# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  3 13:38:55 2022
#   Inital geometry file: a 171 line input string
#   Ligand name: (5P)-2-[(S)-cyclopropyl(4-methylpyridin-2-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-7-[(2-methyl-1H-imidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCn1cc(c2cc(Cn3ccnc3C)cc4C(=O)N(CCc24)[C@@H](C5CC5)c6cc(C)ccn6)c(n1)C(F)(F)F
#
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
 MBU  MBU  "(5P)-2-[(S)-cyclopropyl(4-methylpyridin-2-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-7-[(2-methyl-1H-imidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one"
  ligand  71  40  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_MBU
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
 MBU  C10  C  CH2   0  -0.420  -16.7974  -25.5208  -20.6438
 MBU  C13  C  CH3   0  -0.764  -14.6545  -27.7088  -20.4010
 MBU  C15  C  CR15  0  -0.221  -13.6782  -24.4566  -19.2408
 MBU  C17  C  CT    0   1.063  -21.1275  -22.5955  -23.6795
 MBU  C20  C  CH2   0  -0.279  -19.5519  -18.1571  -22.6678
 MBU  C21  C  CH3   0  -0.700  -18.3041  -17.4032  -23.0817
 MBU  C22  C  CH2   0  -0.491  -17.1926  -25.9608  -28.8380
 MBU  C24  C  CH2   0  -0.479  -16.1734  -25.7951  -29.9256
 MBU  C26  C  CR16  0  -0.075  -13.2963  -22.1069  -29.6926
 MBU  C28  C  CR16  0  -0.357  -13.0023  -23.5543  -27.4372
 MBU  C01  C  C     0  -0.302  -16.2255  -22.7416  -26.4350
 MBU  C02  C  CH1   0  -0.218  -15.2626  -24.5776  -27.8346
 MBU  C03  C  CR6   0   0.568  -15.8937  -24.9837  -25.5144
 MBU  C04  C  CR66  0  -0.036  -16.5382  -24.4557  -24.2742
 MBU  C05  C  CR66  0   0.063  -17.3310  -23.3060  -24.3032
 MBU  C06  C  C     0  -0.538  -17.4888  -22.6009  -25.6147
 MBU  C07  C  CR6   0   0.009  -17.9555  -22.8821  -23.1298
 MBU  C08  C  CR16  0  -0.347  -17.7778  -23.6116  -21.9569
 MBU  C09  C  CR6   0   0.151  -16.9897  -24.7537  -21.9254
 MBU  C11  C  CR16  0  -0.333  -16.3747  -25.1718  -23.0964
 MBU  C12  C  CR5   0   0.435  -14.4871  -26.2881  -19.9943
 MBU  C14  C  CR15  0  -0.104  -14.9535  -24.1722  -19.6235
 MBU  C16  C  CR5   0  -0.005  -20.1630  -21.5203  -23.3401
 MBU  C18  C  CR5   0  -0.205  -18.7859  -21.6647  -23.1058
 MBU  C19  C  CR15  0   0.068  -18.3767  -20.3774  -22.8402
 MBU  C23  C  CH1   0  -0.206  -16.3341  -24.7357  -28.8817
 MBU  C25  C  CR16  0  -0.360  -12.1396  -21.9486  -28.9552
 MBU  C27  C  CR6   0   0.275  -14.1374  -23.6431  -28.2410
 MBU  C29  C  CR6   0   0.188  -11.9746  -22.6902  -27.7849
 MBU  C30  C  CH3   0  -0.722  -10.7454  -22.5423  -26.9440
 MBU  F01  F  F     0  -0.313  -20.8021  -23.2064  -24.8288
 MBU  F02  F  F     0  -0.305  -22.3707  -22.1342  -23.8106
 MBU  F03  F  F     0  -0.313  -21.1504  -23.5499  -22.7380
