# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 08:30:17 2020
#   Inital geometry file: a 197 line input string
#   Ligand name: 2-benzyl-5-(3-fluoro-4-{[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy}phenyl)-3-methylpyrimidin-4(3H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2c(Oc3ccc(cc3F)C4=CN=C(Cc5ccccc5)N(C)C4=O)ccnc2cc1OCCCN6CCOCC6
#
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
 AM7  AM7  2-benzyl-5-(3-fluoro-4-{[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy}phenyl)-3-methylpyrimidin-4(3H)-one  ligand  80  45  .  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_AM7
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
 AM7  N1    N  NT    0  -0.427  -10.9169   0.0797  -0.7142
 AM7  N3    N  N     0  -0.437    7.7017   0.3302  -0.3334
 AM7  C4    C  CH2   0  -0.303  -11.8794  -0.7939  -1.3597
 AM7  C5    C  CR6   0   0.172   10.4233   0.4612  -0.5691
 AM7  C6    C  CR16  0  -0.302   10.8184   1.4616   0.3130
 AM7  C7    C  CR16  0  -0.243   11.3873   2.6367  -0.1585
 AM7  C8    C  CR16  0  -0.269   11.5676   2.8238  -1.5230
 AM7  C10   C  CR16  0  -0.302   10.6098   0.6548  -1.9334
 AM7  C13   C  CR6   0   0.546    8.3179  -0.7237   0.1024
 AM7  C15   C  CR6   0   0.149    1.3911  -0.1075   0.7570
 AM7  C17   C  CR16  0  -0.474    3.4088  -0.0378  -0.5604
 AM7  C20   C  CR16  0  -0.285    2.1238  -0.5303   1.8525
 AM7  C21   C  CR66  0  -0.009   -2.1782  -0.4454   0.3724
 AM7  C22   C  CR16  0  -0.458   -2.6413   0.8291   0.7818
 AM7  C24   C  CR6   0   0.337   -4.9135   0.1500   0.2688
 AM7  C26   C  CR66  0   0.207   -3.0974  -1.4133  -0.0883
 AM7  C28   C  CR16  0  -0.427   -0.4436  -2.0685  -0.0282
 AM7  C1    C  CH2   0  -0.309  -11.4735   0.5920   0.5251
 AM7  C2    C  CH2   0  -0.185  -12.7924   1.2921   0.2550
 AM7  O1    O  O2    0  -0.485  -13.7177   0.4420  -0.3843
 AM7  C3    C  CH2   0  -0.189  -13.1848  -0.0581  -1.5907
 AM7  C33   C  CH2   0  -0.257   -9.6420  -0.5861  -0.5363
 AM7  C32   C  CH2   0  -0.485   -8.5239   0.3604  -0.1164
 AM7  C31   C  CH2   0  -0.175   -7.1863  -0.3459  -0.1832
 AM7  O3    O  O2    0  -0.460   -6.1866   0.5581   0.2653
 AM7  C25   C  CR16  0  -0.452   -4.4738  -1.0833  -0.1269
 AM7  C23   C  CR6   0   0.335   -3.9743   1.1284   0.7349
 AM7  O2    O  O2    0  -0.458   -4.5205   2.2970   1.0964
 AM7  C35   C  CH3   0  -0.442   -3.6588   3.3145   1.5681
 AM7  N4    N  N     0  -0.450   -2.7267  -2.6468  -0.5000
 AM7  C27   C  CR16  0  -0.090   -1.4525  -2.9408  -0.4642
 AM7  C29   C  CR6   0   0.439   -0.8146  -0.8156   0.3918
 AM7  O4    O  O2    0  -0.496    0.0457   0.1193   0.8547
 AM7  C16   C  CR6   0   0.533    2.0467   0.1324  -0.4398
 AM7  F1    F  F     0  -0.298    1.3281   0.5214  -1.4981
 AM7  C19   C  CR16  0  -0.301    3.4947  -0.7033   1.7474
 AM7  C18   C  CR6   0   0.111    4.1542  -0.4554   0.5428
 AM7  C11   C  CR6   0  -0.182    5.6150  -0.5804   0.4171
 AM7  C12   C  CR6   0   0.568    6.2913  -1.7486   0.9268
