# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 06:40:39 2020
#   Inital geometry file: a 161 line input string
#   Ligand name: N-acridin-9-yl-N'-[3-(acridin-9-ylamino)propyl]propane-1,3-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C(CNCCCNc1c2ccccc2nc3ccccc13)CNc4c5ccccc5nc6ccccc46
#
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
 BMO  BMO  N-acridin-9-yl-N'-[3-(acridin-9-ylamino)propyl]propane-1,3-diamine  ligand  68  37  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BMO
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
 BMO  N17   N  NH1   0  -0.586  -5.8007   0.9763  -4.3439
 BMO  C19   C  CH2   0  -0.240  -4.4779   1.2586  -4.8572
 BMO  C36   C  CH2   0  -0.477  -4.5034   1.4532  -6.3661
 BMO  C22   C  CH2   0  -0.325  -3.1195   1.6623  -6.9673
 BMO  N20   N  NH1   0  -0.674  -2.2951   0.4648  -6.8231
 BMO  C21   C  CR6   0   0.380  -1.2122   0.3699  -6.0038
 BMO  C27   C  CR66  0   0.026  -0.1720   1.3281  -6.0476
 BMO  C26   C  CR16  0  -0.306  -0.1027   2.3502  -7.0341
 BMO  C25   C  CR16  0  -0.262   0.9134   3.2587  -7.0374
 BMO  C24   C  CR16  0  -0.258   1.9252   3.1978  -6.0478
 BMO  C23   C  CR16  0  -0.303   1.9203   2.2030  -5.1184
 BMO  C28   C  CR66  0   0.158   0.8944   1.2139  -5.1047
 BMO  N29   N  N     0  -0.506   1.0015   0.2185  -4.2257
 BMO  C31   C  CR66  0   0.157   0.0661  -0.7309  -4.2374
 BMO  C30   C  CR66  0   0.045  -1.0713  -0.7128  -5.0994
 BMO  C34   C  CR16  0  -0.330  -2.0372  -1.7468  -4.9709
 BMO  C35   C  CR16  0  -0.240  -1.8790  -2.7562  -4.0696
 BMO  C32   C  CR16  0  -0.264  -0.7386  -2.7892  -3.2330
 BMO  C33   C  CR16  0  -0.301   0.2012  -1.8071  -3.3129
 BMO  C1    C  CH2   0  -0.261  -5.8178   0.6655  -2.9290
 BMO  C2    C  CH2   0  -0.502  -7.2149   0.2638  -2.4790
 BMO  C3    C  CH2   0  -0.301  -7.7435  -0.9848  -3.1722
 BMO  N1    N  NH1   0  -0.683  -7.0351  -2.1625  -2.6995
 BMO  C4    C  CR6   0   0.439  -6.5787  -3.2243  -3.3899
 BMO  C5    C  CR66  0   0.010  -7.1749  -3.6930  -4.5925
 BMO  C6    C  CR16  0  -0.302  -8.4138  -3.2123  -5.1018
 BMO  C7    C  CR16  0  -0.267  -8.9363  -3.6822  -6.2706
 BMO  C8    C  CR16  0  -0.258  -8.2442  -4.6688  -7.0115
 BMO  C9    C  CR16  0  -0.307  -7.0857  -5.1969  -6.5301
 BMO  C10   C  CR66  0   0.156  -6.5332  -4.7648  -5.2892
 BMO  N2    N  N     0  -0.511  -5.4642  -5.4173  -4.8380
 BMO  C11   C  CR66  0   0.159  -4.9661  -5.0514  -3.6560
 BMO  C12   C  CR16  0  -0.307  -3.8648  -5.7978  -3.1475
 BMO  C13   C  CR16  0  -0.261  -3.2706  -5.4680  -1.9664
 BMO  C14   C  CR16  0  -0.252  -3.7299  -4.3544  -1.2282
 BMO  C15   C  CR16  0  -0.314  -4.7863  -3.6205  -1.6851
 BMO  C16   C  CR66  0   0.002  -5.4569  -3.9542  -2.8907