 MBU  N01  N  NR6   0  -0.482  -15.8302  -24.1375  -26.5627
 MBU  N02  N  N     0  -0.466  -13.3984  -25.7738  -19.4747
 MBU  N03  N  NR5   0  -0.429  -15.4628  -25.3506  -20.1015
 MBU  N04  N  N     0  -0.289  -20.5544  -20.2660  -23.2286
 MBU  N05  N  NR5   0  -0.273  -19.4620  -19.5870  -22.9324
 MBU  N06  N  N     0  -0.423  -14.2819  -22.9321  -29.3483
 MBU  H1   H  HCH2  0   0.290  -17.5250  -25.1998  -19.8971
 MBU  H2   H  HCH2  0   0.294  -16.9610  -26.5851  -20.8092
 MBU  H3   H  HCH3  0   0.267  -13.7330  -28.2473  -20.1933
 MBU  H4   H  HCH3  0   0.257  -15.4610  -28.1988  -19.8530
 MBU  H5   H  HCH3  0   0.261  -14.8719  -27.8119  -21.4654
 MBU  H6   H  HCR5  0   0.244  -12.9505  -23.7864  -18.8094
 MBU  H7   H  HCH2  0   0.265  -19.7541  -18.0108  -21.6055
 MBU  H8   H  HCH2  0   0.268  -20.4176  -17.7978  -23.2203
 MBU  H9   H  HCH3  0   0.258  -18.4697  -16.3388  -22.9225
 MBU  H10  H  HCH3  0   0.243  -17.4332  -17.6862  -22.4915
 MBU  H11  H  HCH3  0   0.245  -18.0763  -17.5560  -24.1361
 MBU  H13  H  HCH2  0   0.244  -16.9974  -26.6941  -28.0651
 MBU  H14  H  HCH2  0   0.244  -15.2851  -26.4145  -29.8837
 MBU  H15  H  HCH2  0   0.251  -16.5166  -25.5802  -30.9291
 MBU  H16  H  HCR6  0   0.258  -13.4403  -21.5408  -30.6065
 MBU  H17  H  HCR6  0   0.262  -12.9272  -24.1637  -26.5437
 MBU  H18  H  H     0   0.255  -15.4158  -22.1584  -25.9842
 MBU  H19  H  H     0   0.270  -16.3913  -22.3346  -27.4316
 MBU  H20  H  HCH1  0   0.280  -14.8216  -25.5594  -27.6502
 MBU  H21  H  H     0   0.268  -17.7074  -21.5431  -25.4710
 MBU  H22  H  H     0   0.267  -18.3349  -23.0279  -26.1620
 MBU  H23  H  HCR6  0   0.255  -18.2639  -23.2723  -21.0493
 MBU  H24  H  HCR6  0   0.263  -15.7664  -26.0683  -23.0981
 MBU  H25  H  HCR5  0   0.285  -15.5328  -23.2638  -19.5981
 MBU  H26  H  HCR5  0   0.304  -17.3961  -19.9994  -22.6010
 MBU  H27  H  HCH1  0   0.256  -16.8174  -23.8199  -29.2031
 MBU  H28  H  HCR6  0   0.260  -11.3743  -21.2589  -29.2882
 MBU  H29  H  HCH3  0   0.257  -10.7345  -21.5689  -26.4507
 MBU  H30  H  HCH3  0   0.250  -10.6909  -23.3077  -26.1717
 MBU  H31  H  HCH3  0   0.253   -9.8428  -22.6023  -27.5522
 MBU  O01  O  O     0  -0.486  -15.4626  -26.1302  -25.5466
 MBU  H12  H  HCH2  0   0.249  -18.2386  -25.8569  -29.0961

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
 MBU  C24  C22  single    1.500  0.020  1.500
 MBU  C24  C23  single    1.496  0.020  1.496
 MBU  C26  N06  aromatic  1.331  0.020  1.331
 MBU  C26  C25  aromatic  1.381  0.020  1.381
 MBU  N06  C27  aromatic  1.324  0.020  1.324
 MBU  C22  C23  single    1.497  0.020  1.497
 MBU  C23  C02  single    1.506  0.020  1.506
 MBU  C25  C29  aromatic  1.395  0.020  1.395
 MBU  C27  C02  single    1.518  0.020  1.518
