# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun  6 11:41:50 2020
#   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  79  43  .  2021-08-14  2021-08-14  
;
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  -0.443  -4.1160  -0.0108   1.8521
 M1V  C1A  C  CR5    0   0.520  -3.7896   0.9211   1.1447
 M1V  NA   N  NR15   0  -0.786  -2.4970   1.2553   0.8071
 M1V  C2A  C  CR5    0  -0.088  -4.6561   1.9289   0.5029
 M1V  CMA  C  CH3    0  -0.736  -6.1343   1.8404   0.5838
 M1V  C3A  C  CR5    0   0.072  -3.8691   2.8381  -0.1035
 M1V  CAA  C  CH2    0  -0.551  -4.2790   4.0726  -0.8334
 M1V  CBA  C  CH3    0  -0.657  -4.2044   5.3153   0.0557
 M1V  C4A  C  CR5    0   0.419  -2.4745   2.4319   0.0762
 M1V  CHA  C  C1     0  -0.464  -1.3906   3.0721  -0.4099
 M1V  C1B  C  CR5    0   0.396  -0.0278   2.6324  -0.3709
 M1V  C2B  C  CR5    0  -0.051   1.1381   3.4003  -0.5057
 M1V  CMB  C  CH3    0  -0.753   1.2100   4.8804  -0.6762
 M1V  C3B  C  CR5    0   0.055   2.2297   2.5282  -0.4003
 M1V  CAB  C  CH2    0  -0.537   3.6713   2.9122  -0.4082
 M1V  CBB  C  CH2    0  -0.580   4.1496   3.3659   0.9699
 M1V  CGB  C  C      0   0.415   5.6310   3.7797   1.0443
 M1V  O2B  O  OC    -1  -0.628   6.0056   4.2639   2.1324
 M1V  O1B  O  O      0  -0.605   6.3370   3.5919   0.0343
 M1V  NB   N  NR15   0  -0.767   0.3484   1.3435  -0.1916
 M1V  C4B  C  CR5    0   0.351   1.7103   1.2379  -0.2155
 M1V  CHB  C  C1     0  -0.472   2.3838   0.0098  -0.0625
 M1V  C1C  C  CR5    0   0.280   1.8079  -1.2260   0.0723
 M1V  C2C  C  CR5    0   0.092   2.5131  -2.4633   0.3496
 M1V  CAC  C  CH2    0  -0.544   3.9935  -2.6309   0.4292
 M1V  CBC  C  CH2    0  -0.577   4.6174  -2.8713  -0.9439
 M1V  CGC  C  C      0   0.415   6.1431  -3.0793  -0.9462
 M1V  O2C  O  O      0  -0.605   6.7495  -2.9540   0.1355
 M1V  O1C  O  OC    -1  -0.629   6.6504  -3.3538  -2.0537
 M1V  C3C  C  CR5    0  -0.036   1.5483  -3.4180   0.4709
 M1V  CMC  C  CH3    0  -0.763   1.7057  -4.8741   0.7462
 M1V  NC   N  N      0  -0.601   0.4456  -1.4512   0.0084
 M1V  C4C  C  CR5    0   0.295   0.2850  -2.7410   0.2395
 M1V  CHC  C  C1     0  -0.472  -0.9840  -3.4158   0.2525
 M1V  C1D  C  CR5    0   0.454  -2.1614  -2.9149  -0.1774
 M1V  C2D  C  CR5    0   0.007  -3.4624  -3.5899  -0.1463
 M1V  CMD  C  CH3    0  -0.766  -3.6626  -4.9495   0.4193
 M1V  ND   N  NR15   0  -0.777  -2.3709  -1.6839  -0.7499
 M1V  C4D  C  CR5    0   0.523  -3.6868  -1.5165  -1.0968
 M1V  OD   O  O      0  -0.441  -4.1606  -0.5443  -1.6496
 M1V  C3D  C  CR5    0  -0.049  -4.3779  -2.7611  -0.6811
 M1V  CAD  C  CH2    0  -0.517  -5.8489  -2.9348  -0.8228
 M1V  CBD  C  CH3    0  -0.663  -6.5983  -2.4529   0.4207
 M1V  H1   H  HCH3   0   0.250  -6.4722   1.8103   1.6211