 BMO  H171  H  HNH1  0   0.337  -6.4021   1.7754  -4.5105
 BMO  H191  H  HCH2  0   0.191  -4.0098   2.1376  -4.3839
 BMO  H192  H  HCH2  0   0.215  -3.8395   0.4072  -4.6049
 BMO  H361  H  HCH2  0   0.232  -4.9840   0.5900  -6.8374
 BMO  H362  H  HCH2  0   0.240  -5.1156   2.3240  -6.6187
 BMO  H221  H  HCH2  0   0.253  -3.2137   1.9279  -8.0226
 BMO  H222  H  HCH2  0   0.254  -2.6269   2.4975  -6.4698
 BMO  HN20  H  HNH1  0   0.395  -2.8351  -0.3816  -6.9142
 BMO  H26   H  HCR6  0   0.277  -0.8430   2.3928  -7.8205
 BMO  H25   H  HCR6  0   0.259   0.9581   4.0189  -7.8054
 BMO  H24   H  HCR6  0   0.261   2.7189   3.9335  -6.0499
 BMO  H23   H  HCR6  0   0.255   2.7058   2.1240  -4.3777
 BMO  H34   H  HCR6  0   0.241  -2.9261  -1.7537  -5.5877
 BMO  H35   H  HCR6  0   0.268  -2.6293  -3.5291  -3.9841
 BMO  H32   H  HCR6  0   0.255  -0.6222  -3.5969  -2.5215
 BMO  H33   H  HCR6  0   0.256   1.0746  -1.8129  -2.6732
 BMO  H11   H  HCH2  0   0.213  -5.1180  -0.1580  -2.7550
 BMO  H12A  H  HCH2  0   0.208  -5.4644   1.4986  -2.3023
 BMO  H21   H  HCH2  0   0.242  -7.2273   0.1241  -1.3937
 BMO  H22   H  HCH2  0   0.246  -7.9129   1.0812  -2.6803
 BMO  H31   H  HCH2  0   0.249  -8.8179  -1.0755  -2.9880
 BMO  H32A  H  HCH2  0   0.258  -7.5939  -0.8779  -4.2458
 BMO  HN1   H  HNH1  0   0.400  -6.6899  -2.0682  -1.7588
 BMO  H6    H  HCR6  0   0.278  -8.9875  -2.4904  -4.5430
 BMO  H7    H  HCR6  0   0.257  -9.8880  -3.3087  -6.6237
 BMO  H8    H  HCR6  0   0.259  -8.6533  -5.0210  -7.9497
 BMO  H9    H  HCR6  0   0.253  -6.5624  -5.9792  -7.0653
 BMO  H12   H  HCR6  0   0.254  -3.5138  -6.6370  -3.7348
 BMO  H13   H  HCR6  0   0.261  -2.4357  -6.0493  -1.5964
 BMO  H14   H  HCR6  0   0.260  -3.2387  -4.0771  -0.3054
 BMO  H15   H  HCR6  0   0.242  -5.0951  -2.7685  -1.0934

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
 BMO  N17  C19   single    1.447  0.020  1.447
 BMO  N17  C1    single    1.449  0.020  1.449
 BMO  N17  H171  single    0.890  0.020  1.040
 BMO  C19  C36   single    1.522  0.020  1.522
 BMO  C19  H191  single    0.970  0.020  1.090
 BMO  C19  H192  single    0.970  0.020  1.090
 BMO  C36  C22   single    1.523  0.020  1.523
 BMO  C36  H361  single    0.970  0.020  1.090
 BMO  C36  H362  single    0.970  0.020  1.090
 BMO  C22  N20   single    1.461  0.020  1.461
 BMO  C22  H221  single    0.970  0.020  1.090
 BMO  C22  H222  single    0.970  0.020  1.090
 BMO  N20  C21   single    1.361  0.020  1.361
 BMO  N20  HN20  single    0.890  0.020  1.040
 BMO  C21  C27   aromatic  1.415  0.020  1.415
 BMO  C21  C30   aromatic  1.418  0.020  1.418
 BMO  C27  C26   aromatic  1.422  0.020  1.422
 BMO  C27  C28   aromatic  1.428  0.020  1.428
 BMO  C26  C25   aromatic  1.363  0.020  1.363
