# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun  7 17:08:15 2020
#   Inital geometry file: a 214 line input string
#   Ligand name: 3-[(5Z)-5-[[4-(2-carboxyethyl)-5-[(Z)-(3-ethyl-4-methyl-5-oxo-pyrrol-2-ylidene)methyl]-3-methyl-1H-pyrrol-2-yl]methylidene]-2-[(Z)-(3-ethyl-4-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-pyrrol-3-yl]propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC1=C(C)C(=O)N\C1=C/c2[nH]c(\C=C3/N=C(\C=C4/NC(=O)C(=C4CC)C)C(=C3C)CCC(O)=O)c(C)c2CCC(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
 MBV  MBV  '3-[(5Z)-5-[[4-(2-carboxyethyl)-5-[(Z)-(3-ethyl-4-methyl-5-oxo-pyrrol-2-ylidene)methyl]-3-methyl-1H-pyrrol-2-yl]methylidene]-2-[(Z)-(3-ethyl-4-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-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_MBV
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
 MBV  O1    O  O      0  -0.432  18.3903  -12.1729   2.2661
 MBV  C1    C  CR5    0   0.515  17.2178  -12.4775   2.3627
 MBV  N1    N  NR15   0  -0.774  16.3882  -12.1740   3.4106
 MBV  C4    C  CR5    0   0.439  15.1078  -12.6103   3.1733
 MBV  C2    C  CR5    0  -0.107  16.3829  -13.2168   1.3872
 MBV  C3    C  CR5    0   0.070  15.1252  -13.2729   1.8659
 MBV  C1A   C  CH3    0  -0.735  16.9544  -13.7468   0.1249
 MBV  C2A   C  CH2    0  -0.562  13.9262  -13.9174   1.2584
 MBV  C5    C  C1     0  -0.476  14.0298  -12.4180   3.9643
 MBV  C6    C  CR5    0   0.285  14.0237  -11.7579   5.2377
 MBV  N2    N  N      0  -0.608  15.1147  -11.4539   5.9170
 MBV  C9    C  CR5    0   0.295  14.6853  -10.8197   7.0649
 MBV  C7    C  CR5    0   0.031  12.8148  -11.3360   5.9302
 MBV  C8    C  CR5    0   0.014  13.2401  -10.7175   7.0683
 MBV  C1B   C  CH2    0  -0.541  11.4033  -11.5277   5.4753
 MBV  C6B   C  CH3    0  -0.764  12.4229  -10.0902   8.1450
 MBV  C10   C  C1     0  -0.465  15.5216  -10.4144   8.0731
 MBV  C11   C  CR5    0   0.374  16.9103  -10.6506   8.1390
 MBV  N3    N  NR15   0  -0.771  17.5662  -11.3875   7.1989
 MBV  C14   C  CR5    0   0.366  18.8916  -11.4611   7.4764
 MBV  C12   C  CR5    0  -0.004  17.8660  -10.2461   9.0807
 MBV  C13   C  CR5    0  -0.012  19.1136  -10.7397   8.6643
 MBV  C6C   C  CH3    0  -0.753  17.6164   -9.4450  10.3115
 MBV  C1C   C  CH2    0  -0.492  20.3675  -10.5184   9.4570
 MBV  C15   C  C1     0  -0.462  19.7906  -12.1797   6.6179
 MBV  C16   C  CR5    0   0.408  19.4593  -13.1675   5.7577
 MBV  N4    N  NR15   0  -0.785  18.2222  -13.7753   5.6134
 MBV  C19   C  CR5    0   0.501  18.2638  -14.7427   4.6362
 MBV  C17   C  CR5    0   0.086  20.3375  -13.7794   4.7607