 MBU  C27  C28  aromatic  1.394  0.020  1.394
 MBU  C02  N01  single    1.461  0.020  1.461
 MBU  C29  C28  aromatic  1.387  0.020  1.387
 MBU  C29  C30  single    1.497  0.020  1.497
 MBU  N01  C01  single    1.456  0.020  1.456
 MBU  N01  C03  single    1.349  0.020  1.349
 MBU  C01  C06  single    1.513  0.020  1.513
 MBU  O01  C03  double    1.225  0.020  1.225
 MBU  C03  C04  single    1.494  0.020  1.494
 MBU  C06  C05  single    1.497  0.020  1.497
 MBU  C04  C05  aromatic  1.397  0.020  1.397
 MBU  C04  C11  aromatic  1.388  0.020  1.388
 MBU  C05  C07  aromatic  1.395  0.020  1.395
 MBU  F01  C17  single    1.342  0.020  1.342
 MBU  F02  C17  single    1.332  0.020  1.332
 MBU  C11  C09  aromatic  1.387  0.020  1.387
 MBU  C17  C16  single    1.484  0.020  1.484
 MBU  C17  F03  single    1.341  0.020  1.341
 MBU  C07  C18  single    1.474  0.020  1.474
 MBU  C07  C08  aromatic  1.393  0.020  1.393
 MBU  C21  C20  single    1.515  0.020  1.515
 MBU  C16  C18  aromatic  1.404  0.020  1.404
 MBU  C16  N04  aromatic  1.319  0.020  1.319
 MBU  C18  C19  aromatic  1.377  0.020  1.377
 MBU  N04  N05  aromatic  1.320  0.020  1.320
 MBU  C19  N05  aromatic  1.346  0.020  1.346
 MBU  N05  C20  single    1.457  0.020  1.457
 MBU  C09  C08  aromatic  1.388  0.020  1.388
 MBU  C09  C10  single    1.506  0.020  1.506
 MBU  C10  N03  single    1.451  0.020  1.451
 MBU  N03  C12  aromatic  1.357  0.020  1.357
 MBU  N03  C14  aromatic  1.370  0.020  1.370
 MBU  C13  C12  single    1.487  0.020  1.487
 MBU  C12  N02  aromatic  1.311  0.020  1.311
 MBU  C14  C15  aromatic  1.361  0.020  1.361
 MBU  N02  C15  aromatic  1.367  0.020  1.367
 MBU  C10  H1   single    0.970  0.020  1.090
 MBU  C10  H2   single    0.970  0.020  1.090
 MBU  C13  H3   single    0.970  0.020  1.090
 MBU  C13  H4   single    0.970  0.020  1.090
 MBU  C13  H5   single    0.970  0.020  1.090
 MBU  C15  H6   single    0.930  0.020  1.080
 MBU  C20  H7   single    0.970  0.020  1.090
 MBU  C20  H8   single    0.970  0.020  1.090
 MBU  C21  H9   single    0.970  0.020  1.090
 MBU  C21  H10  single    0.970  0.020  1.090
 MBU  C21  H11  single    0.970  0.020  1.090
 MBU  C22  H12  single    0.970  0.020  1.090
 MBU  C22  H13  single    0.970  0.020  1.090
 MBU  C24  H14  single    0.970  0.020  1.090
 MBU  C24  H15  single    0.970  0.020  1.090
 MBU  C26  H16  single    0.930  0.020  1.080
 MBU  C28  H17  single    0.930  0.020  1.080
 MBU  C01  H18  single    0.970  0.020  1.090
 MBU  C01  H19  single    0.970  0.020  1.090
 MBU  C02  H20  single    0.970  0.020  1.090
 MBU  C06  H21  single    0.970  0.020  1.090
 MBU  C06  H22  single    0.970  0.020  1.090
 MBU  C08  H23  single    0.930  0.020  1.080
 MBU  C11  H24  single    0.930  0.020  1.080