 M1V  H2   H  HCH3   0   0.250  -6.6206   2.6838   0.0975
 M1V  H3   H  HCH3   0   0.251  -6.4899   0.9246   0.1068
 M1V  H4   H  HCH2   0   0.250  -3.6499   4.2133  -1.7151
 M1V  H5   H  HCH2   0   0.259  -5.2970   3.9537  -1.2068
 M1V  H6   H  HCH3   0   0.231  -4.8661   5.2201   0.9169
 M1V  H7   H  HCH3   0   0.227  -3.1935   5.4819   0.4292
 M1V  H8   H  HCH3   0   0.238  -4.5036   6.2028  -0.5016
 M1V  H9   H  H      0   0.265  -1.5675   4.0257  -0.8895
 M1V  H11  H  HCH3   0   0.248   1.4627   5.3822   0.2606
 M1V  H12  H  HCH3   0   0.245   1.9781   5.1554  -1.4002
 M1V  H13  H  HCH3   0   0.245   0.2685   5.3037  -1.0248
 M1V  H14  H  HCH2   0   0.235   4.2871   2.0799  -0.7532
 M1V  H15  H  HCH2   0   0.235   3.8259   3.7173  -1.1309
 M1V  H16  H  HCH2   0   0.230   3.5327   4.1993   1.3223
 M1V  H17  H  HCH2   0   0.232   3.9827   2.5604   1.6943
 M1V  H19  H  HNR5   0   0.412  -0.2259   0.5105  -0.1840
 M1V  H20  H  H      0   0.266   3.4653   0.0669  -0.0308
 M1V  H22  H  HCH2   0   0.231   4.4513  -1.7529   0.8901
 M1V  H23  H  HCH2   0   0.237   4.2306  -3.4681   1.0888
 M1V  H24  H  HCH2   0   0.229   4.1447  -3.7399  -1.4146
 M1V  H25  H  HCH2   0   0.229   4.3873  -2.0289  -1.6058
 M1V  H27  H  HCH3   0   0.244   1.4034  -5.4809  -0.1103
 M1V  H28  H  HCH3   0   0.250   2.7410  -5.1245   0.9733
 M1V  H29  H  HCH3   0   0.241   1.0982  -5.1976   1.5942
 M1V  H31  H  H      0   0.268  -0.9928  -4.4318   0.6261
 M1V  H33  H  HCH3   0   0.255  -3.0119  -5.6808  -0.0626
 M1V  H34  H  HCH3   0   0.258  -3.4340  -4.9700   1.4862
 M1V  H35  H  HCH3   0   0.260  -4.6915  -5.2816   0.2934
 M1V  H36  H  HCH2   0   0.245  -6.1958  -2.3789  -1.6963
 M1V  H37  H  HCH2   0   0.245  -6.0857  -3.9843  -1.0089
 M1V  H38  H  HCH3   0   0.225  -6.3264  -3.0497   1.2920
 M1V  H39  H  HCH3   0   0.237  -6.3592  -1.4137   0.6452
 M1V  H40  H  HCH3   0   0.230  -7.6765  -2.5331   0.2800
 M1V  H41  H  HNR5   0   0.399  -1.7122   0.8933   1.3262
 M1V  H10  H  HNR5   0   0.411  -1.6274  -1.0302  -0.9341

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    1.530  0.020  1.530
 M1V  CAD  C3D  single    1.488  0.020  1.488
 M1V  OD   C4D  double    1.215  0.020  1.215
 M1V  C3D  C4D  single    1.483  0.020  1.483
 M1V  C3D  C2D  double    1.346  0.020  1.346
 M1V  C4D  ND   single    1.371  0.020  1.371
 M1V  C2D  CMD  single    1.486  0.020  1.486
 M1V  C2D  C1D  single    1.466  0.020  1.466
 M1V  ND   C1D  single    1.374  0.020  1.374
 M1V  C1D  CHC  double    1.350  0.020  1.350
 M1V  CMC  C3C  single    1.490  0.020  1.490
 M1V  CHC  C4C  single    1.437  0.020  1.437
 M1V  C3C  C4C  single    1.452  0.020  1.452
 M1V  C3C  C2C  double    1.363  0.020  1.363
 M1V  O2C  CGC  deloc     1.246  0.020  1.246
 M1V  C4C  NC   double    1.320  0.020  1.320