 MBV  C18   C  CR5    0  -0.089  19.6238  -14.6908   4.0702
 MBV  C2D   C  CH2    0  -0.570  21.7406  -13.3395   4.5139
 MBV  C1D   C  CH3    0  -0.740  20.0103  -15.5140   2.8987
 MBV  O20   O  O      0  -0.442  17.3472  -15.4836   4.3361
 MBV  C3A   C  CH3    0  -0.653  13.6482  -15.3005   1.8491
 MBV  C2B   C  CH2    0  -0.542  10.9071  -10.4610   4.4903
 MBV  C3B   C  C      0   0.422  11.3072  -10.6960   3.0219
 MBV  O4B   O  OC    -1  -0.610  11.0883  -11.8412   2.5665
 MBV  O5B   O  O      0  -0.614  11.7715   -9.7272   2.3915
 MBV  C2C   C  CH2    0  -0.610  21.7062  -10.6645   8.7460
 MBV  C3C   C  C      0   0.419  22.2565  -12.0976   8.6124
 MBV  O4C   O  OC    -1  -0.619  23.1250  -12.2684   7.7282
 MBV  O5C   O  O      0  -0.593  21.8365  -12.9557   9.4105
 MBV  C3D   C  CH3    0  -0.638  21.8040  -12.1069   3.6106
 MBV  HN1   H  HNR5   0   0.407  16.6407  -11.6349   4.2226
 MBV  H1A1  H  HCH3   0   0.250  16.1929  -14.2086  -0.5006
 MBV  H1A2  H  HCH3   0   0.250  17.4365  -12.9580  -0.4548
 MBV  H1A3  H  HCH3   0   0.247  17.7184  -14.5012   0.3266
 MBV  H2A1  H  HCH2   0   0.260  13.0527  -13.2745   1.3964
 MBV  H2A2  H  HCH2   0   0.250  14.0758  -14.0086   0.1810
 MBV  HC5   H  H      0   0.274  13.0724  -12.7362   3.5748
 MBV  H1B1  H  HCH2   0   0.234  11.2770  -12.5144   5.0234
 MBV  H1B2  H  HCH2   0   0.237  10.7591  -11.5240   6.3570
 MBV  H6B1  H  HCH3   0   0.250  11.3988   -9.9167   7.8182
 MBV  H6B2  H  HCH3   0   0.250  12.3811  -10.7188   9.0372
 MBV  H6B3  H  HCH3   0   0.245  12.8343   -9.1273   8.4514
 MBV  H10   H  H      0   0.264  15.0789   -9.8904   8.9117
 MBV  HN3   H  HNR5   0   0.417  17.0797  -11.6856   6.3615
 MBV  H6C1  H  HCH3   0   0.248  18.2455   -8.5527  10.3355
 MBV  H6C2  H  HCH3   0   0.247  16.5810   -9.1159  10.3865
 MBV  H6C3  H  HCH3   0   0.249  17.8460  -10.0167  11.2130
 MBV  H1C1  H  HCH2   0   0.227  20.3034   -9.5097   9.8754
 MBV  H1C2  H  HCH2   0   0.241  20.3644  -11.1877  10.3222
 MBV  H15   H  H      0   0.271  20.8315  -11.8965   6.6431
 MBV  HN4   H  HNR5   0   0.397  17.4920  -13.7587   6.3078
 MBV  H2D1  H  HCH2   0   0.250  22.2937  -14.1572   4.0472
 MBV  H2D2  H  HCH2   0   0.264  22.2448  -13.1291   5.4600
 MBV  H1D1  H  HCH3   0   0.246  21.0864  -15.5051   2.7339
 MBV  H1D2  H  HCH3   0   0.249  19.6929  -16.5510   3.0144
 MBV  H1D3  H  HCH3   0   0.248  19.5363  -15.1306   1.9916
 MBV  H3A1  H  HCH3   0   0.234  12.7901  -15.7595   1.3578
 MBV  H3A2  H  HCH3   0   0.228  14.5065  -15.9601   1.7194
 MBV  H3A3  H  HCH3   0   0.226  13.4311  -15.2433   2.9156
 MBV  H2B1  H  HCH2   0   0.228   9.8116  -10.4554   4.5256