 MBU  C14  H25  single    0.930  0.020  1.080
 MBU  C19  H26  single    0.930  0.020  1.080
 MBU  C23  H27  single    0.970  0.020  1.090
 MBU  C25  H28  single    0.930  0.020  1.080
 MBU  C30  H29  single    0.970  0.020  1.090
 MBU  C30  H30  single    0.970  0.020  1.090
 MBU  C30  H31  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
 MBU  H2   C10  H1   106.93  3.000
 MBU  H2   C10  N03  108.03  3.000
 MBU  H1   C10  N03  108.86  3.000
 MBU  H2   C10  C09  110.44  3.000
 MBU  H1   C10  C09  110.33  3.000
 MBU  N03  C10  C09  112.07  3.000
 MBU  H5   C13  H4   107.47  3.000
 MBU  H5   C13  H3   107.96  3.000
 MBU  H4   C13  H3   107.94  3.000
 MBU  H5   C13  C12  112.30  3.000
 MBU  H4   C13  C12  112.01  3.000
 MBU  H3   C13  C12  109.00  3.000
 MBU  H6   C15  N02  121.93  3.000
 MBU  H6   C15  C14  127.89  3.000
 MBU  N02  C15  C14  110.18  3.000
 MBU  F03  C17  F02  107.43  3.000
 MBU  F03  C17  F01  106.35  3.000
 MBU  F02  C17  F01  107.43  3.000
 MBU  F03  C17  C16  111.49  3.000
 MBU  F02  C17  C16  112.22  3.000
 MBU  F01  C17  C16  111.61  3.000
 MBU  H8   C20  H7   107.61  3.000
 MBU  H8   C20  N05  106.32  3.000
 MBU  H7   C20  N05  108.65  3.000
 MBU  H8   C20  C21  110.62  3.000
 MBU  H7   C20  C21  110.60  3.000
 MBU  N05  C20  C21  112.82  3.000
 MBU  H11  C21  H10  108.70  3.000
 MBU  H11  C21  H9   108.08  3.000
 MBU  H10  C21  H9   107.23  3.000
 MBU  H11  C21  C20  111.51  3.000
 MBU  H10  C21  C20  112.40  3.000
 MBU  H9   C21  C20  108.73  3.000
 MBU  H13  C22  H12  114.16  3.000
 MBU  H13  C22  C23  118.14  3.000
 MBU  H12  C22  C23  117.96  3.000
 MBU  H13  C22  C24  118.02  3.000
 MBU  H12  C22  C24  118.25  3.000
 MBU  C23  C22  C24   59.91  3.000
 MBU  H15  C24  H14  114.16  3.000
 MBU  H15  C24  C23  118.19  3.000
 MBU  H14  C24  C23  117.76  3.000
 MBU  H15  C24  C22  118.61  3.000
 MBU  H14  C24  C22  117.77  3.000
 MBU  C23  C24  C22   59.95  3.000
 MBU  H16  C26  N06  116.31  3.000
 MBU  H16  C26  C25  120.09  3.000
 MBU  N06  C26  C25  123.60  3.000
 MBU  H17  C28  C29  120.37  3.000
 MBU  H17  C28  C27  119.73  3.000
 MBU  C29  C28  C27  119.91  3.000
 MBU  H19  C01  H18  106.87  3.000
 MBU  H19  C01  N01  108.62  3.000
 MBU  H18  C01  N01  110.24  3.000
 MBU  H19  C01  C06  109.53  3.000
 MBU  H18  C01  C06  110.17  3.000
 MBU  N01  C01  C06  111.30  3.000
 MBU  H20  C02  N01  106.31  3.000
 MBU  H20  C02  C27  107.42  3.000
 MBU  N01  C02  C27  109.61  3.000
 MBU  H20  C02  C23  108.08  3.000
 MBU  N01  C02  C23  111.12  3.000
 MBU  C27  C02  C23  113.94  3.000
 MBU  O01  C03  N01  123.37  3.000
 MBU  O01  C03  C04  120.28  3.000
 MBU  N01  C03  C04  116.35  3.000
 MBU  C11  C04  C05  120.60  3.000
 MBU  C11  C04  C03  118.11  3.000
 MBU  C05  C04  C03  121.23  3.000