 BMO  C26  H26   single    0.930  0.020  1.080
 BMO  C25  C24   aromatic  1.417  0.020  1.417
 BMO  C25  H25   single    0.930  0.020  1.080
 BMO  C24  C23   aromatic  1.361  0.020  1.361
 BMO  C24  H24   single    0.930  0.020  1.080
 BMO  C23  C28   aromatic  1.425  0.020  1.425
 BMO  C23  H23   single    0.930  0.020  1.080
 BMO  C28  N29   aromatic  1.332  0.020  1.332
 BMO  N29  C31   aromatic  1.333  0.020  1.333
 BMO  C31  C30   aromatic  1.427  0.020  1.427
 BMO  C31  C33   aromatic  1.425  0.020  1.425
 BMO  C30  C34   aromatic  1.421  0.020  1.421
 BMO  C34  C35   aromatic  1.362  0.020  1.362
 BMO  C34  H34   single    0.930  0.020  1.080
 BMO  C35  C32   aromatic  1.415  0.020  1.415
 BMO  C35  H35   single    0.930  0.020  1.080
 BMO  C32  C33   aromatic  1.362  0.020  1.362
 BMO  C32  H32   single    0.930  0.020  1.080
 BMO  C33  H33   single    0.930  0.020  1.080
 BMO  C1   C2    single    1.522  0.020  1.522
 BMO  C1   H11   single    0.970  0.020  1.090
 BMO  C1   H12A  single    0.970  0.020  1.090
 BMO  C2   C3    single    1.523  0.020  1.523
 BMO  C2   H21   single    0.970  0.020  1.090
 BMO  C2   H22   single    0.970  0.020  1.090
 BMO  C3   N1    single    1.453  0.020  1.453
 BMO  C3   H31   single    0.970  0.020  1.090
 BMO  C3   H32A  single    0.970  0.020  1.090
 BMO  N1   C4    single    1.346  0.020  1.346
 BMO  N1   HN1   single    0.860  0.020  1.020
 BMO  C4   C5    aromatic  1.422  0.020  1.422
 BMO  C4   C16   aromatic  1.428  0.020  1.428
 BMO  C5   C6    aromatic  1.423  0.020  1.423
 BMO  C5   C10   aromatic  1.430  0.020  1.430
 BMO  C6   C7    aromatic  1.364  0.020  1.364
 BMO  C6   H6    single    0.930  0.020  1.080
 BMO  C7   C8    aromatic  1.415  0.020  1.415
 BMO  C7   H7    single    0.930  0.020  1.080
 BMO  C8   C9    aromatic  1.361  0.020  1.361
 BMO  C8   H8    single    0.930  0.020  1.080
 BMO  C9   C10   aromatic  1.425  0.020  1.425
 BMO  C9   H9    single    0.930  0.020  1.080
 BMO  C10  N2    aromatic  1.331  0.020  1.331
 BMO  N2   C11   aromatic  1.334  0.020  1.334
 BMO  C11  C12   aromatic  1.424  0.020  1.424
 BMO  C11  C16   aromatic  1.425  0.020  1.425
 BMO  C12  C13   aromatic  1.363  0.020  1.363
 BMO  C12  H12   single    0.930  0.020  1.080
 BMO  C13  C14   aromatic  1.413  0.020  1.413
 BMO  C13  H13   single    0.930  0.020  1.080
 BMO  C14  C15   aromatic  1.365  0.020  1.365
 BMO  C14  H14   single    0.930  0.020  1.080
 BMO  C15  C16   aromatic  1.419  0.020  1.419
 BMO  C15  H15   single    0.930  0.020  1.080

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
 BMO  H171  N17  C1    108.82  3.000
 BMO  H171  N17  C19   109.28  3.000
 BMO  C1    N17  C19   113.52  3.000