 MBV  H2B2  H  HCH2   0   0.206  11.2311   -9.4731   4.8262
 MBV  H2C1  H  HCH2   0   0.221  21.6882  -10.1691   7.7713
 MBV  H2C2  H  HCH2   0   0.250  22.4505  -10.1085   9.3281
 MBV  H3D1  H  HCH3   0   0.231  22.8392  -11.8109   3.4405
 MBV  H3D2  H  HCH3   0   0.225  21.3419  -12.3069   2.6447
 MBV  H3D3  H  HCH3   0   0.216  21.2818  -11.2612   4.0573

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
 MBV  O1   C1    double    1.215  0.020  1.215
 MBV  C1   N1    single    1.371  0.020  1.371
 MBV  C1   C2    single    1.482  0.020  1.482
 MBV  N1   C4    single    1.373  0.020  1.373
 MBV  N1   HN1   single    0.860  0.020  1.020
 MBV  C4   C3    single    1.466  0.020  1.466
 MBV  C4   C5    double    1.351  0.020  1.351
 MBV  C2   C3    double    1.347  0.020  1.347
 MBV  C2   C1A   single    1.484  0.020  1.484
 MBV  C3   C2A   single    1.491  0.020  1.491
 MBV  C1A  H1A1  single    0.970  0.020  1.090
 MBV  C1A  H1A2  single    0.970  0.020  1.090
 MBV  C1A  H1A3  single    0.970  0.020  1.090
 MBV  C2A  C3A   single    1.529  0.020  1.529
 MBV  C2A  H2A1  single    0.970  0.020  1.090
 MBV  C2A  H2A2  single    0.970  0.020  1.090
 MBV  C5   C6    single    1.434  0.020  1.434
 MBV  C5   HC5   single    0.930  0.020  1.080
 MBV  C6   N2    double    1.321  0.020  1.321
 MBV  C6   C7    single    1.456  0.020  1.456
 MBV  N2   C9    single    1.380  0.020  1.380
 MBV  C9   C8    single    1.449  0.020  1.449
 MBV  C9   C10   double    1.371  0.020  1.371
 MBV  C7   C8    double    1.363  0.020  1.363
 MBV  C7   C1B   single    1.495  0.020  1.495
 MBV  C8   C6B   single    1.490  0.020  1.490
 MBV  C1B  C2B   single    1.534  0.020  1.534
 MBV  C1B  H1B1  single    0.970  0.020  1.090
 MBV  C1B  H1B2  single    0.970  0.020  1.090
 MBV  C6B  H6B1  single    0.970  0.020  1.090
 MBV  C6B  H6B2  single    0.970  0.020  1.090
 MBV  C6B  H6B3  single    0.970  0.020  1.090
 MBV  C10  C11   single    1.410  0.020  1.410
 MBV  C10  H10   single    0.930  0.020  1.080
 MBV  C11  N3    aromatic  1.363  0.020  1.363
 MBV  C11  C12   aromatic  1.401  0.020  1.401
 MBV  N3   C14   aromatic  1.356  0.020  1.356
 MBV  N3   HN3   single    0.860  0.020  1.020
 MBV  C14  C13   aromatic  1.407  0.020  1.407
 MBV  C14  C15   single    1.436  0.020  1.436
 MBV  C12  C13   aromatic  1.405  0.020  1.405
 MBV  C12  C6C   single    1.490  0.020  1.490
 MBV  C13  C1C   single    1.500  0.020  1.500
 MBV  C6C  H6C1  single    0.970  0.020  1.090
 MBV  C6C  H6C2  single    0.970  0.020  1.090
 MBV  C6C  H6C3  single    0.970  0.020  1.090