 AM7  O5    O  O     0  -0.469    5.7506  -2.6776   1.5048
 AM7  N2    N  NR6   0  -0.537    7.6736  -1.7626   0.6950
 AM7  C34   C  CH3   0  -0.551    8.4127  -2.9315   1.1646
 AM7  C14   C  CR16  0  -0.061    6.3627   0.3851  -0.1810
 AM7  C9    C  CR16  0  -0.243   11.1785   1.8283  -2.4099
 AM7  H41   H  HCH2  0   0.241  -11.4821  -1.1184  -2.3250
 AM7  H42   H  HCH2  0   0.196  -12.0731  -1.7058  -0.7677
 AM7  H6    H  HCR6  0   0.250   10.6828   1.3193   1.3790
 AM7  H7    H  HCR6  0   0.255   11.6923   3.4054   0.5400
 AM7  H8    H  HCR6  0   0.255   12.0136   3.7379  -1.8928
 AM7  H10   H  HCR6  0   0.249   10.3115  -0.1196  -2.6304
 AM7  H17   H  HCR6  0   0.287    3.8810   0.1413  -1.5183
 AM7  H20   H  HCR6  0   0.288    1.6187  -0.7145   2.7918
 AM7  H22   H  HCR6  0   0.290   -1.9281   1.5639   1.1280
 AM7  H28   H  HCR6  0   0.285    0.5846  -2.4027  -0.0272
 AM7  H11   H  HCH2  0   0.196  -11.6233  -0.2116   1.2677
 AM7  H12   H  HCH2  0   0.244  -10.7935   1.3192   0.9725
 AM7  H21   H  HCH2  0   0.236  -13.2409   1.6161   1.1952
 AM7  H22A  H  HCH2  0   0.199  -12.6068   2.1873  -0.3560
 AM7  H31   H  HCH2  0   0.199  -13.0192   0.7599  -2.3061
 AM7  H32   H  HCH2  0   0.236  -13.9253  -0.7343  -2.0211
 AM7  H331  H  HCH2  0   0.196   -9.7122  -1.4162   0.1880
 AM7  H332  H  HCH2  0   0.232   -9.3744  -1.0380  -1.4963
 AM7  H321  H  HCH2  0   0.238   -8.5191   1.2265  -0.7829
 AM7  H322  H  HCH2  0   0.243   -8.6835   0.7260   0.9005
 AM7  H311  H  HCH2  0   0.229   -7.1884  -1.2430   0.4470
 AM7  H312  H  HCH2  0   0.229   -6.9725  -0.6631  -1.2100
 AM7  H25   H  HCR6  0   0.285   -5.1560  -1.8436  -0.4824
 AM7  H351  H  HCH3  0   0.264   -4.2898   4.1659   1.8094
 AM7  H352  H  HCH3  0   0.232   -3.1206   3.0042   2.4676
 AM7  H353  H  HCH3  0   0.232   -2.9331   3.6152   0.8080
 AM7  H27   H  HCR6  0   0.264   -1.1702  -3.9339  -0.7971
 AM7  H19   H  HCR6  0   0.265    4.0485  -1.0165   2.6200
 AM7  H341  H  HCH3  0   0.273    8.8422  -2.7447   2.1480
 AM7  H342  H  HCH3  0   0.285    7.7379  -3.7761   1.2319
 AM7  H343  H  HCH3  0   0.274    9.2053  -3.1841   0.4688
 AM7  H14   H  HCR6  0   0.277    5.8876   1.2856  -0.5560
 AM7  H301  H  HCH2  0   0.307   10.0477  -1.6379  -0.7260
 AM7  H302  H  HCH2  0   0.302   10.2595  -1.0718   0.9113
 AM7  H9    H  HCR6  0   0.255   11.3194   1.9647  -3.4744
 AM7  C30   C  CH2   0  -0.669    9.8126  -0.8085  -0.0513

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
 AM7  C9   C8    aromatic  1.389  0.020  1.389
 AM7  C9   C10   aromatic  1.388  0.020  1.388
 AM7  C8   C7    aromatic  1.389  0.020  1.389
 AM7  C10  C5    aromatic  1.391  0.020  1.391
 AM7  C7   C6    aromatic  1.388  0.020  1.388
 AM7  C5   C6    aromatic  1.391  0.020  1.391
 AM7  C5   C30   single    1.501  0.020  1.501
 AM7  C34  N2    single    1.461  0.020  1.461
 AM7  C30  C13   single    1.505  0.020  1.505
 AM7  N2   C13   single    1.359  0.020  1.359
