# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 07:39:26 2020
#   Inital geometry file: a 170 line input string
#   Ligand name: 6-(2,6-dimethylphenyl)-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimido[5',4':5,6]pyrimido[1,2-a]benzimidazol-5(6H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)c2ccc(Nc3ncc4C(=O)N(c5nc6ccccc6n5c4n3)c7c(C)cccc7C)cc2
#
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
 AM9  AM9  6-(2,6-dimethylphenyl)-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimido[5',4':5,6]pyrimido[1,2-a]benzimidazol-5(6H)-one  ligand  70  40  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_AM9
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
 AM9  C1    C  CR6   0   0.628   0.6058  -0.3824  -0.0846
 AM9  N1    N  N     0  -0.501  -0.5496  -1.0641  -0.1121
 AM9  C2    C  CR66  0   0.609  -1.6447  -0.3504  -0.0665
 AM9  C3    C  CR66  0  -0.312  -1.6571   1.0473   0.0080
 AM9  C4    C  CR16  0   0.021  -0.3972   1.6385   0.0363
 AM9  N2    N  N     0  -0.461   0.7209   0.9518  -0.0091
 AM9  N3    N  NH1   0  -0.747   1.7127  -1.1367  -0.1312
 AM9  C5    C  CR6   0   0.316   3.0615  -0.7424  -0.1075
 AM9  C6    C  CR16  0  -0.311   3.9781  -1.6046   0.4932
 AM9  C7    C  CR16  0  -0.324   5.3264  -1.3090   0.5213
 AM9  C8    C  CR6   0   0.363   5.8263  -0.1291  -0.0501
 AM9  C9    C  CR16  0  -0.359   4.8968   0.7184  -0.6630
 AM9  C10   C  CR16  0  -0.267   3.5416   0.4219  -0.6929
 AM9  N4    N  N     0  -0.701  -2.8577  -0.9859  -0.0909
 AM9  C11   C  CR56  0   0.756  -4.0519  -0.2977  -0.0423
 AM9  N5    N  NR6   0  -0.726  -4.0524   1.0684   0.0286
 AM9  C12   C  CR6   0   0.576  -2.8853   1.8213   0.0557
 AM9  C13   C  CR56  0   0.350  -3.1927  -2.3364  -0.1570
 AM9  C14   C  CR56  0   0.138  -4.5947  -2.3417  -0.1423
 AM9  N6    N  N     0  -0.486  -5.0959  -1.0549  -0.0702
 AM9  C15   C  CR16  0  -0.286  -2.4395  -3.4969  -0.2237
 AM9  C16   C  CR16  0  -0.275  -3.1462  -4.6910  -0.2765
 AM9  C17   C  CR16  0  -0.261  -4.5433  -4.7158  -0.2626
 AM9  C18   C  CR16  0  -0.335  -5.2846  -3.5461  -0.1958
 AM9  O1    O  O     0  -0.434  -2.9296   3.0325   0.1153
 AM9  C19   C  CR6   0   0.207  -5.3160   1.7399   0.0770
 AM9  C20   C  CR6   0   0.121  -5.8750   2.0149   1.3223
 AM9  C21   C  CR16  0  -0.351  -7.1000   2.6748   1.3487
 AM9  C22   C  CR16  0  -0.210  -7.7319   3.0421   0.1705
 AM9  C23   C  CR16  0  -0.351  -7.1526   2.7498  -1.0550
 AM9  C24   C  CR6   0   0.121  -5.9298   2.0893  -1.1233
 AM9  C25   C  CH3   0  -0.739  -5.3040   1.7552  -2.4441
 AM9  C26   C  CH3   0  -0.739  -5.1854   1.6161   2.5925
 AM9  N7    N  NT    0  -0.516   7.1831   0.1775   0.0292
 AM9  C27   C  CH2   0  -0.307   8.1303  -0.8798  -0.2973