 MBV  C1C  C2C   single    1.523  0.020  1.523
 MBV  C1C  H1C1  single    0.970  0.020  1.090
 MBV  C1C  H1C2  single    0.970  0.020  1.090
 MBV  C15  C16   double    1.351  0.020  1.351
 MBV  C15  H15   single    0.930  0.020  1.080
 MBV  C16  N4    single    1.386  0.020  1.386
 MBV  C16  C17   single    1.463  0.020  1.463
 MBV  N4   C19   single    1.376  0.020  1.376
 MBV  N4   HN4   single    0.860  0.020  1.020
 MBV  C19  C18   single    1.474  0.020  1.474
 MBV  C19  O20   double    1.216  0.020  1.216
 MBV  C17  C18   double    1.348  0.020  1.348
 MBV  C17  C2D   single    1.491  0.020  1.491
 MBV  C18  C1D   single    1.483  0.020  1.483
 MBV  C2D  C3D   single    1.529  0.020  1.529
 MBV  C2D  H2D1  single    0.970  0.020  1.090
 MBV  C2D  H2D2  single    0.970  0.020  1.090
 MBV  C1D  H1D1  single    0.970  0.020  1.090
 MBV  C1D  H1D2  single    0.970  0.020  1.090
 MBV  C1D  H1D3  single    0.970  0.020  1.090
 MBV  C3A  H3A1  single    0.970  0.020  1.090
 MBV  C3A  H3A2  single    0.970  0.020  1.090
 MBV  C3A  H3A3  single    0.970  0.020  1.090
 MBV  C2B  C3B   single    1.540  0.020  1.540
 MBV  C2B  H2B1  single    0.970  0.020  1.090
 MBV  C2B  H2B2  single    0.970  0.020  1.090
 MBV  C3B  O4B   deloc     1.252  0.020  1.252
 MBV  C3B  O5B   deloc     1.246  0.020  1.246
 MBV  C2C  C3C   single    1.541  0.020  1.541
 MBV  C2C  H2C1  single    0.970  0.020  1.090
 MBV  C2C  H2C2  single    0.970  0.020  1.090
 MBV  C3C  O4C   deloc     1.251  0.020  1.251
 MBV  C3C  O5C   deloc     1.245  0.020  1.245
 MBV  C3D  H3D1  single    0.970  0.020  1.090
 MBV  C3D  H3D2  single    0.970  0.020  1.090
 MBV  C3D  H3D3  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
 MBV  C2    C1   N1    105.83  3.000
 MBV  C2    C1   O1    128.05  3.000
 MBV  N1    C1   O1    126.11  3.000
 MBV  HN1   N1   C4    122.91  3.000
 MBV  HN1   N1   C1    125.69  3.000
 MBV  C4    N1   C1    111.21  3.000
 MBV  C5    C4   C3    126.59  3.000
 MBV  C5    C4   N1    126.70  3.000
 MBV  C3    C4   N1    106.66  3.000
 MBV  C1A   C2   C3    130.33  3.000
 MBV  C1A   C2   C1    121.43  3.000
 MBV  C3    C2   C1    108.24  3.000
 MBV  C2A   C3   C2    128.63  3.000
 MBV  C2A   C3   C4    123.33  3.000
 MBV  C2    C3   C4    108.01  3.000
 MBV  H1A3  C1A  H1A2  106.76  3.000
 MBV  H1A3  C1A  H1A1  107.61  3.000
 MBV  H1A2  C1A  H1A1  108.09  3.000
 MBV  H1A3  C1A  C2    111.04  3.000
 MBV  H1A2  C1A  C2    111.35  3.000
 MBV  H1A1  C1A  C2    111.78  3.000
 MBV  H2A2  C2A  H2A1  106.46  3.000
 MBV  H2A2  C2A  C3A   109.30  3.000
 MBV  H2A1  C2A  C3A   109.74  3.000
 MBV  H2A2  C2A  C3    109.16  3.000