 M1V  CBC  CGC  single    1.540  0.020  1.540
 M1V  CBC  CAC  single    1.527  0.020  1.527
 M1V  C2C  CAC  single    1.492  0.020  1.492
 M1V  C2C  C1C  single    1.451  0.020  1.451
 M1V  CGC  O1C  deloc     1.249  0.020  1.249
 M1V  NC   C1C  single    1.382  0.020  1.382
 M1V  C1C  CHB  double    1.370  0.020  1.370
 M1V  CHB  C4B  single    1.409  0.020  1.409
 M1V  NB   C4B  aromatic  1.366  0.020  1.366
 M1V  NB   C1B  aromatic  1.355  0.020  1.355
 M1V  C4B  C3B  aromatic  1.403  0.020  1.403
 M1V  O1B  CGB  deloc     1.246  0.020  1.246
 M1V  O2B  CGB  deloc     1.248  0.020  1.248
 M1V  CGB  CBB  single    1.540  0.020  1.540
 M1V  C1B  CHA  single    1.433  0.020  1.433
 M1V  C1B  C2B  aromatic  1.403  0.020  1.403
 M1V  CHA  C4A  double    1.349  0.020  1.349
 M1V  C3B  CAB  single    1.492  0.020  1.492
 M1V  C3B  C2B  aromatic  1.401  0.020  1.401
 M1V  CBA  CAA  single    1.530  0.020  1.530
 M1V  CAA  C3A  single    1.492  0.020  1.492
 M1V  CAB  CBB  single    1.528  0.020  1.528
 M1V  C2B  CMB  single    1.492  0.020  1.492
 M1V  C4A  C3A  single    1.464  0.020  1.464
 M1V  C4A  NA   single    1.385  0.020  1.385
 M1V  C3A  C2A  double    1.347  0.020  1.347
 M1V  NA   C1A  single    1.377  0.020  1.377
 M1V  C2A  C1A  single    1.476  0.020  1.476
 M1V  C2A  CMA  single    1.483  0.020  1.483
 M1V  C1A  OA   double    1.215  0.020  1.215
 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  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  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    0.890  0.020  1.040
 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   106.18  3.000
 M1V  C2A  C1A  OA   128.27  3.000
 M1V  NA   C1A  OA   125.54  3.000
 M1V  H41  NA   C4A  124.34  3.000
 M1V  H41  NA   C1A  121.15  3.000
 M1V  C4A  NA   C1A  110.53  3.000
 M1V  C3A  C2A  CMA  130.34  3.000
 M1V  CMA  C2A  C1A  121.38  3.000
 M1V  C3A  C2A  C1A  108.28  3.000
 M1V  H3   CMA  H2   108.01  3.000
 M1V  H3   CMA  H1   106.93  3.000
 M1V  H2   CMA  H1   107.92  3.000
 M1V  H3   CMA  C2A  110.53  3.000
 M1V  H2   CMA  C2A  112.01  3.000
 M1V  H1   CMA  C2A  111.23  3.000
 M1V  C4A  C3A  CAA  123.48  3.000
 M1V  C4A  C3A  C2A  108.31  3.000
 M1V  CAA  C3A  C2A  128.21  3.000
 M1V  H5   CAA  H4   105.98  3.000
 M1V  H5   CAA  CBA  109.45  3.000
 M1V  H4   CAA  CBA  109.66  3.000
 M1V  H5   CAA  C3A  109.50  3.000
 M1V  H4   CAA  C3A  110.08  3.000
 M1V  CBA  CAA  C3A  111.99  3.000
 M1V  H8   CBA  H7   107.77  3.000
 M1V  H8   CBA  H6   107.96  3.000
 M1V  H7   CBA  H6   107.79  3.000
 M1V  H8   CBA  CAA  110.54  3.000
 M1V  H7   CBA  CAA  111.62  3.000
 M1V  H6   CBA  CAA  111.01  3.000
 M1V  CHA  C4A  C3A  126.11  3.000
 M1V  C3A  C4A  NA   106.56  3.000
 M1V  CHA  C4A  NA   127.31  3.000
