# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  4 12:14:35 2021
#   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  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_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  -0.430  18.1763  -12.1950   2.1671
 MBV  C1    C  C     0   0.511  17.0180  -12.5322   2.3072
 MBV  N1    N  NH1   0  -0.769  16.2113  -12.2218   3.3716
 MBV  C4    C  C     0   0.454  14.9423  -12.7143   3.1946
 MBV  C2    C  C     0  -0.095  16.1792  -13.3343   1.3856
 MBV  C3    C  C     0   0.069  14.9435  -13.4244   1.9117
 MBV  C1A   C  CH3   0  -0.739  16.7287  -13.8965   0.1282
 MBV  C2A   C  CH2   0  -0.547  13.7655  -14.1710   1.3872
 MBV  C5    C  C1    0  -0.488  13.8893  -12.5348   4.0220
 MBV  C6    C  CR5   0   0.305  13.9278  -11.8669   5.2931
 MBV  N2    N  N     0  -0.611  15.0422  -11.6332   5.9579
 MBV  C9    C  CR5   0   0.302  14.6728  -10.9948   7.1237
 MBV  C7    C  CR5   0   0.013  12.7634  -11.3769   6.0089
 MBV  C8    C  CR5   0   0.025  13.2376  -10.8090   7.1549
 MBV  C1B   C  CH2   0  -0.563  11.3519  -11.4153   5.5229
 MBV  C6B   C  CH3   0  -0.764  12.4677  -10.1218   8.2276
 MBV  C10   C  C1    0  -0.467  15.5665  -10.6596   8.1106
 MBV  C11   C  CR5   0   0.373  16.9416  -10.9681   8.0979
 MBV  N3    N  NR15  0  -0.768  17.5018  -11.7165   7.1020
 MBV  C14   C  CR5   0   0.387  18.8272  -11.8693   7.3071
 MBV  C12   C  CR5   0  -0.011  17.9686  -10.6365   8.9976
 MBV  C13   C  CR5   0   0.016  19.1500  -11.1959   8.4966
 MBV  C6C   C  CH3   0  -0.762  17.8290   -9.8333  10.2441
 MBV  C1C   C  CH2   0  -0.560  20.5102  -11.0983   9.1041
 MBV  C15   C  C1    0  -0.467  19.6904  -12.5917   6.4202
 MBV  C16   C  CR5   0   0.427  19.3180  -13.5179   5.5094
 MBV  N4    N  NR15  0  -0.781  18.0549  -14.0523   5.3362
 MBV  C19   C  CR5   0   0.506  18.0522  -14.9795   4.3177
 MBV  C17   C  CR5   0   0.080  20.1698  -14.1238   4.4850
 MBV  C18   C  CR5   0  -0.085  19.4166  -14.9683   3.7541
 MBV  C2D   C  CH2   0  -0.549  21.5884  -13.7282   4.2560
 MBV  C1D   C  CH3   0  -0.740  19.7686  -15.7691   2.5571
 MBV  O20   O  O     0  -0.432  17.1033  -15.6610   3.9867
 MBV  C3A   C  CH3   0  -0.650  13.6096  -15.5382   2.0548
 MBV  C2B   C  CH2   0  -0.530  10.9330  -10.1177   4.8058
 MBV  C3B   C  C     0   0.531  11.7870   -9.8386   3.6013
 MBV  O4B   O  OH1   0  -0.593  11.5016  -10.6529   2.5871
 MBV  O5B   O  O     0  -0.439  12.6472   -8.9958   3.5426
 MBV  C2C   C  CH2   0  -0.551  21.1783   -9.7575   8.7691
 MBV  C3C   C  C     0   0.534  22.5186   -9.5523   9.4209
 MBV  O4C   O  OH1   0  -0.591  23.3140  -10.6079   9.2842
 MBV  O5C   O  O     0  -0.445  22.8586   -8.5445   9.9902
 MBV  C3D   C  CH3   0  -0.647  21.6969  -12.4743   3.3875
 MBV  HN1   H  HNH1  0   0.407  16.4762  -11.6452   4.1533
 MBV  H1A1  H  HCH3  0   0.249  15.9552  -14.3631  -0.4787
 MBV  H1A2  H  HCH3  0   0.251  17.2130  -13.1253  -0.4725