 BMO  H192  C19  H191  105.89  3.000
 BMO  H192  C19  C36   109.76  3.000
 BMO  H191  C19  C36   109.32  3.000
 BMO  H192  C19  N17   107.45  3.000
 BMO  H191  C19  N17   113.04  3.000
 BMO  C36   C19  N17   111.19  3.000
 BMO  H362  C36  H361  106.41  3.000
 BMO  H362  C36  C22   107.94  3.000
 BMO  H361  C36  C22   109.71  3.000
 BMO  H362  C36  C19   109.88  3.000
 BMO  H361  C36  C19   109.48  3.000
 BMO  C22   C36  C19   113.19  3.000
 BMO  H222  C22  H221  107.07  3.000
 BMO  H222  C22  N20   109.15  3.000
 BMO  H221  C22  N20   110.08  3.000
 BMO  H222  C22  C36   109.62  3.000
 BMO  H221  C22  C36   109.66  3.000
 BMO  N20   C22  C36   111.17  3.000
 BMO  HN20  N20  C21   114.95  3.000
 BMO  HN20  N20  C22   112.15  3.000
 BMO  C21   N20  C22   124.44  3.000
 BMO  C30   C21  C27   117.64  3.000
 BMO  C30   C21  N20   121.08  3.000
 BMO  C27   C21  N20   121.26  3.000
 BMO  C28   C27  C26   118.63  3.000
 BMO  C28   C27  C21   118.32  3.000
 BMO  C26   C27  C21   122.96  3.000
 BMO  H26   C26  C25   118.85  3.000
 BMO  H26   C26  C27   119.97  3.000
 BMO  C25   C26  C27   121.13  3.000
 BMO  H25   C25  C24   119.79  3.000
 BMO  H25   C25  C26   120.07  3.000
 BMO  C24   C25  C26   120.14  3.000
 BMO  H24   C24  C23   120.04  3.000
 BMO  H24   C24  C25   119.55  3.000
 BMO  C23   C24  C25   120.38  3.000
 BMO  H23   C23  C28   117.72  3.000
 BMO  H23   C23  C24   121.19  3.000
 BMO  C28   C23  C24   121.08  3.000
 BMO  N29   C28  C23   117.84  3.000
 BMO  N29   C28  C27   123.74  3.000
 BMO  C23   C28  C27   118.41  3.000
 BMO  C31   N29  C28   118.04  3.000
 BMO  C33   C31  C30   118.48  3.000
 BMO  C33   C31  N29   117.76  3.000
 BMO  C30   C31  N29   123.74  3.000
 BMO  C34   C30  C31   118.55  3.000
 BMO  C34   C30  C21   123.09  3.000
 BMO  C31   C30  C21   118.31  3.000
 BMO  H34   C34  C35   117.89  3.000
 BMO  H34   C34  C30   120.77  3.000
 BMO  C35   C34  C30   121.34  3.000
 BMO  H35   C35  C32   119.75  3.000
 BMO  H35   C35  C34   120.11  3.000
 BMO  C32   C35  C34   120.14  3.000
 BMO  H32   C32  C33   120.16  3.000
 BMO  H32   C32  C35   119.51  3.000
 BMO  C33   C32  C35   120.32  3.000
 BMO  H33   C33  C32   121.22  3.000
 BMO  H33   C33  C31   117.63  3.000
 BMO  C32   C33  C31   121.15  3.000
 BMO  H12A  C1   H11   105.88  3.000
 BMO  H12A  C1   C2    109.04  3.000
 BMO  H11   C1   C2    109.96  3.000
 BMO  H12A  C1   N17   112.95  3.000
 BMO  H11   C1   N17   108.01  3.000
 BMO  C2    C1   N17   110.87  3.000
 BMO  H22   C2   H21   105.71  3.000
 BMO  H22   C2   C3    107.91  3.000
 BMO  H21   C2   C3    110.05  3.000
 BMO  H22   C2   C1    109.52  3.000
 BMO  H21   C2   C1    109.72  3.000
 BMO  C3    C2   C1    113.61  3.000
 BMO  H32A  C3   H31   108.00  3.000