 AM9  C28   C  CH2   0  -0.283   9.5209  -0.5269   0.1906
 AM9  N8    N  NT    0  -0.412   9.9521   0.7385  -0.3637
 AM9  C29   C  CH2   0  -0.278   9.0204   1.7795   0.0127
 AM9  C30   C  CH2   0  -0.316   7.6175   1.4651  -0.4726
 AM9  C31   C  CH3   0  -0.518  11.3036   1.0651   0.0289
 AM9  H4    H  HCR6  0   0.291  -0.3071   2.7172   0.1009
 AM9  HN3   H  HNH1  0   0.417   1.5401  -2.1313  -0.1087
 AM9  H6    H  HCR6  0   0.269   3.6318  -2.5201   0.9581
 AM9  H7    H  HCR6  0   0.265   5.9885  -2.0009   1.0246
 AM9  H9    H  HCR6  0   0.271   5.2158   1.6283  -1.1510
 AM9  H10   H  HCR6  0   0.269   2.8727   1.1061  -1.1921
 AM9  H15   H  HCR6  0   0.281  -1.3609  -3.4797  -0.2349
 AM9  H16   H  HCR6  0   0.261  -2.5983  -5.6223  -0.3310
 AM9  H17   H  HCR6  0   0.260  -5.0559  -5.6678  -0.3054
 AM9  H18   H  HCR6  0   0.262  -6.3663  -3.5650  -0.1849
 AM9  H21   H  HCR6  0   0.255  -7.5605   2.8990   2.3028
 AM9  H22   H  HCR6  0   0.259  -8.6831   3.5572   0.2075
 AM9  H23   H  HCR6  0   0.255  -7.6536   3.0338  -1.9722
 AM9  H25   H  HCH3  0   0.252  -5.2068   0.6762  -2.5789
 AM9  H25A  H  HCH3  0   0.259  -5.9112   2.1347  -3.2638
 AM9  H25B  H  HCH3  0   0.251  -4.3073   2.1870  -2.5468
 AM9  H26   H  HCH3  0   0.253  -4.2502   2.1612   2.7318
 AM9  H26A  H  HCH3  0   0.259  -5.8166   1.8276   3.4538
 AM9  H26B  H  HCH3  0   0.250  -4.9482   0.5515   2.6115
 AM9  H27   H  HCH2  0   0.255   7.8283  -1.8143   0.1702
 AM9  H27A  H  HCH2  0   0.216   8.1578  -1.0515  -1.3832
 AM9  H28   H  HCH2  0   0.193   9.5264  -0.5136   1.2949
 AM9  H28A  H  HCH2  0   0.241  10.2111  -1.3128  -0.1253
 AM9  H29   H  HCH2  0   0.193   8.9966   1.9271   1.1068
 AM9  H29A  H  HCH2  0   0.241   9.3377   2.7256  -0.4322
 AM9  H30   H  HCH2  0   0.213   7.5901   1.5056  -1.5725
 AM9  H30A  H  HCH2  0   0.252   6.9532   2.2460  -0.0998
 AM9  H31   H  HCH3  0   0.234  11.9867   0.2760  -0.2893
 AM9  H31A  H  HCH3  0   0.234  11.6182   1.9932  -0.4507
 AM9  H31B  H  HCH3  0   0.192  11.4207   1.1928   1.1164

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
 AM9  N2   C1    aromatic  1.341  0.020  1.341
 AM9  N3   C1    single    1.340  0.020  1.340
 AM9  C1   N1    aromatic  1.342  0.020  1.342
 AM9  N1   C2    aromatic  1.308  0.020  1.308
 AM9  C3   C2    aromatic  1.400  0.020  1.400
 AM9  C2   N4    aromatic  1.370  0.020  1.370
 AM9  C4   C3    aromatic  1.392  0.020  1.392
 AM9  C3   C12   single    1.453  0.020  1.453
 AM9  N2   C4    aromatic  1.313  0.020  1.313
 AM9  C4   H4    single    0.930  0.020  1.080
 AM9  N3   C5    single    1.405  0.020  1.405
 AM9  N3   HN3   single    0.860  0.020  1.020
 AM9  C10  C5    aromatic  1.389  0.020  1.389
 AM9  C5   C6    aromatic  1.394  0.020  1.394
 AM9  C6   C7    aromatic  1.381  0.020  1.381