 AM7  N2   C12   single    1.402  0.020  1.402
 AM7  C13  N3    double    1.296  0.020  1.296
 AM7  O5   C12   double    1.220  0.020  1.220
 AM7  N3   C14   single    1.349  0.020  1.349
 AM7  C12  C11   single    1.443  0.020  1.443
 AM7  C14  C11   double    1.360  0.020  1.360
 AM7  C11  C18   single    1.471  0.020  1.471
 AM7  C18  C17   aromatic  1.395  0.020  1.395
 AM7  C18  C19   aromatic  1.396  0.020  1.396
 AM7  C17  C16   aromatic  1.378  0.020  1.378
 AM7  C19  C20   aromatic  1.386  0.020  1.386
 AM7  C16  F1    single    1.337  0.020  1.337
 AM7  C16  C15   aromatic  1.385  0.020  1.385
 AM7  C20  C15   aromatic  1.384  0.020  1.384
 AM7  C15  O4    single    1.368  0.020  1.368
 AM7  O4   C29   single    1.352  0.020  1.352
 AM7  C28  C29   aromatic  1.373  0.020  1.373
 AM7  C28  C27   aromatic  1.403  0.020  1.403
 AM7  C29  C21   aromatic  1.413  0.020  1.413
 AM7  C27  N4    aromatic  1.308  0.020  1.308
 AM7  C21  C22   aromatic  1.416  0.020  1.416
 AM7  C21  C26   aromatic  1.412  0.020  1.412
 AM7  C22  C23   aromatic  1.367  0.020  1.367
 AM7  C35  O2    single    1.414  0.020  1.414
 AM7  N4   C26   aromatic  1.352  0.020  1.352
 AM7  C26  C25   aromatic  1.416  0.020  1.416
 AM7  C23  O2    single    1.340  0.020  1.340
 AM7  C23  C24   aromatic  1.434  0.020  1.434
 AM7  C25  C24   aromatic  1.368  0.020  1.368
 AM7  C24  O3    single    1.337  0.020  1.337
 AM7  O3   C31   single    1.420  0.020  1.420
 AM7  C31  C32   single    1.514  0.020  1.514
 AM7  C32  C33   single    1.524  0.020  1.524
 AM7  C33  N1    single    1.449  0.020  1.449
 AM7  C1   N1    single    1.452  0.020  1.452
 AM7  C1   C2    single    1.517  0.020  1.517
 AM7  N1   C4    single    1.451  0.020  1.451
 AM7  C2   O1    single    1.410  0.020  1.410
 AM7  C4   C3    single    1.516  0.020  1.516
 AM7  O1   C3    single    1.411  0.020  1.411
 AM7  C4   H41   single    0.970  0.020  1.090
 AM7  C4   H42   single    0.970  0.020  1.090
 AM7  C6   H6    single    0.930  0.020  1.080
 AM7  C7   H7    single    0.930  0.020  1.080
 AM7  C8   H8    single    0.930  0.020  1.080
 AM7  C10  H10   single    0.930  0.020  1.080
 AM7  C17  H17   single    0.930  0.020  1.080
 AM7  C20  H20   single    0.930  0.020  1.080
 AM7  C22  H22   single    0.930  0.020  1.080
 AM7  C28  H28   single    0.930  0.020  1.080
 AM7  C1   H11   single    0.970  0.020  1.090
 AM7  C1   H12   single    0.970  0.020  1.090
 AM7  C2   H21   single    0.970  0.020  1.090
 AM7  C2   H22A  single    0.970  0.020  1.090
 AM7  C3   H31   single    0.970  0.020  1.090
 AM7  C3   H32   single    0.970  0.020  1.090
 AM7  C33  H331  single    0.970  0.020  1.090
 AM7  C33  H332  single    0.970  0.020  1.090
 AM7  C32  H321  single    0.970  0.020  1.090
 AM7  C32  H322  single    0.970  0.020  1.090
 AM7  C31  H311  single    0.970  0.020  1.090
 AM7  C31  H312  single    0.970  0.020  1.090
 AM7  C25  H25   single    0.930  0.020  1.080
 AM7  C35  H351  single    0.970  0.020  1.090