 MBV  H2A1  C2A  C3    109.69  3.000
 MBV  C3A   C2A  C3    112.32  3.000
 MBV  HC5   C5   C6    116.83  3.000
 MBV  HC5   C5   C4    116.98  3.000
 MBV  C6    C5   C4    126.07  3.000
 MBV  C7    C6   N2    112.01  3.000
 MBV  C7    C6   C5    124.01  3.000
 MBV  N2    C6   C5    123.99  3.000
 MBV  C9    N2   C6    106.05  3.000
 MBV  C10   C9   C8    125.86  3.000
 MBV  C10   C9   N2    123.90  3.000
 MBV  C8    C9   N2    110.17  3.000
 MBV  C1B   C7   C8    127.35  3.000
 MBV  C1B   C7   C6    127.02  3.000
 MBV  C8    C7   C6    105.64  3.000
 MBV  C6B   C8   C7    128.54  3.000
 MBV  C6B   C8   C9    125.34  3.000
 MBV  C7    C8   C9    106.09  3.000
 MBV  H1B2  C1B  H1B1  105.60  3.000
 MBV  H1B2  C1B  C2B   108.98  3.000
 MBV  H1B1  C1B  C2B   108.97  3.000
 MBV  H1B2  C1B  C7    108.11  3.000
 MBV  H1B1  C1B  C7    110.53  3.000
 MBV  C2B   C1B  C7    114.29  3.000
 MBV  H6B3  C6B  H6B2  107.03  3.000
 MBV  H6B3  C6B  H6B1  107.36  3.000
 MBV  H6B2  C6B  H6B1  107.51  3.000
 MBV  H6B3  C6B  C8    111.57  3.000
 MBV  H6B2  C6B  C8    111.65  3.000
 MBV  H6B1  C6B  C8    111.47  3.000
 MBV  H10   C10  C11   116.57  3.000
 MBV  H10   C10  C9    117.57  3.000
 MBV  C11   C10  C9    125.84  3.000
 MBV  C12   C11  N3    106.94  3.000
 MBV  C12   C11  C10   130.89  3.000
 MBV  N3    C11  C10   122.16  3.000
 MBV  HN3   N3   C14   128.49  3.000
 MBV  HN3   N3   C11   119.88  3.000
 MBV  C14   N3   C11   111.01  3.000
 MBV  C15   C14  C13   131.49  3.000
 MBV  C15   C14  N3    121.11  3.000
 MBV  C13   C14  N3    107.40  3.000
 MBV  C6C   C12  C13   125.63  3.000
 MBV  C6C   C12  C11   126.60  3.000
 MBV  C13   C12  C11   107.76  3.000
 MBV  C1C   C13  C12   122.28  3.000
 MBV  C1C   C13  C14   130.81  3.000
 MBV  C12   C13  C14   106.87  3.000
 MBV  H6C3  C6C  H6C2  107.53  3.000
 MBV  H6C3  C6C  H6C1  106.77  3.000
 MBV  H6C2  C6C  H6C1  107.41  3.000
 MBV  H6C3  C6C  C12   111.43  3.000
 MBV  H6C2  C6C  C12   112.26  3.000
 MBV  H6C1  C6C  C12   111.17  3.000
 MBV  H1C2  C1C  H1C1  105.16  3.000
 MBV  H1C2  C1C  C2C   108.24  3.000
 MBV  H1C1  C1C  C2C   108.58  3.000
 MBV  H1C2  C1C  C13   108.99  3.000
 MBV  H1C1  C1C  C13   106.81  3.000
 MBV  C2C   C1C  C13   118.30  3.000
 MBV  H15   C15  C16   116.32  3.000
 MBV  H15   C15  C14   117.30  3.000
 MBV  C16   C15  C14   126.37  3.000
 MBV  C17   C16  N4    106.35  3.000
 MBV  C17   C16  C15   126.34  3.000
 MBV  N4    C16  C15   127.29  3.000
 MBV  HN4   N4   C19   121.53  3.000
 MBV  HN4   N4   C16   124.59  3.000
 MBV  C19   N4   C16   110.82  3.000
 MBV  O20   C19  C18   128.47  3.000