 AM9  C6   H6    single    0.930  0.020  1.080
 AM9  C8   C7    aromatic  1.403  0.020  1.403
 AM9  C7   H7    single    0.930  0.020  1.080
 AM9  C9   C8    aromatic  1.399  0.020  1.399
 AM9  C8   N7    single    1.393  0.020  1.393
 AM9  C10  C9    aromatic  1.388  0.020  1.388
 AM9  C9   H9    single    0.930  0.020  1.080
 AM9  C10  H10   single    0.930  0.020  1.080
 AM9  N4   C11   aromatic  1.379  0.020  1.379
 AM9  N4   C13   aromatic  1.393  0.020  1.393
 AM9  N5   C11   single    1.368  0.020  1.368
 AM9  C11  N6    aromatic  1.290  0.020  1.290
 AM9  C12  N5    single    1.389  0.020  1.389
 AM9  N5   C19   single    1.432  0.020  1.432
 AM9  O1   C12   double    1.213  0.020  1.213
 AM9  C15  C13   aromatic  1.385  0.020  1.385
 AM9  C13  C14   aromatic  1.402  0.020  1.402
 AM9  N6   C14   aromatic  1.383  0.020  1.383
 AM9  C14  C18   aromatic  1.389  0.020  1.389
 AM9  C15  C16   aromatic  1.389  0.020  1.389
 AM9  C15  H15   single    0.930  0.020  1.080
 AM9  C16  C17   aromatic  1.397  0.020  1.397
 AM9  C16  H16   single    0.930  0.020  1.080
 AM9  C17  C18   aromatic  1.386  0.020  1.386
 AM9  C17  H17   single    0.930  0.020  1.080
 AM9  C18  H18   single    0.930  0.020  1.080
 AM9  C24  C19   aromatic  1.393  0.020  1.393
 AM9  C19  C20   aromatic  1.392  0.020  1.392
 AM9  C20  C26   single    1.499  0.020  1.499
 AM9  C20  C21   aromatic  1.392  0.020  1.392
 AM9  C22  C21   aromatic  1.387  0.020  1.387
 AM9  C21  H21   single    0.930  0.020  1.080
 AM9  C23  C22   aromatic  1.387  0.020  1.387
 AM9  C22  H22   single    0.930  0.020  1.080
 AM9  C24  C23   aromatic  1.392  0.020  1.392
 AM9  C23  H23   single    0.930  0.020  1.080
 AM9  C25  C24   single    1.499  0.020  1.499
 AM9  C25  H25   single    0.970  0.020  1.090
 AM9  C25  H25A  single    0.970  0.020  1.090
 AM9  C25  H25B  single    0.970  0.020  1.090
 AM9  C26  H26   single    0.970  0.020  1.090
 AM9  C26  H26A  single    0.970  0.020  1.090
 AM9  C26  H26B  single    0.970  0.020  1.090
 AM9  C27  N7    single    1.457  0.020  1.457
 AM9  N7   C30   single    1.449  0.020  1.449
 AM9  C27  C28   single    1.515  0.020  1.515
 AM9  C27  H27   single    0.970  0.020  1.090
 AM9  C27  H27A  single    0.970  0.020  1.090
 AM9  C28  N8    single    1.447  0.020  1.447
 AM9  C28  H28   single    0.970  0.020  1.090
 AM9  C28  H28A  single    0.970  0.020  1.090
 AM9  N8   C31   single    1.445  0.020  1.445
 AM9  N8   C29   single    1.447  0.020  1.447
 AM9  C30  C29   single    1.517  0.020  1.517
 AM9  C29  H29   single    0.970  0.020  1.090
 AM9  C29  H29A  single    0.970  0.020  1.090
 AM9  C30  H30   single    0.970  0.020  1.090
 AM9  C30  H30A  single    0.970  0.020  1.090
