
 M1V  CONST_25  H26  O1C  CGC  CBC   180.00   0.0  0
 M1V  Var_01    C1B  CHA  C4A  NA      4.62   0.0  2
 M1V  Var_02    C2C  C1C  CHB  C4B   178.33   0.0  2
 M1V  Var_03    NB   C1B  CHA  C4A  -141.97  30.0  2
 M1V  Var_04    C1C  CHB  C4B  C3B  -179.01  30.0  3
 M1V  Var_05    C1D  CHC  C4C  C3C   -37.63  30.0  2
 M1V  Var_06    CBA  CAA  C3A  C2A   -95.41  30.0  3
 M1V  Var_07    CBB  CAB  C3B  C2B   -71.63  30.0  2
 M1V  Var_08    CBC  CAC  C2C  C1C   -82.71  30.0  3
 M1V  Var_09    CBD  CAD  C3D  C2D   -98.04  30.0  1
 M1V  Var_10    H1   CMA  C2A  C1A    -7.70  30.0  3
 M1V  Var_11    H11  CMB  C2B  C1B   139.83  30.0  2
 M1V  Var_12    H27  CMC  C3C  C2C    27.22  30.0  3
 M1V  Var_13    H33  CMD  C2D  C1D    53.74  30.0  3
 M1V  Var_14    CGB  CBB  CAB  C3B   -66.91  30.0  3
 M1V  Var_15    CGC  CBC  CAC  C2C   177.60  30.0  1
 M1V  Var_16    H6   CBA  CAA  C3A   178.91  30.0  3
 M1V  Var_17    H38  CBD  CAD  C3D  -178.81  30.0  3
 M1V  Var_18    O1B  CGB  CBB  CAB   -31.59  30.0  2
 M1V  Var_19    O2C  CGC  CBC  CAC     2.62  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
 M1V  plan-1  OA   0.020
 M1V  plan-1  C1A  0.020
 M1V  plan-1  NA   0.020
 M1V  plan-1  C2A  0.020
 M1V  plan-1  CMA  0.020
 M1V  plan-1  C3A  0.020
 M1V  plan-1  CAA  0.020
 M1V  plan-1  C4A  0.020
 M1V  plan-1  CHA  0.020
 M1V  plan-1  C1B  0.020
 M1V  plan-1  H9   0.020
 M1V  plan-1  H41  0.020
 M1V  plan-2  CHA  0.020
 M1V  plan-2  C1B  0.020
 M1V  plan-2  C2B  0.020
 M1V  plan-2  CMB  0.020
 M1V  plan-2  C3B  0.020
 M1V  plan-2  CAB  0.020
 M1V  plan-2  NB   0.020
 M1V  plan-2  C4B  0.020
 M1V  plan-2  CHB  0.020
 M1V  plan-2  H19  0.020
 M1V  plan-3  C4B  0.020
 M1V  plan-3  CHB  0.020
 M1V  plan-3  C1C  0.020
 M1V  plan-3  C2C  0.020
 M1V  plan-3  CAC  0.020
 M1V  plan-3  C3C  0.020
 M1V  plan-3  CMC  0.020
 M1V  plan-3  NC   0.020
 M1V  plan-3  C4C  0.020
 M1V  plan-3  CHC  0.020
 M1V  plan-3  H20  0.020
 M1V  plan-4  C4C  0.020
 M1V  plan-4  CHC  0.020
 M1V  plan-4  C1D  0.020
 M1V  plan-4  C2D  0.020
 M1V  plan-4  CMD  0.020
 M1V  plan-4  ND   0.020
 M1V  plan-4  C4D  0.020
 M1V  plan-4  OD   0.020
 M1V  plan-4  C3D  0.020
 M1V  plan-4  CAD  0.020
 M1V  plan-4  H31  0.020
 M1V  plan-4  H10  0.020
 M1V  plan-5  CBB  0.020
 M1V  plan-5  CGB  0.020
 M1V  plan-5  O2B  0.020
 M1V  plan-5  O1B  0.020
 M1V  plan-5  H18  0.020
 M1V  plan-6  CBC  0.020
 M1V  plan-6  CGC  0.020
 M1V  plan-6  O2C  0.020
 M1V  plan-6  O1C  0.020
 M1V  plan-6  H26  0.020