 MBU  C07  C05  C06  123.12  3.000
 MBU  C07  C05  C04  119.12  3.000
 MBU  C06  C05  C04  117.75  3.000
 MBU  H22  C06  H21  106.83  3.000
 MBU  H22  C06  C05  109.62  3.000
 MBU  H21  C06  C05  111.27  3.000
 MBU  H22  C06  C01  109.76  3.000
 MBU  H21  C06  C01  109.22  3.000
 MBU  C05  C06  C01  110.07  3.000
 MBU  C18  C07  C08  119.40  3.000
 MBU  C08  C07  C05  119.48  3.000
 MBU  C18  C07  C05  121.12  3.000
 MBU  H23  C08  C09  119.55  3.000
 MBU  H23  C08  C07  118.94  3.000
 MBU  C09  C08  C07  121.51  3.000
 MBU  C11  C09  C08  118.73  3.000
 MBU  C08  C09  C10  120.73  3.000
 MBU  C11  C09  C10  120.54  3.000
 MBU  H24  C11  C09  119.98  3.000
 MBU  H24  C11  C04  119.45  3.000
 MBU  C09  C11  C04  120.57  3.000
 MBU  N03  C12  N02  110.93  3.000
 MBU  N02  C12  C13  125.20  3.000
 MBU  N03  C12  C13  123.87  3.000
 MBU  H25  C14  N03  122.24  3.000
 MBU  H25  C14  C15  132.29  3.000
 MBU  N03  C14  C15  105.47  3.000
 MBU  N04  C16  C18  112.01  3.000
 MBU  N04  C16  C17  121.04  3.000
 MBU  C18  C16  C17  126.95  3.000
 MBU  C19  C18  C16  103.15  3.000
 MBU  C19  C18  C07  127.45  3.000
 MBU  C16  C18  C07  129.40  3.000
 MBU  H26  C19  N05  122.89  3.000
 MBU  H26  C19  C18  129.88  3.000
 MBU  N05  C19  C18  107.23  3.000
 MBU  H27  C23  C02  115.76  3.000
 MBU  H27  C23  C24  116.05  3.000
 MBU  C02  C23  C24  118.87  3.000
 MBU  H27  C23  C22  116.38  3.000
 MBU  C02  C23  C22  118.27  3.000
 MBU  C24  C23  C22   60.15  3.000
 MBU  H28  C25  C29  120.87  3.000
 MBU  H28  C25  C26  120.05  3.000
 MBU  C29  C25  C26  119.08  3.000
 MBU  N06  C27  C02  118.27  3.000
 MBU  C02  C27  C28  119.25  3.000
 MBU  N06  C27  C28  122.48  3.000
 MBU  C30  C29  C25  121.06  3.000
 MBU  C30  C29  C28  121.95  3.000
 MBU  C25  C29  C28  116.99  3.000
 MBU  H31  C30  H30  108.40  3.000
 MBU  H31  C30  H29  107.04  3.000
 MBU  H30  C30  H29  107.81  3.000
 MBU  H31  C30  C29  111.17  3.000
 MBU  H30  C30  C29  111.73  3.000
 MBU  H29  C30  C29  110.51  3.000
 MBU  C03  N01  C02  120.40  3.000
 MBU  C03  N01  C01  121.36  3.000
 MBU  C02  N01  C01  118.07  3.000
 MBU  C12  N02  C15  106.01  3.000
 MBU  C14  N03  C12  107.42  3.000
 MBU  C14  N03  C10  124.99  3.000
 MBU  C12  N03  C10  127.57  3.000
 MBU  N05  N04  C16  105.22  3.000
 MBU  N04  N05  C19  112.38  3.000
 MBU  C19  N05  C20  127.86  3.000
 MBU  N04  N05  C20  119.64  3.000
 MBU  C27  N06  C26  117.94  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
 MBU  CONST_01  C12  N03  C14  C15     0.00   0.0  0
 MBU  CONST_02  N03  C12  N02  C15     0.00   0.0  0
 MBU  CONST_03  C28  C27  N06  C26     0.00   0.0  0
 MBU  CONST_04  C28  C29  C25  C26     0.00   0.0  0
 MBU  CONST_05  C18  C07  C05  C04   180.00   0.0  0