 MBV  O20   C19  N4    125.51  3.000
 MBV  C18   C19  N4    106.01  3.000
 MBV  C2D   C17  C18   127.80  3.000
 MBV  C2D   C17  C16   123.67  3.000
 MBV  C18   C17  C16   108.31  3.000
 MBV  C1D   C18  C17   129.95  3.000
 MBV  C1D   C18  C19   121.61  3.000
 MBV  C17   C18  C19   108.40  3.000
 MBV  H2D2  C2D  H2D1  106.29  3.000
 MBV  H2D2  C2D  C3D   109.70  3.000
 MBV  H2D1  C2D  C3D   109.28  3.000
 MBV  H2D2  C2D  C17   110.35  3.000
 MBV  H2D1  C2D  C17   109.06  3.000
 MBV  C3D   C2D  C17   111.99  3.000
 MBV  H1D3  C1D  H1D2  107.18  3.000
 MBV  H1D3  C1D  H1D1  107.46  3.000
 MBV  H1D2  C1D  H1D1  108.14  3.000
 MBV  H1D3  C1D  C18   110.36  3.000
 MBV  H1D2  C1D  C18   111.61  3.000
 MBV  H1D1  C1D  C18   111.88  3.000
 MBV  H3A3  C3A  H3A2  107.76  3.000
 MBV  H3A3  C3A  H3A1  107.84  3.000
 MBV  H3A2  C3A  H3A1  108.14  3.000
 MBV  H3A3  C3A  C2A   111.51  3.000
 MBV  H3A2  C3A  C2A   110.98  3.000
 MBV  H3A1  C3A  C2A   110.48  3.000
 MBV  H2B2  C2B  H2B1  106.37  3.000
 MBV  H2B2  C2B  C3B   110.74  3.000
 MBV  H2B1  C2B  C3B   106.93  3.000
 MBV  H2B2  C2B  C1B   109.59  3.000
 MBV  H2B1  C2B  C1B   107.82  3.000
 MBV  C3B   C2B  C1B   114.96  3.000
 MBV  O5B   C3B  O4B   126.35  3.000
 MBV  O5B   C3B  C2B   117.44  3.000
 MBV  O4B   C3B  C2B   116.17  3.000
 MBV  H2C2  C2C  H2C1  104.75  3.000
 MBV  H2C2  C2C  C3C   105.98  3.000
 MBV  H2C1  C2C  C3C   110.48  3.000
 MBV  H2C2  C2C  C1C   107.48  3.000
 MBV  H2C1  C2C  C1C   110.99  3.000
 MBV  C3C   C2C  C1C   116.34  3.000
 MBV  O5C   C3C  O4C   126.39  3.000
 MBV  O5C   C3C  C2C   117.71  3.000
 MBV  O4C   C3C  C2C   115.86  3.000
 MBV  H3D3  C3D  H3D2  107.62  3.000
 MBV  H3D3  C3D  H3D1  107.96  3.000
 MBV  H3D2  C3D  H3D1  108.32  3.000
 MBV  H3D3  C3D  C2D   111.32  3.000
 MBV  H3D2  C3D  C2D   110.99  3.000
 MBV  H3D1  C3D  C2D   110.51  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
 MBV  CONST_01  C13   C14  N3   C11     0.00   0.0  0
 MBV  CONST_02  C14   C13  C12  C11     0.00   0.0  0
 MBV  CONST_03  C13   C12  C11  N3      0.00   0.0  0
 MBV  CONST_04  C12   C13  C14  N3      0.00   0.0  0
 MBV  CONST_05  C12   C11  N3   C14     0.00   0.0  0
 MBV  CONST_06  C2    C1   N1   C4      0.00   0.0  0
 MBV  CONST_07  C18   C19  N4   C16     0.00   0.0  0
 MBV  CONST_08  C14   N3   C11  C10   180.00   0.0  0
 MBV  CONST_09  C13   C12  C11  C10   180.00   0.0  0
 MBV  CONST_10  C15   C14  N3   C11   180.00   0.0  0
 MBV  CONST_11  C1C   C13  C12  C11   180.00   0.0  0
 MBV  CONST_12  C6C   C12  C11  N3    180.00   0.0  0
 MBV  CONST_13  C1C   C13  C14  N3    180.00   0.0  0