 AM9  C31  H31   single    0.970  0.020  1.090
 AM9  C31  H31A  single    0.970  0.020  1.090
 AM9  C31  H31B  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
 AM9  N3    C1   N2    119.40  3.000
 AM9  N3    C1   N1    115.12  3.000
 AM9  N2    C1   N1    125.48  3.000
 AM9  C2    N1   C1    116.30  3.000
 AM9  N4    C2   C3    117.16  3.000
 AM9  N4    C2   N1    119.20  3.000
 AM9  C3    C2   N1    123.65  3.000
 AM9  C12   C3   C4    122.57  3.000
 AM9  C12   C3   C2    122.77  3.000
 AM9  C4    C3   C2    114.66  3.000
 AM9  H4    C4   N2    116.85  3.000
 AM9  H4    C4   C3    119.93  3.000
 AM9  N2    C4   C3    123.22  3.000
 AM9  C4    N2   C1    116.69  3.000
 AM9  HN3   N3   C5    116.11  3.000
 AM9  HN3   N3   C1    114.36  3.000
 AM9  C5    N3   C1    129.35  3.000
 AM9  C10   C5   C6    118.21  3.000
 AM9  C6    C5   N3    117.69  3.000
 AM9  C10   C5   N3    124.04  3.000
 AM9  H6    C6   C7    118.97  3.000
 AM9  H6    C6   C5    119.81  3.000
 AM9  C7    C6   C5    121.22  3.000
 AM9  H7    C7   C8    120.61  3.000
 AM9  H7    C7   C6    118.05  3.000
 AM9  C8    C7   C6    121.31  3.000
 AM9  N7    C8   C9    122.58  3.000
 AM9  N7    C8   C7    120.59  3.000
 AM9  C9    C8   C7    116.81  3.000
 AM9  H9    C9   C10   117.29  3.000
 AM9  H9    C9   C8    120.78  3.000
 AM9  C10   C9   C8    121.93  3.000
 AM9  H10   C10  C9    118.68  3.000
 AM9  H10   C10  C5    120.81  3.000
 AM9  C9    C10  C5    120.51  3.000
 AM9  C13   N4   C11   106.10  3.000
 AM9  C13   N4   C2    131.58  3.000
 AM9  C11   N4   C2    122.33  3.000
 AM9  N6    C11  N5    125.94  3.000
 AM9  N6    C11  N4    114.02  3.000
 AM9  N5    C11  N4    120.03  3.000
 AM9  C19   N5   C12   119.12  3.000
 AM9  C19   N5   C11   118.07  3.000
 AM9  C12   N5   C11   122.82  3.000
 AM9  O1    C12  N5    120.75  3.000
 AM9  O1    C12  C3    124.36  3.000
 AM9  N5    C12  C3    114.89  3.000
 AM9  C15   C13  C14   122.76  3.000
 AM9  C14   C13  N4    104.10  3.000
 AM9  C15   C13  N4    133.14  3.000
 AM9  C18   C14  N6    128.96  3.000
 AM9  C18   C14  C13   119.97  3.000
 AM9  N6    C14  C13   111.07  3.000
 AM9  C14   N6   C11   104.72  3.000
 AM9  H15   C15  C16   121.48  3.000
 AM9  H15   C15  C13   122.06  3.000
 AM9  C16   C15  C13   116.46  3.000
 AM9  H16   C16  C17   119.45  3.000
 AM9  H16   C16  C15   118.97  3.000
 AM9  C17   C16  C15   121.58  3.000
 AM9  H17   C17  C18   119.39  3.000
 AM9  H17   C17  C16   119.26  3.000
 AM9  C18   C17  C16   121.34  3.000
 AM9  H18   C18  C17   121.35  3.000
 AM9  H18   C18  C14   120.76  3.000
 AM9  C17   C18  C14   117.89  3.000
 AM9  C24   C19  C20   122.98  3.000
 AM9  C20   C19  N5    118.50  3.000
 AM9  C24   C19  N5    118.52  3.000
 AM9  C26   C20  C21   120.99  3.000