 MBU  CONST_06  C08  C07  C05  C04     0.00   0.0  0
 MBU  CONST_07  C08  C09  C11  C04     0.00   0.0  0
 MBU  CONST_08  C09  C11  C04  C05     0.00   0.0  0
 MBU  CONST_11  C09  C08  C07  C05     0.00   0.0  0
 MBU  CONST_12  C11  C04  C05  C07     0.00   0.0  0
 MBU  CONST_13  N04  C16  C18  C07   180.00   0.0  0
 MBU  CONST_14  N05  C19  C18  C07   180.00   0.0  0
 MBU  CONST_15  C11  C09  C08  C07     0.00   0.0  0
 MBU  CONST_18  C18  C07  C08  C09   180.00   0.0  0
 MBU  CONST_19  C14  C15  N02  C12     0.00   0.0  0
 MBU  CONST_20  N02  C12  N03  C14     0.00   0.0  0
 MBU  CONST_21  N05  C19  C18  C16     0.00   0.0  0
 MBU  CONST_22  C19  N05  N04  C16     0.00   0.0  0
 MBU  CONST_23  N05  N04  C16  C18     0.00   0.0  0
 MBU  CONST_24  N04  N05  C19  C18     0.00   0.0  0
 MBU  CONST_25  N04  C16  C18  C19     0.00   0.0  0
 MBU  CONST_26  C27  N06  C26  C25     0.00   0.0  0
 MBU  CONST_27  C27  C28  C29  C25     0.00   0.0  0
 MBU  CONST_28  N06  C26  C25  C29     0.00   0.0  0
 MBU  CONST_29  N06  C27  C28  C29     0.00   0.0  0
 MBU  CONST_30  N03  C14  C15  N02     0.00   0.0  0
 MBU  CONST_31  C18  C07  C05  C06     0.00   0.0  0
 MBU  CONST_32  C04  C03  N01  C01     0.00   0.0  0
 MBU  CONST_33  C04  C11  C09  C10   180.00   0.0  0
 MBU  CONST_34  C07  C08  C09  C10   180.00   0.0  0
 MBU  CONST_35  N02  C12  N03  C10   180.00   0.0  0
 MBU  CONST_36  C15  C14  N03  C10   180.00   0.0  0
 MBU  CONST_37  C14  N03  C12  C13   180.00   0.0  0
 MBU  CONST_38  C15  N02  C12  C13   180.00   0.0  0
 MBU  CONST_39  C07  C18  C16  C17     0.00   0.0  0
 MBU  CONST_40  C19  C18  C16  C17   180.00   0.0  0
 MBU  CONST_41  N05  N04  C16  C17   180.00   0.0  0
 MBU  CONST_42  C16  N04  N05  C20   180.00   0.0  0
 MBU  CONST_43  C18  C19  N05  C20   180.00   0.0  0
 MBU  CONST_44  C02  C27  N06  C26   180.00   0.0  0
 MBU  CONST_45  C30  C29  C25  C26   180.00   0.0  0
 MBU  CONST_46  C29  C28  C27  C02   180.00   0.0  0
 MBU  CONST_47  C30  C29  C28  C27   180.00   0.0  0
 MBU  CONST_48  O01  C03  N01  C01   180.00   0.0  0
 MBU  CONST_49  C04  C03  N01  C02   180.00   0.0  0
 MBU  CONST_50  H28  C25  C29  C28   180.00   0.0  0
 MBU  CONST_51  H24  C11  C04  C03     0.00   0.0  0
 MBU  CONST_52  H24  C11  C04  C05   180.00   0.0  0
 MBU  CONST_53  H23  C08  C07  C05   180.00   0.0  0
 MBU  CONST_54  H26  C19  C18  C07     0.00   0.0  0
 MBU  CONST_55  H24  C11  C09  C08   180.00   0.0  0
 MBU  CONST_56  H23  C08  C09  C11   180.00   0.0  0
 MBU  CONST_57  H25  C14  N03  C12   180.00   0.0  0
 MBU  CONST_58  H6   C15  N02  C12   180.00   0.0  0
 MBU  CONST_59  H26  C19  C18  C16   180.00   0.0  0
 MBU  CONST_60  H23  C08  C07  C18     0.00   0.0  0
 MBU  CONST_61  H17  C28  C29  C25   180.00   0.0  0