 MBV  H1A3  H  HCH3  0   0.253  17.4855  -14.6563   0.3364
 MBV  H2A1  H  HCH2  0   0.242  12.8546  -13.5845   1.5323
 MBV  H2A2  H  HCH2  0   0.255  13.8709  -14.3024   0.3091
 MBV  HC5   H  H     0   0.265  12.9329  -12.9155   3.6896
 MBV  H1B1  H  HCH2  0   0.262  11.1913  -12.2697   4.8621
 MBV  H1B2  H  HCH2  0   0.270  10.6690  -11.5544   6.3631
 MBV  H6B1  H  HCH3  0   0.250  11.4016  -10.3321   8.1505
 MBV  H6B2  H  HCH3  0   0.249  12.7915  -10.4295   9.2222
 MBV  H6B3  H  HCH3  0   0.254  12.5907   -9.0382   8.1707
 MBV  H10   H  H     0   0.272  15.1916  -10.1361   8.9825
 MBV  HN3   H  HNR5  0   0.417  16.9362  -11.9787   6.2996
 MBV  H6C1  H  HCH3  0   0.251  18.4104  -10.2645  11.0600
 MBV  H6C2  H  HCH3  0   0.254  18.1842   -8.8106  10.1022
 MBV  H6C3  H  HCH3  0   0.253  16.7938   -9.7719  10.5770
 MBV  H1C1  H  HCH2  0   0.264  20.4362  -11.2076  10.1893
 MBV  H1C2  H  HCH2  0   0.261  21.1327  -11.9235   8.7563
 MBV  H15   H  H     0   0.267  20.7451  -12.3564   6.4806
 MBV  HN4   H  HNR5  0   0.400  17.3240  -14.0345   6.0298
 MBV  H2D1  H  HCH2  0   0.255  22.1202  -14.5512   3.7753
 MBV  H2D2  H  HCH2  0   0.248  22.0932  -13.5605   5.2102
 MBV  H1D1  H  HCH3  0   0.248  20.8411  -15.7724   2.3717
 MBV  H1D2  H  HCH3  0   0.250  19.4384  -16.8036   2.6583
 MBV  H1D3  H  HCH3  0   0.254  19.2827  -15.3631   1.6666
 MBV  H3A1  H  HCH3  0   0.234  12.7636  -16.0770   1.6282
 MBV  H3A2  H  HCH3  0   0.232  14.5052  -16.1435   1.9155
 MBV  H3A3  H  HCH3  0   0.227  13.4394  -15.4423   3.1269
 MBV  H2B1  H  HCH2  0   0.276   9.8869  -10.1978   4.5027
 MBV  H2B2  H  HCH2  0   0.265  11.0221   -9.2774   5.4930
 MBV  H4B   H  HOH1  0   0.477  12.0950  -10.4715   1.8430
 MBV  H2C1  H  HCH2  0   0.282  21.3191   -9.6839   7.6859
 MBV  H2C2  H  HCH2  0   0.273  20.5346   -8.9274   9.0586
 MBV  H4C   H  HOH1  0   0.482  24.1691  -10.4349   9.7059
 MBV  H3D1  H  HCH3  0   0.233  22.7414  -12.1999   3.2410
 MBV  H3D2  H  HCH3  0   0.233  21.2459  -12.6390   2.4095
 MBV  H3D3  H  HCH3  0   0.226  21.1866  -11.6283   3.8468

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    1.346  0.020  1.346
 MBV  C2   C1A   single    1.483  0.020  1.483
 MBV  C3   C2A   single    1.490  0.020  1.490
 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    1.436  0.020  1.436
 MBV  C5   HC5   single    0.930  0.020  1.080
 MBV  C6   N2    double    1.318  0.020  1.318
 MBV  C6   C7    single    1.452  0.020  1.452
 MBV  N2   C9    single    1.380  0.020  1.380
 MBV  C9   C8    single    1.447  0.020  1.447
 MBV  C9   C10   double    1.373  0.020  1.373
 MBV  C7   C8    double    1.364  0.020  1.364
 MBV  C7   C1B   single    1.493  0.020  1.493
 MBV  C8   C6B   single    1.489  0.020  1.489
 MBV  C1B  C2B   single    1.541  0.020  1.541
 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    1.409  0.020  1.409
 MBV  C10  H10   single    0.930  0.020  1.080
 MBV  C11  N3    aromatic  1.366  0.020  1.366