 AM9  C21   C20  C19   117.64  3.000
 AM9  C26   C20  C19   121.37  3.000
 AM9  H21   C21  C22   120.00  3.000
 AM9  H21   C21  C20   119.29  3.000
 AM9  C22   C21  C20   120.71  3.000
 AM9  H22   C22  C23   119.85  3.000
 AM9  H22   C22  C21   119.84  3.000
 AM9  C23   C22  C21   120.31  3.000
 AM9  H23   C23  C24   119.30  3.000
 AM9  H23   C23  C22   120.00  3.000
 AM9  C24   C23  C22   120.70  3.000
 AM9  C25   C24  C23   121.06  3.000
 AM9  C25   C24  C19   121.30  3.000
 AM9  C23   C24  C19   117.64  3.000
 AM9  H25B  C25  H25A  107.50  3.000
 AM9  H25B  C25  H25   107.35  3.000
 AM9  H25A  C25  H25   107.54  3.000
 AM9  H25B  C25  C24   112.09  3.000
 AM9  H25A  C25  C24   110.66  3.000
 AM9  H25   C25  C24   111.48  3.000
 AM9  H26B  C26  H26A  107.57  3.000
 AM9  H26B  C26  H26   107.38  3.000
 AM9  H26A  C26  H26   107.39  3.000
 AM9  H26B  C26  C20   111.98  3.000
 AM9  H26A  C26  C20   110.61  3.000
 AM9  H26   C26  C20   111.68  3.000
 AM9  C30   N7   C27   111.87  3.000
 AM9  C30   N7   C8    117.90  3.000
 AM9  C27   N7   C8    117.43  3.000
 AM9  H27A  C27  H27   107.29  3.000
 AM9  H27A  C27  C28   109.35  3.000
 AM9  H27   C27  C28   108.45  3.000
 AM9  H27A  C27  N7    110.54  3.000
 AM9  H27   C27  N7    110.29  3.000
 AM9  C28   C27  N7    110.83  3.000
 AM9  H28A  C28  H28   107.14  3.000
 AM9  H28A  C28  N8    109.27  3.000
 AM9  H28   C28  N8    111.77  3.000
 AM9  H28A  C28  C27   108.61  3.000
 AM9  H28   C28  C27   109.23  3.000
 AM9  N8    C28  C27   110.71  3.000
 AM9  C31   N8   C29   111.66  3.000
 AM9  C29   N8   C28   109.74  3.000
 AM9  C31   N8   C28   111.86  3.000
 AM9  H29A  C29  H29   107.10  3.000
 AM9  H29A  C29  C30   108.52  3.000
 AM9  H29   C29  C30   108.94  3.000
 AM9  H29A  C29  N8    109.28  3.000
 AM9  H29   C29  N8    111.58  3.000
 AM9  C30   C29  N8    111.29  3.000
 AM9  H30A  C30  H30   107.45  3.000
 AM9  H30A  C30  C29   107.79  3.000
 AM9  H30   C30  C29   109.57  3.000
 AM9  H30A  C30  N7    109.58  3.000
 AM9  H30   C30  N7    111.79  3.000
 AM9  C29   C30  N7    110.53  3.000
 AM9  H31B  C31  H31A  107.74  3.000
 AM9  H31B  C31  H31   107.77  3.000
 AM9  H31A  C31  H31   107.85  3.000
 AM9  H31B  C31  N8    113.20  3.000
 AM9  H31A  C31  N8    110.04  3.000
 AM9  H31   C31  N8    110.06  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
 AM9  CONST_01  C3   C4   N2   C1      0.00   0.0  0
 AM9  CONST_02  C3   C2   N1   C1      0.00   0.0  0
 AM9  CONST_03  N4   C2   N1   C1    180.00   0.0  0
 AM9  CONST_04  C4   N2   C1   N1      0.00   0.0  0
 AM9  CONST_05  C4   C3   C2   N1      0.00   0.0  0
 AM9  CONST_06  C11  N4   C2   N1    180.00   0.0  0
 AM9  CONST_07  C13  N4   C2   N1      0.00   0.0  0