 MBU  CONST_62  H16  C26  N06  C27   180.00   0.0  0
 MBU  CONST_63  H16  C26  C25  C29   180.00   0.0  0
 MBU  CONST_64  H25  C14  C15  N02   180.00   0.0  0
 MBU  CONST_65  H6   C15  C14  N03   180.00   0.0  0
 MBU  CONST_66  H26  C19  N05  N04   180.00   0.0  0
 MBU  CONST_67  H28  C25  C26  N06   180.00   0.0  0
 MBU  CONST_68  H17  C28  C27  N06   180.00   0.0  0
 MBU  CONST_69  O01  C03  N01  C02     0.00   0.0  0
 MBU  Var_01    C04  C05  C06  C01   -32.77  30.0  1
 MBU  Var_02    C07  C05  C06  C01   148.48  30.0  1
 MBU  Var_03    C06  C01  N01  C03   -41.97  30.0  1
 MBU  Var_04    N01  C01  C06  C05    52.90  30.0  1
 MBU  Var_05    N01  C03  C04  C05    16.19  30.0  1
 MBU  Var_06    N01  C03  C04  C11  -166.49  30.0  1
 MBU  Var_07    C02  C23  C24  C22   107.89  30.0  1
 MBU  Var_08    C06  C01  N01  C02   142.68  30.0  1
 MBU  Var_09    O01  C03  C04  C05  -163.45  30.0  1
 MBU  Var_10    N03  C10  C09  C08  -107.71  30.0  2
 MBU  Var_11    C12  N03  C10  C09  -112.55  30.0  2
 MBU  Var_12    C14  N03  C10  C09    65.96  30.0  2
 MBU  Var_13    O01  C03  C04  C11    13.86  30.0  1
 MBU  Var_14    N03  C10  C09  C11    71.90  30.0  2
 MBU  Var_15    H27  C23  C24  C22  -106.83  30.0  1
 MBU  Var_16    H14  C24  C23  C22  -107.69  30.0  1
 MBU  Var_17    H15  C24  C23  C22   108.52  30.0  1
 MBU  Var_18    H12  C22  C23  C24  -108.16  30.0  1
 MBU  Var_19    H13  C22  C23  C24   107.80  30.0  1
 MBU  Var_20    H18  C01  N01  C03    80.59  30.0  1
 MBU  Var_21    H19  C01  N01  C03  -162.63  30.0  1
 MBU  Var_22    H21  C06  C05  C04  -154.00  30.0  1
 MBU  Var_23    H22  C06  C05  C04    88.06  30.0  1
 MBU  Var_24    H18  C01  C06  C05   -69.69  30.0  1
 MBU  Var_25    H19  C01  C06  C05   173.03  30.0  1
 MBU  Var_26    H21  C06  C05  C07    27.25  30.0  1
 MBU  Var_27    H22  C06  C05  C07   -90.70  30.0  1
 MBU  Var_28    H21  C06  C01  N01   175.35  30.0  1
 MBU  Var_29    H22  C06  C01  N01   -67.84  30.0  1
 MBU  Var_30    N04  N05  C20  C21  -148.67  30.0  2
 MBU  Var_31    C19  N05  C20  C21    35.68  30.0  2
 MBU  Var_32    F01  C17  C16  C18   -60.75  30.0  3
 MBU  Var_33    F02  C17  C16  C18   178.60  30.0  3
 MBU  Var_34    F03  C17  C16  C18    58.03  30.0  3
 MBU  Var_35    N04  C16  C17  F01   119.12  30.0  2
 MBU  Var_36    N04  C16  C17  F02    -1.54  30.0  2
 MBU  Var_37    N04  C16  C17  F03  -122.11  30.0  2
 MBU  Var_38    H29  C30  C29  C28  -109.43  30.0  2
 MBU  Var_39    H30  C30  C29  C28    10.61  30.0  2
 MBU  Var_40    H31  C30  C29  C28   131.86  30.0  2
 MBU  Var_41    H14  C24  C23  C02     0.20  30.0  1
 MBU  Var_42    H15  C24  C23  C02  -143.59  30.0  1
 MBU  Var_43    H12  C22  C23  C02   142.96  30.0  1
 MBU  Var_44    H13  C22  C23  C02    -1.07  30.0  1