 MBV  C11  C12   aromatic  1.405  0.020  1.405
 MBV  N3   C14   aromatic  1.350  0.020  1.350
 MBV  N3   HN3   single    0.860  0.020  1.020
 MBV  C14  C13   aromatic  1.405  0.020  1.405
 MBV  C14  C15   single    1.433  0.020  1.433
 MBV  C12  C13   aromatic  1.400  0.020  1.400
 MBV  C12  C6C   single    1.489  0.020  1.489
 MBV  C13  C1C   single    1.493  0.020  1.493
 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    1.535  0.020  1.535
 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    1.382  0.020  1.382
 MBV  C16  C17   single    1.464  0.020  1.464
 MBV  N4   C19   single    1.377  0.020  1.377
 MBV  N4   HN4   single    0.860  0.020  1.020
 MBV  C19  C18   single    1.476  0.020  1.476
 MBV  C19  O20   double    1.214  0.020  1.214
 MBV  C17  C18   double    1.347  0.020  1.347
 MBV  C17  C2D   single    1.490  0.020  1.490
 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    1.503  0.020  1.503
 MBV  C2B  H2B1  single    0.970  0.020  1.090
 MBV  C2B  H2B2  single    0.970  0.020  1.090
 MBV  C3B  O4B   single    1.332  0.020  1.332
 MBV  C3B  O5B   double    1.206  0.020  1.206
 MBV  O4B  H4B   single    0.850  0.020  0.980
 MBV  C2C  C3C   single    1.504  0.020  1.504
 MBV  C2C  H2C1  single    0.970  0.020  1.090
 MBV  C2C  H2C2  single    0.970  0.020  1.090
 MBV  C3C  O4C   single    1.329  0.020  1.329
 MBV  C3C  O5C   double    1.206  0.020  1.206
 MBV  O4C  H4C   single    0.850  0.020  0.980
 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    105.80  3.000
 MBV  C2    C1   O1    128.20  3.000
 MBV  N1    C1   O1    126.00  3.000
 MBV  HN1   N1   C4    123.29  3.000
 MBV  HN1   N1   C1    125.28  3.000
 MBV  C4    N1   C1    111.26  3.000
 MBV  C5    C4   C3    126.92  3.000
 MBV  C5    C4   N1    126.43  3.000
 MBV  C3    C4   N1    106.61  3.000
 MBV  C1A   C2   C3    130.26  3.000
 MBV  C1A   C2   C1    121.52  3.000
 MBV  C3    C2   C1    108.22  3.000
 MBV  C2A   C3   C2    128.44  3.000
 MBV  C2A   C3   C4    123.37  3.000
 MBV  C2    C3   C4    108.08  3.000
 MBV  H1A3  C1A  H1A2  106.80  3.000
 MBV  H1A3  C1A  H1A1  107.49  3.000
 MBV  H1A2  C1A  H1A1  108.16  3.000
 MBV  H1A3  C1A  C2    111.02  3.000
 MBV  H1A2  C1A  C2    111.31  3.000
 MBV  H1A1  C1A  C2    111.84  3.000
 MBV  H2A2  C2A  H2A1  106.03  3.000
 MBV  H2A2  C2A  C3A   109.48  3.000
 MBV  H2A1  C2A  C3A   109.68  3.000
 MBV  H2A2  C2A  C3    109.38  3.000
 MBV  H2A1  C2A  C3    110.08  3.000
 MBV  C3A   C2A  C3    112.01  3.000
 MBV  HC5   C5   C6    117.34  3.000
 MBV  HC5   C5   C4    117.00  3.000
 MBV  C6    C5   C4    125.65  3.000
 MBV  C7    C6   N2    111.68  3.000
 MBV  C7    C6   C5    124.86  3.000
 MBV  N2    C6   C5    123.45  3.000
 MBV  C9    N2   C6    106.36  3.000
 MBV  C10   C9   C8    126.77  3.000
 MBV  C10   C9   N2    123.10  3.000
 MBV  C8    C9   N2    110.07  3.000
 MBV  C1B   C7   C8    127.78  3.000
 MBV  C1B   C7   C6    126.08  3.000
 MBV  C8    C7   C6    106.01  3.000