 AM9  CONST_08  N2   C1   N1   C2      0.00   0.0  0
 AM9  CONST_09  N2   C4   C3   C2      0.00   0.0  0
 AM9  CONST_10  N6   C11  N4   C2    180.00   0.0  0
 AM9  CONST_11  C15  C13  N4   C2      0.00   0.0  0
 AM9  CONST_12  C14  C13  N4   C2    180.00   0.0  0
 AM9  CONST_13  C11  N4   C2   C3      0.00   0.0  0
 AM9  CONST_14  C13  N4   C2   C3    180.00   0.0  0
 AM9  CONST_15  N4   C2   C3   C4    180.00   0.0  0
 AM9  CONST_16  C8   C9   C10  C5      0.00   0.0  0
 AM9  CONST_17  C8   C7   C6   C5      0.00   0.0  0
 AM9  CONST_18  C9   C10  C5   C6      0.00   0.0  0
 AM9  CONST_19  C9   C8   C7   C6      0.00   0.0  0
 AM9  CONST_20  C10  C5   C6   C7      0.00   0.0  0
 AM9  CONST_21  C10  C9   C8   C7      0.00   0.0  0
 AM9  CONST_22  C14  N6   C11  N4      0.00   0.0  0
 AM9  CONST_23  C16  C15  C13  N4    180.00   0.0  0
 AM9  CONST_24  N6   C14  C13  N4      0.00   0.0  0
 AM9  CONST_25  C18  C14  C13  N4    180.00   0.0  0
 AM9  CONST_26  C15  C13  N4   C11   180.00   0.0  0
 AM9  CONST_27  C14  C13  N4   C11     0.00   0.0  0
 AM9  CONST_28  C13  C14  N6   C11     0.00   0.0  0
 AM9  CONST_29  C18  C14  N6   C11   180.00   0.0  0
 AM9  CONST_30  N6   C11  N4   C13     0.00   0.0  0
 AM9  CONST_31  C17  C16  C15  C13     0.00   0.0  0
 AM9  CONST_32  C17  C18  C14  C13     0.00   0.0  0
 AM9  CONST_33  C16  C15  C13  C14     0.00   0.0  0
 AM9  CONST_34  C16  C17  C18  C14     0.00   0.0  0
 AM9  CONST_35  C15  C13  C14  N6    180.00   0.0  0
 AM9  CONST_36  C17  C18  C14  N6    180.00   0.0  0
 AM9  CONST_37  C18  C14  C13  C15     0.00   0.0  0
 AM9  CONST_38  C18  C17  C16  C15     0.00   0.0  0
 AM9  CONST_39  C22  C23  C24  C19     0.00   0.0  0
 AM9  CONST_40  C22  C21  C20  C19     0.00   0.0  0
 AM9  CONST_41  C23  C24  C19  C20     0.00   0.0  0
 AM9  CONST_42  C23  C22  C21  C20     0.00   0.0  0
 AM9  CONST_43  C24  C19  C20  C21     0.00   0.0  0
 AM9  CONST_44  C24  C23  C22  C21     0.00   0.0  0
 AM9  CONST_45  N7   C8   C7   C6    180.00   0.0  0
 AM9  CONST_46  N7   C8   C9   C10   180.00   0.0  0
 AM9  CONST_47  C23  C24  C19  N5    180.00   0.0  0
 AM9  CONST_48  C21  C20  C19  N5    180.00   0.0  0
 AM9  CONST_49  C11  N5   C12  C3      0.00   0.0  0
 AM9  CONST_50  C19  N5   C12  C3    180.00   0.0  0
 AM9  CONST_51  N3   C1   N1   C2    180.00   0.0  0
 AM9  CONST_52  N3   C1   N2   C4    180.00   0.0  0
 AM9  CONST_53  C9   C10  C5   N3    180.00   0.0  0
 AM9  CONST_54  C7   C6   C5   N3    180.00   0.0  0
 AM9  CONST_55  C25  C24  C19  N5      0.00   0.0  0
 AM9  CONST_56  C26  C20  C19  N5      0.00   0.0  0
 AM9  CONST_57  C25  C24  C19  C20   180.00   0.0  0
 AM9  CONST_58  C26  C20  C21  C22   180.00   0.0  0
 AM9  CONST_59  C25  C24  C23  C22   180.00   0.0  0