 BMO  H32A  C3   N1    109.45  3.000
 BMO  H31   C3   N1    110.90  3.000
 BMO  H32A  C3   C2    108.70  3.000
 BMO  H31   C3   C2    109.41  3.000
 BMO  N1    C3   C2    110.31  3.000
 BMO  HN1   N1   C4    115.91  3.000
 BMO  HN1   N1   C3    113.28  3.000
 BMO  C4    N1   C3    129.61  3.000
 BMO  C16   C4   C5    117.16  3.000
 BMO  C16   C4   N1    119.34  3.000
 BMO  C5    C4   N1    123.48  3.000
 BMO  C10   C5   C6    117.99  3.000
 BMO  C10   C5   C4    118.10  3.000
 BMO  C6    C5   C4    123.81  3.000
 BMO  H6    C6   C7    118.10  3.000
 BMO  H6    C6   C5    120.25  3.000
 BMO  C7    C6   C5    121.59  3.000
 BMO  H7    C7   C8    120.02  3.000
 BMO  H7    C7   C6    119.86  3.000
 BMO  C8    C7   C6    120.11  3.000
 BMO  H8    C8   C9    120.13  3.000
 BMO  H8    C8   C7    119.73  3.000
 BMO  C9    C8   C7    120.12  3.000
 BMO  H9    C9   C10   117.52  3.000
 BMO  H9    C9   C8    121.12  3.000
 BMO  C10   C9   C8    121.34  3.000
 BMO  N2    C10  C9    117.24  3.000
 BMO  N2    C10  C5    124.23  3.000
 BMO  C9    C10  C5    118.51  3.000
 BMO  C11   N2   C10   117.76  3.000
 BMO  C16   C11  C12   118.56  3.000
 BMO  C16   C11  N2    123.95  3.000
 BMO  C12   C11  N2    117.48  3.000
 BMO  H12   C12  C13   121.09  3.000
 BMO  H12   C12  C11   117.59  3.000
 BMO  C13   C12  C11   121.32  3.000
 BMO  H13   C13  C14   119.69  3.000
 BMO  H13   C13  C12   120.17  3.000
 BMO  C14   C13  C12   120.13  3.000
 BMO  H14   C14  C15   119.95  3.000
 BMO  H14   C14  C13   120.02  3.000
 BMO  C15   C14  C13   120.03  3.000
 BMO  H15   C15  C16   120.98  3.000
 BMO  H15   C15  C14   117.45  3.000
 BMO  C16   C15  C14   121.57  3.000
 BMO  C15   C16  C11   118.33  3.000
 BMO  C15   C16  C4    123.21  3.000
 BMO  C11   C16  C4    118.44  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
 BMO  CONST_01  C25  C26  C27  C21   180.00   0.0  0
 BMO  CONST_02  C23  C28  C27  C21   180.00   0.0  0
 BMO  CONST_03  N29  C28  C27  C21     0.00   0.0  0
 BMO  CONST_04  N29  C31  C30  C21     0.00   0.0  0
 BMO  CONST_05  C33  C31  C30  C21   180.00   0.0  0
 BMO  CONST_06  C35  C34  C30  C21   180.00   0.0  0
 BMO  CONST_07  C31  C30  C21  C27     0.00   0.0  0
 BMO  CONST_08  C34  C30  C21  C27   180.00   0.0  0
 BMO  CONST_09  C24  C25  C26  C27     0.00   0.0  0
 BMO  CONST_10  C24  C23  C28  C27     0.00   0.0  0
 BMO  CONST_11  C31  N29  C28  C27     0.00   0.0  0
 BMO  CONST_12  C30  C21  C27  C26   180.00   0.0  0
 BMO  CONST_13  C23  C28  C27  C26     0.00   0.0  0
 BMO  CONST_14  N29  C28  C27  C26   180.00   0.0  0
 BMO  CONST_15  C23  C24  C25  C26     0.00   0.0  0
 BMO  CONST_16  C28  C27  C26  C25     0.00   0.0  0
 BMO  CONST_17  C28  C23  C24  C25     0.00   0.0  0