 M1V  H9   CHA  C1B  115.98  3.000
 M1V  H9   CHA  C4A  116.52  3.000
 M1V  C1B  CHA  C4A  127.50  3.000
 M1V  NB   C1B  C2B  107.63  3.000
 M1V  C2B  C1B  CHA  128.33  3.000
 M1V  NB   C1B  CHA  124.04  3.000
 M1V  C3B  C2B  CMB  126.06  3.000
 M1V  CMB  C2B  C1B  126.47  3.000
 M1V  C3B  C2B  C1B  107.43  3.000
 M1V  H13  CMB  H12  107.35  3.000
 M1V  H13  CMB  H11  107.21  3.000
 M1V  H12  CMB  H11  106.89  3.000
 M1V  H13  CMB  C2B  112.36  3.000
 M1V  H12  CMB  C2B  111.10  3.000
 M1V  H11  CMB  C2B  111.65  3.000
 M1V  C4B  C3B  CAB  126.52  3.000
 M1V  CAB  C3B  C2B  126.31  3.000
 M1V  C4B  C3B  C2B  107.09  3.000
 M1V  H15  CAB  H14  105.84  3.000
 M1V  H15  CAB  CBB  109.48  3.000
 M1V  H14  CAB  CBB  109.58  3.000
 M1V  H15  CAB  C3B  109.26  3.000
 M1V  H14  CAB  C3B  110.52  3.000
 M1V  CBB  CAB  C3B  111.98  3.000
 M1V  H17  CBB  H16  105.12  3.000
 M1V  H17  CBB  CGB  108.18  3.000
 M1V  H16  CBB  CGB  108.78  3.000
 M1V  H17  CBB  CAB  109.28  3.000
 M1V  H16  CBB  CAB  109.88  3.000
 M1V  CGB  CBB  CAB  115.12  3.000
 M1V  O1B  CGB  O2B  126.49  3.000
 M1V  O2B  CGB  CBB  115.78  3.000
 M1V  O1B  CGB  CBB  117.73  3.000
 M1V  H19  NB   C4B  120.15  3.000
 M1V  H19  NB   C1B  128.81  3.000
 M1V  C4B  NB   C1B  110.37  3.000
 M1V  CHB  C4B  NB   122.81  3.000
 M1V  NB   C4B  C3B  107.47  3.000
 M1V  CHB  C4B  C3B  129.71  3.000
 M1V  H20  CHB  C1C  117.66  3.000
 M1V  H20  CHB  C4B  115.74  3.000
 M1V  C1C  CHB  C4B  126.59  3.000
 M1V  NC   C1C  C2C  110.42  3.000
 M1V  NC   C1C  CHB  123.82  3.000
 M1V  C2C  C1C  CHB  125.72  3.000
 M1V  C3C  C2C  CAC  128.25  3.000
 M1V  CAC  C2C  C1C  126.03  3.000
 M1V  C3C  C2C  C1C  105.69  3.000
 M1V  H23  CAC  H22  105.69  3.000
 M1V  H23  CAC  CBC  109.50  3.000
 M1V  H22  CAC  CBC  109.56  3.000
 M1V  H23  CAC  C2C  109.50  3.000
 M1V  H22  CAC  C2C  110.37  3.000
 M1V  CBC  CAC  C2C  112.03  3.000
 M1V  H25  CBC  H24  105.04  3.000
 M1V  H25  CBC  CGC  108.12  3.000
 M1V  H24  CBC  CGC  108.66  3.000
 M1V  H25  CBC  CAC  109.65  3.000
 M1V  H24  CBC  CAC  109.57  3.000
 M1V  CGC  CBC  CAC  115.30  3.000
 M1V  O1C  CGC  O2C  126.46  3.000
 M1V  O1C  CGC  CBC  115.69  3.000
 M1V  O2C  CGC  CBC  117.85  3.000
 M1V  C4C  C3C  CMC  125.23  3.000
 M1V  C4C  C3C  C2C  105.98  3.000
 M1V  CMC  C3C  C2C  128.77  3.000
 M1V  H29  CMC  H28  107.38  3.000
 M1V  H29  CMC  H27  106.88  3.000
 M1V  H28  CMC  H27  107.39  3.000
 M1V  H29  CMC  C3C  111.97  3.000
 M1V  H28  CMC  C3C  111.32  3.000
 M1V  H27  CMC  C3C  111.64  3.000
 M1V  C4C  NC   C1C  105.72  3.000
 M1V  CHC  C4C  NC   124.59  3.000
 M1V  NC   C4C  C3C  112.18  3.000
 M1V  CHC  C4C  C3C  123.23  3.000
 M1V  H31  CHC  C1D  116.82  3.000
 M1V  H31  CHC  C4C  116.80  3.000
 M1V  C1D  CHC  C4C  126.37  3.000