 MBU  Var_45    H18  C01  N01  C02   -94.77  30.0  1
 MBU  Var_46    H19  C01  N01  C02    22.02  30.0  1
 MBU  Var_47    H1   C10  C09  C08    13.78  30.0  2
 MBU  Var_48    H2   C10  C09  C08   131.78  30.0  2
 MBU  Var_49    H1   C10  C09  C11  -166.62  30.0  2
 MBU  Var_50    H2   C10  C09  C11   -48.61  30.0  2
 MBU  Var_51    H1   C10  N03  C12   125.12  30.0  2
 MBU  Var_52    H2   C10  N03  C12     9.34  30.0  2
 MBU  Var_53    H1   C10  N03  C14   -56.37  30.0  2
 MBU  Var_54    H2   C10  N03  C14  -172.15  30.0  2
 MBU  Var_55    H7   C20  N05  C19   -87.33  30.0  2
 MBU  Var_56    H8   C20  N05  C19   157.10  30.0  2
 MBU  Var_57    H29  C30  C29  C25    69.99  30.0  2
 MBU  Var_58    H30  C30  C29  C25  -169.96  30.0  2
 MBU  Var_59    H31  C30  C29  C25   -48.71  30.0  2
 MBU  Var_60    H3   C13  C12  N02     0.26  30.0  2
 MBU  Var_61    H4   C13  C12  N02   119.64  30.0  2
 MBU  Var_62    H5   C13  C12  N02  -119.32  30.0  2
 MBU  Var_63    H3   C13  C12  N03  -178.91  30.0  2
 MBU  Var_64    H4   C13  C12  N03   -59.54  30.0  2
 MBU  Var_65    H5   C13  C12  N03    61.51  30.0  2
 MBU  Var_66    H7   C20  N05  N04    88.32  30.0  2
 MBU  Var_67    H8   C20  N05  N04   -27.25  30.0  2
 MBU  Var_68    H9   C21  C20  N05   175.95  30.0  3
 MBU  Var_69    H10  C21  C20  N05   -65.48  30.0  3
 MBU  Var_70    H11  C21  C20  N05    56.88  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 MBU  chir_01  C02  C23  C27  N01  negativ
 MBU  chir_02  C23  C24  C22  C02  both

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
 MBU  plan-1  C17  0.020
 MBU  plan-1  C20  0.020
 MBU  plan-1  C07  0.020
 MBU  plan-1  C16  0.020
 MBU  plan-1  C18  0.020
 MBU  plan-1  C19  0.020
 MBU  plan-1  N04  0.020
 MBU  plan-1  N05  0.020
 MBU  plan-1  H26  0.020
 MBU  plan-2  C10  0.020
 MBU  plan-2  C03  0.020
 MBU  plan-2  C04  0.020
 MBU  plan-2  C05  0.020
 MBU  plan-2  C06  0.020
 MBU  plan-2  C07  0.020
 MBU  plan-2  C08  0.020
 MBU  plan-2  C09  0.020
 MBU  plan-2  C11  0.020
 MBU  plan-2  C18  0.020
 MBU  plan-2  H23  0.020
 MBU  plan-2  H24  0.020
 MBU  plan-3  C10  0.020
 MBU  plan-3  C13  0.020
 MBU  plan-3  C15  0.020
 MBU  plan-3  C12  0.020
 MBU  plan-3  C14  0.020
 MBU  plan-3  N02  0.020
 MBU  plan-3  N03  0.020
 MBU  plan-3  H6   0.020
 MBU  plan-3  H25  0.020
 MBU  plan-4  C26  0.020
 MBU  plan-4  C28  0.020
 MBU  plan-4  C02  0.020
 MBU  plan-4  C25  0.020
 MBU  plan-4  C27  0.020
 MBU  plan-4  C29  0.020
 MBU  plan-4  C30  0.020
 MBU  plan-4  N06  0.020
 MBU  plan-4  H16  0.020
 MBU  plan-4  H17  0.020
 MBU  plan-4  H28  0.020
 MBU  plan-5  C01  0.020
 MBU  plan-5  C02  0.020
 MBU  plan-5  C03  0.020
 MBU  plan-5  C04  0.020
 MBU  plan-5  N01  0.020
 MBU  plan-5  O01  0.020