 MBV  C6B   C8   C7    128.16  3.000
 MBV  C6B   C8   C9    125.99  3.000
 MBV  C7    C8   C9    105.85  3.000
 MBV  H1B2  C1B  H1B1  105.90  3.000
 MBV  H1B2  C1B  C2B   107.19  3.000
 MBV  H1B1  C1B  C2B   109.71  3.000
 MBV  H1B2  C1B  C7    110.13  3.000
 MBV  H1B1  C1B  C7    110.86  3.000
 MBV  C2B   C1B  C7    112.76  3.000
 MBV  H6B3  C6B  H6B2  107.11  3.000
 MBV  H6B3  C6B  H6B1  107.34  3.000
 MBV  H6B2  C6B  H6B1  107.50  3.000
 MBV  H6B3  C6B  C8    111.24  3.000
 MBV  H6B2  C6B  C8    111.93  3.000
 MBV  H6B1  C6B  C8    111.47  3.000
 MBV  H10   C10  C11   116.78  3.000
 MBV  H10   C10  C9    118.09  3.000
 MBV  C11   C10  C9    125.11  3.000
 MBV  C12   C11  N3    107.24  3.000
 MBV  C12   C11  C10   130.97  3.000
 MBV  N3    C11  C10   121.78  3.000
 MBV  HN3   N3   C14   129.59  3.000
 MBV  HN3   N3   C11   119.26  3.000
 MBV  C14   N3   C11   110.73  3.000
 MBV  C15   C14  C13   128.86  3.000
 MBV  C15   C14  N3    123.68  3.000
 MBV  C13   C14  N3    107.46  3.000
 MBV  C6C   C12  C13   126.45  3.000
 MBV  C6C   C12  C11   126.49  3.000
 MBV  C13   C12  C11   107.06  3.000
 MBV  C1C   C13  C12   126.67  3.000
 MBV  C1C   C13  C14   125.83  3.000
 MBV  C12   C13  C14   107.50  3.000
 MBV  H6C3  C6C  H6C2  107.22  3.000
 MBV  H6C3  C6C  H6C1  107.48  3.000
 MBV  H6C2  C6C  H6C1  107.10  3.000
 MBV  H6C3  C6C  C12   112.04  3.000
 MBV  H6C2  C6C  C12   111.46  3.000
 MBV  H6C1  C6C  C12   111.28  3.000
 MBV  H1C2  C1C  H1C1  106.23  3.000
 MBV  H1C2  C1C  C2C   110.06  3.000
 MBV  H1C1  C1C  C2C   109.48  3.000
 MBV  H1C2  C1C  C13   109.93  3.000
 MBV  H1C1  C1C  C13   109.61  3.000
 MBV  C2C   C1C  C13   111.40  3.000
 MBV  H15   C15  C16   117.07  3.000
 MBV  H15   C15  C14   116.29  3.000
 MBV  C16   C15  C14   126.63  3.000
 MBV  C17   C16  N4    106.50  3.000
 MBV  C17   C16  C15   126.52  3.000
 MBV  N4    C16  C15   126.95  3.000
 MBV  HN4   N4   C19   121.29  3.000
 MBV  HN4   N4   C16   124.73  3.000
 MBV  C19   N4   C16   110.77  3.000
 MBV  O20   C19  C18   128.50  3.000
 MBV  O20   C19  N4    125.52  3.000
 MBV  C18   C19  N4    105.98  3.000
 MBV  C2D   C17  C18   127.97  3.000
 MBV  C2D   C17  C16   123.48  3.000
 MBV  C18   C17  C16   108.29  3.000
 MBV  C1D   C18  C17   130.08  3.000
 MBV  C1D   C18  C19   121.57  3.000
 MBV  C17   C18  C19   108.32  3.000
 MBV  H2D2  C2D  H2D1  105.98  3.000
 MBV  H2D2  C2D  C3D   109.72  3.000
 MBV  H2D1  C2D  C3D   109.49  3.000
 MBV  H2D2  C2D  C17   110.26  3.000
 MBV  H2D1  C2D  C17   109.35  3.000
 MBV  C3D   C2D  C17   111.86  3.000
 MBV  H1D3  C1D  H1D2  107.07  3.000
 MBV  H1D3  C1D  H1D1  107.49  3.000
 MBV  H1D2  C1D  H1D1  108.14  3.000
 MBV  H1D3  C1D  C18   110.59  3.000
 MBV  H1D2  C1D  C18   111.43  3.000
 MBV  H1D1  C1D  C18   111.91  3.000
 MBV  H3A3  C3A  H3A2  107.64  3.000
 MBV  H3A3  C3A  H3A1  107.89  3.000
 MBV  H3A2  C3A  H3A1  108.25  3.000
 MBV  H3A3  C3A  C2A   111.51  3.000
 MBV  H3A2  C3A  C2A   110.91  3.000