 AM7  C35  H352  single    0.970  0.020  1.090
 AM7  C35  H353  single    0.970  0.020  1.090
 AM7  C27  H27   single    0.930  0.020  1.080
 AM7  C19  H19   single    0.930  0.020  1.080
 AM7  C34  H341  single    0.970  0.020  1.090
 AM7  C34  H342  single    0.970  0.020  1.090
 AM7  C34  H343  single    0.970  0.020  1.090
 AM7  C14  H14   single    0.930  0.020  1.080
 AM7  C30  H301  single    0.970  0.020  1.090
 AM7  C30  H302  single    0.970  0.020  1.090
 AM7  C9   H9    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
 AM7  C33   N1   C1    113.24  3.000
 AM7  C1    N1   C4    109.74  3.000
 AM7  C33   N1   C4    111.19  3.000
 AM7  C14   N3   C13   117.84  3.000
 AM7  H42   C4   H41   106.98  3.000
 AM7  H42   C4   C3    109.35  3.000
 AM7  H41   C4   C3    108.81  3.000
 AM7  H42   C4   N1    112.02  3.000
 AM7  H41   C4   N1    109.29  3.000
 AM7  C3    C4   N1    110.28  3.000
 AM7  C30   C5   C10   120.72  3.000
 AM7  C30   C5   C6    120.34  3.000
 AM7  C10   C5   C6    118.94  3.000
 AM7  H6    C6   C7    119.76  3.000
 AM7  H6    C6   C5    119.59  3.000
 AM7  C7    C6   C5    120.65  3.000
 AM7  H7    C7   C8    120.11  3.000
 AM7  H7    C7   C6    119.83  3.000
 AM7  C8    C7   C6    120.06  3.000
 AM7  H8    C8   C9    120.18  3.000
 AM7  H8    C8   C7    120.19  3.000
 AM7  C9    C8   C7    119.63  3.000
 AM7  H10   C10  C9    119.74  3.000
 AM7  H10   C10  C5    119.64  3.000
 AM7  C9    C10  C5    120.62  3.000
 AM7  C30   C13  N2    118.20  3.000
 AM7  N2    C13  N3    122.88  3.000
 AM7  C30   C13  N3    118.93  3.000
 AM7  C16   C15  O4    119.90  3.000
 AM7  O4    C15  C20   120.98  3.000
 AM7  C16   C15  C20   119.08  3.000
 AM7  H17   C17  C18   121.06  3.000
 AM7  H17   C17  C16   119.21  3.000
 AM7  C18   C17  C16   119.72  3.000
 AM7  H20   C20  C19   120.41  3.000
 AM7  H20   C20  C15   119.46  3.000
 AM7  C19   C20  C15   120.12  3.000
 AM7  C29   C21  C26   116.94  3.000
 AM7  C26   C21  C22   119.88  3.000
 AM7  C29   C21  C22   123.18  3.000
 AM7  H22   C22  C23   120.36  3.000
 AM7  H22   C22  C21   119.25  3.000
 AM7  C23   C22  C21   120.39  3.000
 AM7  C23   C24  C25   119.91  3.000
 AM7  C25   C24  O3    125.49  3.000
 AM7  C23   C24  O3    114.60  3.000
 AM7  N4    C26  C25   118.09  3.000
 AM7  C25   C26  C21   118.81  3.000
 AM7  N4    C26  C21   123.10  3.000
 AM7  H28   C28  C29   122.61  3.000
 AM7  H28   C28  C27   119.46  3.000
 AM7  C29   C28  C27   117.92  3.000
 AM7  H12   C1   H11   107.08  3.000
 AM7  H12   C1   C2    107.88  3.000
 AM7  H11   C1   C2    109.73  3.000
 AM7  H12   C1   N1    110.25  3.000
 AM7  H11   C1   N1    111.67  3.000
 AM7  C2    C1   N1    110.13  3.000
 AM7  H22A  C2   H21   107.84  3.000
 AM7  H22A  C2   O1    110.47  3.000
 AM7  H21   C2   O1    107.46  3.000
 AM7  H22A  C2   C1    109.14  3.000
 AM7  H21   C2   C1    109.94  3.000
 AM7  O1    C2   C1    111.90  3.000
 AM7  C3    O1   C2    110.71  3.000