 BMO  CONST_18  N29  C28  C23  C24   180.00   0.0  0
 BMO  CONST_19  C31  N29  C28  C23   180.00   0.0  0
 BMO  CONST_20  C30  C21  C27  C28     0.00   0.0  0
 BMO  CONST_21  C30  C31  N29  C28     0.00   0.0  0
 BMO  CONST_22  C33  C31  N29  C28   180.00   0.0  0
 BMO  CONST_23  C34  C30  C31  N29   180.00   0.0  0
 BMO  CONST_24  C32  C33  C31  N29   180.00   0.0  0
 BMO  CONST_25  C35  C34  C30  C31     0.00   0.0  0
 BMO  CONST_26  C35  C32  C33  C31     0.00   0.0  0
 BMO  CONST_27  C32  C33  C31  C30     0.00   0.0  0
 BMO  CONST_28  C32  C35  C34  C30     0.00   0.0  0
 BMO  CONST_29  C33  C31  C30  C34     0.00   0.0  0
 BMO  CONST_30  C33  C32  C35  C34     0.00   0.0  0
 BMO  CONST_31  C7   C6   C5   C4    180.00   0.0  0
 BMO  CONST_32  C9   C10  C5   C4    180.00   0.0  0
 BMO  CONST_33  N2   C10  C5   C4      0.00   0.0  0
 BMO  CONST_34  N2   C11  C16  C4      0.00   0.0  0
 BMO  CONST_35  C12  C11  C16  C4    180.00   0.0  0
 BMO  CONST_36  C14  C15  C16  C4    180.00   0.0  0
 BMO  CONST_37  C11  C16  C4   C5      0.00   0.0  0
 BMO  CONST_38  C15  C16  C4   C5    180.00   0.0  0
 BMO  CONST_39  C8   C7   C6   C5      0.00   0.0  0
 BMO  CONST_40  C8   C9   C10  C5      0.00   0.0  0
 BMO  CONST_41  C11  N2   C10  C5      0.00   0.0  0
 BMO  CONST_42  C16  C4   C5   C6    180.00   0.0  0
 BMO  CONST_43  C9   C10  C5   C6      0.00   0.0  0
 BMO  CONST_44  N2   C10  C5   C6    180.00   0.0  0
 BMO  CONST_45  C9   C8   C7   C6      0.00   0.0  0
 BMO  CONST_46  C10  C5   C6   C7      0.00   0.0  0
 BMO  CONST_47  C10  C9   C8   C7      0.00   0.0  0
 BMO  CONST_48  N2   C10  C9   C8    180.00   0.0  0
 BMO  CONST_49  C11  N2   C10  C9    180.00   0.0  0
 BMO  CONST_50  C16  C4   C5   C10     0.00   0.0  0
 BMO  CONST_51  C12  C11  N2   C10   180.00   0.0  0
 BMO  CONST_52  C16  C11  N2   C10     0.00   0.0  0
 BMO  CONST_53  C13  C12  C11  N2    180.00   0.0  0
 BMO  CONST_54  C15  C16  C11  N2    180.00   0.0  0
 BMO  CONST_55  C14  C13  C12  C11     0.00   0.0  0
 BMO  CONST_56  C14  C15  C16  C11     0.00   0.0  0
 BMO  CONST_57  C15  C16  C11  C12     0.00   0.0  0
 BMO  CONST_58  C15  C14  C13  C12     0.00   0.0  0
 BMO  CONST_59  C16  C11  C12  C13     0.00   0.0  0
 BMO  CONST_60  C16  C15  C14  C13     0.00   0.0  0
 BMO  CONST_61  C26  C27  C21  N20     0.00   0.0  0
 BMO  CONST_62  C28  C27  C21  N20   180.00   0.0  0
 BMO  CONST_63  C31  C30  C21  N20   180.00   0.0  0
 BMO  CONST_64  C34  C30  C21  N20     0.00   0.0  0
 BMO  CONST_65  C6   C5   C4   N1      0.00   0.0  0
 BMO  CONST_66  C10  C5   C4   N1    180.00   0.0  0
 BMO  CONST_67  C11  C16  C4   N1    180.00   0.0  0
 BMO  CONST_68  C15  C16  C4   N1      0.00   0.0  0