 M1V  ND   C1D  C2D  106.62  3.000
 M1V  ND   C1D  CHC  126.75  3.000
 M1V  C2D  C1D  CHC  126.62  3.000
 M1V  C3D  C2D  CMD  128.53  3.000
 M1V  CMD  C2D  C1D  123.29  3.000
 M1V  C3D  C2D  C1D  108.17  3.000
 M1V  H35  CMD  H34  107.78  3.000
 M1V  H35  CMD  H33  107.95  3.000
 M1V  H34  CMD  H33  107.11  3.000
 M1V  H35  CMD  C2D  111.25  3.000
 M1V  H34  CMD  C2D  111.16  3.000
 M1V  H33  CMD  C2D  111.39  3.000
 M1V  H10  ND   C4D  125.67  3.000
 M1V  H10  ND   C1D  123.04  3.000
 M1V  C4D  ND   C1D  111.18  3.000
 M1V  C3D  C4D  OD   128.13  3.000
 M1V  C3D  C4D  ND   105.90  3.000
 M1V  OD   C4D  ND   125.96  3.000
 M1V  CAD  C3D  C4D  122.14  3.000
 M1V  C4D  C3D  C2D  108.13  3.000
 M1V  CAD  C3D  C2D  129.68  3.000
 M1V  H37  CAD  H36  106.50  3.000
 M1V  H37  CAD  CBD  109.57  3.000
 M1V  H36  CAD  CBD  109.53  3.000
 M1V  H37  CAD  C3D  110.05  3.000
 M1V  H36  CAD  C3D  109.32  3.000
 M1V  CBD  CAD  C3D  111.73  3.000
 M1V  H40  CBD  H39  108.29  3.000
 M1V  H40  CBD  H38  108.03  3.000
 M1V  H39  CBD  H38  107.61  3.000
 M1V  H40  CBD  CAD  110.88  3.000
 M1V  H39  CBD  CAD  111.12  3.000
 M1V  H38  CBD  CAD  110.79  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  OD   C4D  ND   C1D   180.00   0.0  0
 M1V  CONST_18  H19  NB   C1B  C2B   180.00   0.0  0
 M1V  CONST_20  H10  ND   C4D  C3D   180.00   0.0  0
 M1V  Var_01    C1B  CHA  C4A  NA      5.18  30.0  2
 M1V  Var_02    NB   C1B  CHA  C4A    20.24  30.0  3
 M1V  Var_03    C1C  CHB  C4B  C3B  -177.74  30.0  2
 M1V  Var_04    C2C  C1C  CHB  C4B  -174.05  30.0  2
 M1V  Var_05    C1D  CHC  C4C  C3C  -167.61  30.0  2
 M1V  Var_06    C2D  C1D  CHC  C4C  -178.92  30.0  2
 M1V  Var_07    CBA  CAA  C3A  C2A    96.59  30.0  3
 M1V  Var_08    CBB  CAB  C3B  C2B    82.71  30.0  2
 M1V  Var_09    CBC  CAC  C2C  C1C   -85.43  30.0  3
 M1V  Var_10    CBD  CAD  C3D  C2D    87.42  30.0  3
 M1V  Var_11    H1   CMA  C2A  C1A    56.53  30.0  3
 M1V  Var_12    H11  CMB  C2B  C1B   100.96  30.0  2
 M1V  Var_13    H27  CMC  C3C  C2C  -113.11  30.0  3
 M1V  Var_14    H33  CMD  C2D  C1D   -56.44  30.0  3
 M1V  Var_15    CGB  CBB  CAB  C3B   179.99  30.0  3
 M1V  Var_16    CGC  CBC  CAC  C2C  -178.98  30.0  1
 M1V  Var_17    H6   CBA  CAA  C3A   -60.49  30.0  3
 M1V  Var_18    H38  CBD  CAD  C3D   -63.31  30.0  3
 M1V  Var_19    O1B  CGB  CBB  CAB    -6.76  30.0  3
 M1V  Var_20    O2C  CGC  CBC  CAC    -4.37  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  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  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-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  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-6  CBC  0.020
 M1V  plan-6  CGC  0.020
 M1V  plan-6  O2C  0.020
 M1V  plan-6  O1C  0.020