 AM7  H32   C3   H31   107.86  3.000
 AM7  H32   C3   O1    107.50  3.000
 AM7  H31   C3   O1    110.47  3.000
 AM7  H32   C3   C4    110.10  3.000
 AM7  H31   C3   C4    109.31  3.000
 AM7  O1    C3   C4    111.54  3.000
 AM7  H332  C33  H331  106.30  3.000
 AM7  H332  C33  C32   108.59  3.000
 AM7  H331  C33  C32   109.44  3.000
 AM7  H332  C33  N1    107.29  3.000
 AM7  H331  C33  N1    111.72  3.000
 AM7  C32   C33  N1    113.20  3.000
 AM7  H322  C32  H321  107.64  3.000
 AM7  H322  C32  C31   109.04  3.000
 AM7  H321  C32  C31   109.81  3.000
 AM7  H322  C32  C33   110.92  3.000
 AM7  H321  C32  C33   109.11  3.000
 AM7  C31   C32  C33   110.26  3.000
 AM7  H312  C31  H311  107.59  3.000
 AM7  H312  C31  O3    110.04  3.000
 AM7  H311  C31  O3    109.91  3.000
 AM7  H312  C31  C32   110.41  3.000
 AM7  H311  C31  C32   110.78  3.000
 AM7  O3    C31  C32   108.12  3.000
 AM7  C31   O3   C24   118.48  3.000
 AM7  H25   C25  C26   117.28  3.000
 AM7  H25   C25  C24   121.74  3.000
 AM7  C26   C25  C24   120.98  3.000
 AM7  O2    C23  C24   114.57  3.000
 AM7  C24   C23  C22   120.03  3.000
 AM7  O2    C23  C22   125.40  3.000
 AM7  C35   O2   C23   117.98  3.000
 AM7  H353  C35  H352  108.86  3.000
 AM7  H353  C35  H351  108.93  3.000
 AM7  H352  C35  H351  109.00  3.000
 AM7  H353  C35  O2    111.75  3.000
 AM7  H352  C35  O2    111.73  3.000
 AM7  H351  C35  O2    106.50  3.000
 AM7  C27   N4   C26   117.63  3.000
 AM7  H27   C27  N4    116.80  3.000
 AM7  H27   C27  C28   118.51  3.000
 AM7  N4    C27  C28   124.69  3.000
 AM7  O4    C29  C28   124.33  3.000
 AM7  C28   C29  C21   119.72  3.000
 AM7  O4    C29  C21   115.94  3.000
 AM7  C29   O4   C15   119.12  3.000
 AM7  F1    C16  C17   119.87  3.000
 AM7  F1    C16  C15   118.66  3.000
 AM7  C17   C16  C15   121.46  3.000
 AM7  H19   C19  C18   120.44  3.000
 AM7  H19   C19  C20   118.84  3.000
 AM7  C18   C19  C20   120.72  3.000
 AM7  C11   C18  C19   121.86  3.000
 AM7  C19   C18  C17   118.89  3.000
 AM7  C11   C18  C17   119.22  3.000
 AM7  C14   C11  C12   118.20  3.000
 AM7  C14   C11  C18   121.54  3.000
 AM7  C12   C11  C18   120.26  3.000
 AM7  N2    C12  O5    120.50  3.000
 AM7  O5    C12  C11   125.17  3.000
 AM7  N2    C12  C11   114.33  3.000
 AM7  C34   N2   C12   116.99  3.000
 AM7  C12   N2   C13   122.16  3.000
 AM7  C34   N2   C13   120.81  3.000
 AM7  H343  C34  H342  108.28  3.000
 AM7  H343  C34  H341  109.32  3.000
 AM7  H342  C34  H341  108.87  3.000
 AM7  H343  C34  N2    110.48  3.000
 AM7  H342  C34  N2    109.19  3.000
 AM7  H341  C34  N2    110.65  3.000
 AM7  H14   C14  C11   120.03  3.000
 AM7  H14   C14  N3    115.43  3.000
 AM7  C11   C14  N3    124.52  3.000
 AM7  H9    C9   C10   119.83  3.000
 AM7  H9    C9   C8    120.08  3.000
 AM7  C10   C9   C8    120.10  3.000
 AM7  H302  C30  H301  105.81  3.000
 AM7  H302  C30  C13   109.24  3.000
 AM7  H301  C30  C13   108.60  3.000
 AM7  H302  C30  C5    109.95  3.000