 MBV  H3A1  C3A  C2A   110.50  3.000
 MBV  H2B2  C2B  H2B1  108.06  3.000
 MBV  H2B2  C2B  C3B   108.42  3.000
 MBV  H2B1  C2B  C3B   109.61  3.000
 MBV  H2B2  C2B  C1B   109.50  3.000
 MBV  H2B1  C2B  C1B   109.14  3.000
 MBV  C3B   C2B  C1B   112.03  3.000
 MBV  O5B   C3B  O4B   122.91  3.000
 MBV  O5B   C3B  C2B   125.05  3.000
 MBV  O4B   C3B  C2B   112.03  3.000
 MBV  H4B   O4B  C3B   109.83  3.000
 MBV  H2C2  C2C  H2C1  106.72  3.000
 MBV  H2C2  C2C  C3C   107.89  3.000
 MBV  H2C1  C2C  C3C   107.75  3.000
 MBV  H2C2  C2C  C1C   110.51  3.000
 MBV  H2C1  C2C  C1C   109.30  3.000
 MBV  C3C   C2C  C1C   114.35  3.000
 MBV  O5C   C3C  O4C   122.92  3.000
 MBV  O5C   C3C  C2C   124.71  3.000
 MBV  O4C   C3C  C2C   112.35  3.000
 MBV  H4C   O4C  C3C   109.97  3.000
 MBV  H3D3  C3D  H3D2  107.58  3.000
 MBV  H3D3  C3D  H3D1  108.06  3.000
 MBV  H3D2  C3D  H3D1  108.31  3.000
 MBV  H3D3  C3D  C2D   111.35  3.000
 MBV  H3D2  C3D  C2D   110.89  3.000
 MBV  H3D1  C3D  C2D   110.53  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  C6    C5   C4   N1      0.00   0.0  0
 MBV  CONST_18  C6    C5   C4   C3    180.00   0.0  0
 MBV  CONST_19  O20   C19  N4   C16   180.00   0.0  0
 MBV  CONST_20  HN3   N3   C11  C12   180.00   0.0  0
 MBV  CONST_21  HN1   N1   C1   C2    180.00   0.0  0
 MBV  CONST_23  HC5   C5   C4   N1    180.00   0.0  0
 MBV  CONST_24  H4B   O4B  C3B  C2B   180.00   0.0  0
 MBV  CONST_25  H4C   O4C  C3C  C2C   180.00   0.0  0
 MBV  Var_01    C11   C10  C9   N2     -3.00   0.0  2
 MBV  Var_02    N4    C16  C15  C14    -6.86   0.0  2
 MBV  Var_03    N2    C6   C5   C4    -17.21  30.0  2
 MBV  Var_04    N3    C11  C10  C9     -3.82  30.0  2
 MBV  Var_05    C16   C15  C14  N3    -20.33  30.0  2
 MBV  Var_06    C3A   C2A  C3   C4    -78.44  30.0  3
 MBV  Var_07    C2B   C1B  C7   C6    -93.46  30.0  3
 MBV  Var_08    C2C   C1C  C13  C14    99.18  30.0  2
 MBV  Var_09    C3D   C2D  C17  C16   -82.12  30.0  3
 MBV  Var_10    H1A1  C1A  C2   C1   -173.80  30.0  3
 MBV  Var_11    H6B1  C6B  C8   C9   -165.47  30.0  3
 MBV  Var_12    H6C1  C6C  C12  C11   138.32  30.0  2
 MBV  Var_13    H1D1  C1D  C18  C19  -170.84  30.0  3
 MBV  Var_14    C3B   C2B  C1B  C7     60.09  30.0  3
 MBV  Var_15    C3C   C2C  C1C  C13   176.32  30.0  3
 MBV  Var_16    H3A1  C3A  C2A  C3   -177.96  30.0  3
 MBV  Var_17    H3D1  C3D  C2D  C17   179.52  30.0  3
 MBV  Var_18    O4B   C3B  C2B  C1B    73.58  30.0  3
 MBV  Var_19    O4C   C3C  C2C  C1C    47.63  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  C6   0.020
 MBV  plan-1  HN1  0.020
 MBV  plan-1  HC5  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-2  C11  0.020
 MBV  plan-2  H10  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  C14  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  H15  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-5  H4B  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
 MBV  plan-6  H4C  0.020