 BMO  CONST_69  H26  C26  C27  C21     0.00   0.0  0
 BMO  CONST_70  H34  C34  C30  C21     0.00   0.0  0
 BMO  CONST_71  H25  C25  C26  C27   180.00   0.0  0
 BMO  CONST_72  H23  C23  C28  C27   180.00   0.0  0
 BMO  CONST_73  H24  C24  C25  C26   180.00   0.0  0
 BMO  CONST_74  H33  C33  C31  N29     0.00   0.0  0
 BMO  CONST_75  H32  C32  C33  C31   180.00   0.0  0
 BMO  CONST_76  H35  C35  C34  C30   180.00   0.0  0
 BMO  CONST_77  H6   C6   C5   C4      0.00   0.0  0
 BMO  CONST_78  H15  C15  C16  C4      0.00   0.0  0
 BMO  CONST_79  H7   C7   C6   C5    180.00   0.0  0
 BMO  CONST_80  H9   C9   C10  C5    180.00   0.0  0
 BMO  CONST_81  H8   C8   C7   C6    180.00   0.0  0
 BMO  CONST_82  H12  C12  C11  N2      0.00   0.0  0
 BMO  CONST_83  H13  C13  C12  C11   180.00   0.0  0
 BMO  CONST_84  H14  C14  C13  C12   180.00   0.0  0
 BMO  Var_01    C21  N20  C22  C36  -110.67  30.0  3
 BMO  Var_02    C4   N1   C3   C2   -138.50  30.0  3
 BMO  Var_03    C22  C36  C19  N17  -176.21  30.0  3
 BMO  Var_04    C3   C2   C1   N17    61.59  30.0  3
 BMO  Var_05    C2   C1   N17  C19  -175.16  30.0  3
 BMO  Var_06    N20  C22  C36  C19    65.58  30.0  3
 BMO  Var_07    C1   N17  C19  C36   174.86  30.0  1
 BMO  Var_08    N1   C3   C2   C1     71.24  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
 BMO  plan-1  N20   0.020
 BMO  plan-1  C21   0.020
 BMO  plan-1  C27   0.020
 BMO  plan-1  C26   0.020
 BMO  plan-1  C25   0.020
 BMO  plan-1  C24   0.020
 BMO  plan-1  C23   0.020
 BMO  plan-1  C28   0.020
 BMO  plan-1  N29   0.020
 BMO  plan-1  C31   0.020
 BMO  plan-1  C30   0.020
 BMO  plan-1  C34   0.020
 BMO  plan-1  C35   0.020
 BMO  plan-1  C32   0.020
 BMO  plan-1  C33   0.020
 BMO  plan-1  H26   0.020
 BMO  plan-1  H25   0.020
 BMO  plan-1  H24   0.020
 BMO  plan-1  H23   0.020
 BMO  plan-1  H34   0.020
 BMO  plan-1  H35   0.020
 BMO  plan-1  H32   0.020
 BMO  plan-1  H33   0.020
 BMO  plan-2  N1    0.020
 BMO  plan-2  C4    0.020
 BMO  plan-2  C5    0.020
 BMO  plan-2  C6    0.020
 BMO  plan-2  C7    0.020
 BMO  plan-2  C8    0.020
 BMO  plan-2  C9    0.020
 BMO  plan-2  C10   0.020
 BMO  plan-2  N2    0.020
 BMO  plan-2  C11   0.020
 BMO  plan-2  C12   0.020
 BMO  plan-2  C13   0.020
 BMO  plan-2  C14   0.020
 BMO  plan-2  C15   0.020
 BMO  plan-2  C16   0.020
 BMO  plan-2  H6    0.020
 BMO  plan-2  H7    0.020
 BMO  plan-2  H8    0.020
 BMO  plan-2  H9    0.020
 BMO  plan-2  H12   0.020
 BMO  plan-2  H13   0.020
 BMO  plan-2  H14   0.020
 BMO  plan-2  H15   0.020
 BMO  plan-3  C22   0.020
 BMO  plan-3  N20   0.020
 BMO  plan-3  C21   0.020
 BMO  plan-3  HN20  0.020
 BMO  plan-4  C3    0.020
 BMO  plan-4  N1    0.020
 BMO  plan-4  C4    0.020
 BMO  plan-4  HN1   0.020