 AM7  H301  C30  C5    109.93  3.000
 AM7  C13   C30  C5    113.05  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
 AM7  CONST_01  C8    C9   C10  C5      0.00   0.0  0
 AM7  CONST_02  C8    C7   C6   C5      0.00   0.0  0
 AM7  CONST_03  C9    C8   C7   C6      0.00   0.0  0
 AM7  CONST_04  C9    C10  C5   C6      0.00   0.0  0
 AM7  CONST_05  C10   C9   C8   C7      0.00   0.0  0
 AM7  CONST_06  C10   C5   C6   C7      0.00   0.0  0
 AM7  CONST_07  C18   C17  C16  C15     0.00   0.0  0
 AM7  CONST_08  C18   C19  C20  C15     0.00   0.0  0
 AM7  CONST_09  C20   C19  C18  C17     0.00   0.0  0
 AM7  CONST_10  C20   C15  C16  C17     0.00   0.0  0
 AM7  CONST_11  C27   C28  C29  C21     0.00   0.0  0
 AM7  CONST_12  C24   C23  C22  C21     0.00   0.0  0
 AM7  CONST_13  C27   N4   C26  C21     0.00   0.0  0
 AM7  CONST_14  C24   C25  C26  C21     0.00   0.0  0
 AM7  CONST_15  C28   C29  C21  C22   180.00   0.0  0
 AM7  CONST_16  N4    C26  C21  C22   180.00   0.0  0
 AM7  CONST_17  C25   C26  C21  C22     0.00   0.0  0
 AM7  CONST_18  C25   C24  C23  C22     0.00   0.0  0
 AM7  CONST_19  N4    C26  C25  C24   180.00   0.0  0
 AM7  CONST_20  C28   C29  C21  C26     0.00   0.0  0
 AM7  CONST_21  C23   C22  C21  C26     0.00   0.0  0
 AM7  CONST_22  C28   C27  N4   C26     0.00   0.0  0
 AM7  CONST_23  C23   C24  C25  C26     0.00   0.0  0
 AM7  CONST_24  C29   C21  C26  C25   180.00   0.0  0
 AM7  CONST_25  C27   N4   C26  C25   180.00   0.0  0
 AM7  CONST_26  C29   C21  C22  C23   180.00   0.0  0
 AM7  CONST_27  C29   C28  C27  N4      0.00   0.0  0
 AM7  CONST_28  C29   C21  C26  N4      0.00   0.0  0
 AM7  CONST_29  C19   C18  C17  C16     0.00   0.0  0
 AM7  CONST_30  C19   C20  C15  C16     0.00   0.0  0
 AM7  CONST_31  C11   C18  C19  C20   180.00   0.0  0
 AM7  CONST_32  C11   C18  C17  C16   180.00   0.0  0
 AM7  CONST_33  C12   N2   C13  N3      0.00   0.0  0
 AM7  CONST_34  C11   C12  N2   C13     0.00   0.0  0
 AM7  CONST_35  C14   N3   C13  N2      0.00   0.0  0
 AM7  CONST_36  C30   C5   C6   C7    180.00   0.0  0
 AM7  CONST_37  O4    C15  C16  C17   180.00   0.0  0
 AM7  CONST_38  F1    C16  C15  C20   180.00   0.0  0
 AM7  CONST_39  O2    C23  C22  C21   180.00   0.0  0
 AM7  CONST_40  O4    C29  C21  C22     0.00   0.0  0
 AM7  CONST_41  O3    C24  C23  C22   180.00   0.0  0
 AM7  CONST_42  O4    C29  C21  C26   180.00   0.0  0
 AM7  CONST_43  O3    C24  C25  C26   180.00   0.0  0
 AM7  CONST_44  O2    C23  C24  C25   180.00   0.0  0
 AM7  CONST_45  O4    C29  C28  C27   180.00   0.0  0
 AM7  CONST_46  C19   C20  C15  O4    180.00   0.0  0
 AM7  CONST_47  C18   C17  C16  F1    180.00   0.0  0
 AM7  CONST_48  C9    C10  C5   C30   180.00   0.0  0
 AM7  CONST_49  C34   N2   C13  N3    180.00   0.0  0
 AM7  CONST_50  O5    C12  N2   C13   180.00   0.0  0
 AM7  CONST_51  C34   N2   C12  C11   180.00   0.0  0
 AM7  CONST_52  C30   C13  N2   C12   180.00   0.0  0
 AM7  CONST_53  C30   C13  N3   C14   180.00   0.0  0