 AM9  CONST_60  C26  C20  C19  C24   180.00   0.0  0
 AM9  CONST_61  O1   C12  N5   C11   180.00   0.0  0
 AM9  CONST_62  C19  N5   C12  O1      0.00   0.0  0
 AM9  CONST_63  H4   C4   N2   C1    180.00   0.0  0
 AM9  CONST_64  H9   C9   C10  C5    180.00   0.0  0
 AM9  CONST_65  H7   C7   C6   C5    180.00   0.0  0
 AM9  CONST_66  H10  C10  C5   C6    180.00   0.0  0
 AM9  CONST_67  H6   C6   C7   C8    180.00   0.0  0
 AM9  CONST_68  H15  C15  C13  N4      0.00   0.0  0
 AM9  CONST_69  H16  C16  C15  C13   180.00   0.0  0
 AM9  CONST_70  H18  C18  C14  C13   180.00   0.0  0
 AM9  CONST_71  H17  C17  C18  C14   180.00   0.0  0
 AM9  CONST_72  H23  C23  C24  C19   180.00   0.0  0
 AM9  CONST_73  H21  C21  C20  C19   180.00   0.0  0
 AM9  CONST_74  H22  C22  C21  C20   180.00   0.0  0
 AM9  Var_01    C27  N7   C8   C7     46.91  30.0  2
 AM9  Var_02    C28  C27  N7   C8   -164.51  30.0  1
 AM9  Var_03    C29  C30  N7   C8    165.17  30.0  1
 AM9  Var_04    C24  C19  N5   C11   -88.63  30.0  2
 AM9  Var_05    N8   C28  C27  N7    -56.63  30.0  1
 AM9  Var_06    N8   C29  C30  N7     56.34  30.0  1
 AM9  Var_07    C29  N8   C28  C27    58.57  30.0  1
 AM9  Var_08    C30  C29  N8   C28   -58.61  30.0  1
 AM9  Var_09    C10  C5   N3   C1    -34.71  30.0  2
 AM9  Var_10    C5   N3   C1   N1   -179.35  30.0  2
 AM9  Var_11    H25  C25  C24  C19    62.18  30.0  2
 AM9  Var_12    H26  C26  C20  C19    65.94  30.0  2
 AM9  Var_13    H31  C31  N8   C28    58.01  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
 AM9  plan-1  N3   0.020
 AM9  plan-1  C5   0.020
 AM9  plan-1  C6   0.020
 AM9  plan-1  C7   0.020
 AM9  plan-1  C8   0.020
 AM9  plan-1  C9   0.020
 AM9  plan-1  C10  0.020
 AM9  plan-1  N7   0.020
 AM9  plan-1  H6   0.020
 AM9  plan-1  H7   0.020
 AM9  plan-1  H9   0.020
 AM9  plan-1  H10  0.020
 AM9  plan-2  N5   0.020
 AM9  plan-2  C19  0.020
 AM9  plan-2  C20  0.020
 AM9  plan-2  C21  0.020
 AM9  plan-2  C22  0.020
 AM9  plan-2  C23  0.020
 AM9  plan-2  C24  0.020
 AM9  plan-2  C25  0.020
 AM9  plan-2  C26  0.020
 AM9  plan-2  H21  0.020
 AM9  plan-2  H22  0.020
 AM9  plan-2  H23  0.020
 AM9  plan-3  C1   0.020
 AM9  plan-3  N1   0.020
 AM9  plan-3  C2   0.020
 AM9  plan-3  C3   0.020
 AM9  plan-3  C4   0.020
 AM9  plan-3  N2   0.020
 AM9  plan-3  N3   0.020
 AM9  plan-3  N4   0.020
 AM9  plan-3  C11  0.020
 AM9  plan-3  N5   0.020
 AM9  plan-3  C12  0.020
 AM9  plan-3  C13  0.020
 AM9  plan-3  C14  0.020
 AM9  plan-3  N6   0.020
 AM9  plan-3  C15  0.020
 AM9  plan-3  C16  0.020
 AM9  plan-3  C17  0.020
 AM9  plan-3  C18  0.020
 AM9  plan-3  O1   0.020
 AM9  plan-3  C19  0.020
 AM9  plan-3  H4   0.020
 AM9  plan-3  H15  0.020
 AM9  plan-3  H16  0.020
 AM9  plan-3  H17  0.020
 AM9  plan-3  H18  0.020