 MBV  CONST_14  C6C   C12  C13  C14   180.00   0.0  0
 MBV  CONST_15  C15   C14  C13  C12   180.00   0.0  0
 MBV  CONST_16  C4    N1   C1   O1    180.00   0.0  0
 MBV  CONST_17  O20   C19  N4   C16   180.00   0.0  0
 MBV  CONST_18  HN3   N3   C11  C12   180.00   0.0  0
 MBV  CONST_19  HN1   N1   C1   C2    180.00   0.0  0
 MBV  Var_01    C6    C5   C4   N1     -2.44  30.0  2
 MBV  Var_02    N2    C6   C5   C4    -12.43  30.0  2
 MBV  Var_03    C11   C10  C9   N2     -4.27  30.0  2
 MBV  Var_04    N3    C11  C10  C9     -3.25  30.0  2
 MBV  Var_05    C16   C15  C14  N3    -22.53  30.0  2
 MBV  Var_06    N4    C16  C15  C14    -6.54  30.0  2
 MBV  Var_07    C3A   C2A  C3   C4    -79.07  30.0  3
 MBV  Var_08    C2B   C1B  C7   C6    -83.45  30.0  3
 MBV  Var_09    C2C   C1C  C13  C14    22.79  30.0  2
 MBV  Var_10    C3D   C2D  C17  C16   -81.25  30.0  3
 MBV  Var_11    H1A1  C1A  C2   C1   -176.56  30.0  3
 MBV  Var_12    H6B1  C6B  C8   C9    166.13  30.0  3
 MBV  Var_13    H6C1  C6C  C12  C11  -124.89  30.0  2
 MBV  Var_14    H1D1  C1D  C18  C19  -168.75  30.0  3
 MBV  Var_15    C3B   C2B  C1B  C7     82.41  30.0  3
 MBV  Var_16    C3C   C2C  C1C  C13   -83.10  30.0  3
 MBV  Var_17    H3A1  C3A  C2A  C3   -177.83  30.0  3
 MBV  Var_18    H3D1  C3D  C2D  C17  -179.59  30.0  3
 MBV  Var_19    O4B   C3B  C2B  C1B    49.15  30.0  3
 MBV  Var_20    O4C   C3C  C2C  C1C   160.42  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
 MBV  plan-1  O1   0.020
 MBV  plan-1  C1   0.020
 MBV  plan-1  N1   0.020
 MBV  plan-1  C4   0.020
 MBV  plan-1  C2   0.020
 MBV  plan-1  C3   0.020
 MBV  plan-1  C1A  0.020
 MBV  plan-1  C2A  0.020
 MBV  plan-1  C5   0.020
 MBV  plan-1  HN1  0.020
 MBV  plan-2  C5   0.020
 MBV  plan-2  C6   0.020
 MBV  plan-2  N2   0.020
 MBV  plan-2  C9   0.020
 MBV  plan-2  C7   0.020
 MBV  plan-2  C8   0.020
 MBV  plan-2  C1B  0.020
 MBV  plan-2  C6B  0.020
 MBV  plan-2  C10  0.020
 MBV  plan-3  C10  0.020
 MBV  plan-3  C11  0.020
 MBV  plan-3  N3   0.020
 MBV  plan-3  C14  0.020
 MBV  plan-3  C12  0.020
 MBV  plan-3  C13  0.020
 MBV  plan-3  C6C  0.020
 MBV  plan-3  C1C  0.020
 MBV  plan-3  C15  0.020
 MBV  plan-3  HN3  0.020
 MBV  plan-4  C15  0.020
 MBV  plan-4  C16  0.020
 MBV  plan-4  N4   0.020
 MBV  plan-4  C19  0.020
 MBV  plan-4  C17  0.020
 MBV  plan-4  C18  0.020
 MBV  plan-4  C2D  0.020
 MBV  plan-4  C1D  0.020
 MBV  plan-4  O20  0.020
 MBV  plan-4  HN4  0.020
 MBV  plan-5  C2B  0.020
 MBV  plan-5  C3B  0.020
 MBV  plan-5  O4B  0.020
 MBV  plan-5  O5B  0.020
 MBV  plan-6  C2C  0.020
 MBV  plan-6  C3C  0.020
 MBV  plan-6  O4C  0.020
 MBV  plan-6  O5C  0.020