 AM7  CONST_54  H9    C9   C10  C5    180.00   0.0  0
 AM7  CONST_55  H7    C7   C6   C5    180.00   0.0  0
 AM7  CONST_56  H8    C8   C7   C6    180.00   0.0  0
 AM7  CONST_57  H10   C10  C5   C6    180.00   0.0  0
 AM7  CONST_58  H6    C6   C7   C8    180.00   0.0  0
 AM7  CONST_59  H17   C17  C16  C15   180.00   0.0  0
 AM7  CONST_60  H19   C19  C20  C15   180.00   0.0  0
 AM7  CONST_61  H28   C28  C29  C21   180.00   0.0  0
 AM7  CONST_62  H25   C25  C26  C21   180.00   0.0  0
 AM7  CONST_63  H22   C22  C23  C24   180.00   0.0  0
 AM7  CONST_64  H27   C27  N4   C26   180.00   0.0  0
 AM7  CONST_65  H20   C20  C15  C16   180.00   0.0  0
 AM7  CONST_66  C34   N2   C12  O5      0.00   0.0  0
 AM7  CONST_67  C30   C13  N2   C34     0.00   0.0  0
 AM7  Var_01    O1    C2   C1   N1     56.85  30.0  1
 AM7  Var_02    O1    C3   C4   N1    -57.37  30.0  1
 AM7  Var_03    C2    C1   N1   C4    -56.01  30.0  1
 AM7  Var_04    C12   C11  C18  C17  -134.24  30.0  2
 AM7  Var_05    C3    C4   N1   C1     56.42  30.0  1
 AM7  Var_06    C5    C30  C13  N3      6.82  30.0  2
 AM7  Var_07    C13   C30  C5   C6     88.49  30.0  2
 AM7  Var_08    C28   C29  O4   C15     8.50  30.0  2
 AM7  Var_09    C16   C15  O4   C29    81.07  30.0  2
 AM7  Var_10    C32   C33  N1   C4    168.78  30.0  2
 AM7  Var_11    C23   C24  O3   C31   179.91  30.0  2
 AM7  Var_12    H341  C34  N2   C13    82.49  30.0  3
 AM7  Var_13    C31   C32  C33  N1   -170.18  30.0  1
 AM7  Var_14    C32   C31  O3   C24  -178.86  30.0  3
 AM7  Var_15    H351  C35  O2   C23  -179.73  30.0  3
 AM7  Var_16    O3    C31  C32  C33  -177.78  30.0  1

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
 AM7  plan-1  C15  0.020
 AM7  plan-1  C17  0.020
 AM7  plan-1  C20  0.020
 AM7  plan-1  O4   0.020
 AM7  plan-1  C16  0.020
 AM7  plan-1  F1   0.020
 AM7  plan-1  C19  0.020
 AM7  plan-1  C18  0.020
 AM7  plan-1  C11  0.020
 AM7  plan-1  H17  0.020
 AM7  plan-1  H20  0.020
 AM7  plan-1  H19  0.020
 AM7  plan-2  N3   0.020
 AM7  plan-2  C13  0.020
 AM7  plan-2  C18  0.020
 AM7  plan-2  C11  0.020
 AM7  plan-2  C12  0.020
 AM7  plan-2  O5   0.020
 AM7  plan-2  N2   0.020
 AM7  plan-2  C34  0.020
 AM7  plan-2  C14  0.020
 AM7  plan-2  H14  0.020
 AM7  plan-2  C30  0.020
 AM7  plan-3  C5   0.020
 AM7  plan-3  C6   0.020
 AM7  plan-3  C7   0.020
 AM7  plan-3  C8   0.020
 AM7  plan-3  C10  0.020
 AM7  plan-3  C9   0.020
 AM7  plan-3  H6   0.020
 AM7  plan-3  H7   0.020
 AM7  plan-3  H8   0.020
 AM7  plan-3  H10  0.020
 AM7  plan-3  H9   0.020
 AM7  plan-3  C30  0.020
 AM7  plan-4  C21  0.020
 AM7  plan-4  C22  0.020
 AM7  plan-4  C24  0.020
 AM7  plan-4  C26  0.020
 AM7  plan-4  C28  0.020
 AM7  plan-4  O3   0.020
 AM7  plan-4  C25  0.020
 AM7  plan-4  C23  0.020
 AM7  plan-4  O2   0.020
 AM7  plan-4  N4   0.020
 AM7  plan-4  C27  0.020
 AM7  plan-4  C29  0.020
 AM7  plan-4  O4   0.020
 AM7  plan-4  H22  0.020
 AM7  plan-4  H28  0.020
 AM7  plan-4  H25  0.020
 AM7  plan-4  H27  0.020

