# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 17:33:57 2020
#   Inital geometry file: a 215 line input string
#   Ligand name: 4-{[(4-carboxybutyl)(2-{2-[(4'-phenoxybiphenyl-4-yl)methoxy]phenyl}ethyl)amino]methyl}benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCCCN(CCc1ccccc1OCc2ccc(cc2)c3ccc(Oc4ccccc4)cc3)Cc5ccc(cc5)C(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
 1MF  1MF  '4-{[(4-carboxybutyl)(2-{2-[(4'-phenoxybiphenyl-4-yl)methoxy]phenyl}ethyl)amino]methyl}benzoic acid'  ligand  84  47  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_1MF
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
 1MF  OAD  O  OC    -1  -0.596    6.3562  -6.1737   2.1167
 1MF  CBK  C  C      0   0.391    5.5121  -5.3553   2.5317
 1MF  OAB  O  O      0  -0.596    4.7112  -5.5261   3.4714
 1MF  CBP  C  CR6    0  -0.114    5.4572  -4.0104   1.8217
 1MF  CAU  C  CR16   0  -0.278    4.5452  -3.0289   2.2081
 1MF  CAM  C  CR16   0  -0.273    4.4969  -1.8022   1.5647
 1MF  CAT  C  CR16   0  -0.276    6.3169  -3.7228   0.7659
 1MF  CAL  C  CR16   0  -0.309    6.2699  -2.4943   0.1199
 1MF  CBM  C  CR6    0   0.086    5.3645  -1.5147   0.5128
 1MF  CBG  C  CH2    0  -0.338    5.3491  -0.1610  -0.1490
 1MF  NBU  N  NT     0  -0.418    4.0065   0.3347  -0.3743
 1MF  CBD  C  CH2    0  -0.258    3.3503  -0.3743  -1.4614
 1MF  CBA  C  CH2    0  -0.427    1.8314  -0.3221  -1.3894
 1MF  CAZ  C  CH2    0  -0.405    1.1779  -1.0344  -2.5674
 1MF  CBB  C  CH2    0  -0.579   -0.3382  -0.9465  -2.5320
 1MF  CBJ  C  C      0   0.414   -1.0851  -1.6526  -3.6738
 1MF  OAC  O  O      0  -0.609   -0.4263  -2.3807  -4.4424
 1MF  OAA  O  OC    -1  -0.610   -2.3182  -1.4463  -3.7383
 1MF  CBE  C  CH2    0  -0.275    3.9756   1.7764  -0.5457
 1MF  CBC  C  CH2    0  -0.508    4.0723   2.5194   0.7887
 1MF  CBS  C  CR6    0   0.028    4.0784   4.0110   0.6039
 1MF  CAP  C  CR16   0  -0.303    5.2626   4.7311   0.6763
 1MF  CAH  C  CR16   0  -0.270    5.3012   6.1072   0.4765
 1MF  CAI  C  CR16   0  -0.257    4.1244   6.7792   0.1972
 1MF  CAQ  C  CR16   0  -0.380    2.9203   6.0878   0.1163
 1MF  CBT  C  CR6    0   0.352    2.8940   4.7100   0.3166
 1MF  OBH  O  O2     0  -0.458    1.7711   3.9636   0.2516
 1MF  CBF  C  CH2    0  -0.271    0.5377   4.6093  -0.0216
 1MF  CBL  C  C      0   0.102   -0.5415   3.5702  -0.0128
 1MF  CAO  C  C1     0  -0.271   -0.9925   3.0297   1.1880
 1MF  CAW  C  C1     0  -0.304   -2.0000   2.0803   1.2036
 1MF  CBQ  C  C      0   0.089   -2.5933   1.6418   0.0170
 1MF  CAV  C  C1     0  -0.291   -2.1313   2.1799  -1.1833
 1MF  CAN  C  C1     0  -0.284   -1.1168   3.1253  -1.1965
 1MF  CBR  C  CR6    0   0.077   -3.6811   0.6438   0.0333
 1MF  CAY  C  CR16   0  -0.336   -3.7962  -0.3105  -0.9779
 1MF  CAS  C  CR16   0  -0.332   -4.8189  -1.2456  -0.9672
 1MF  CBO  C  CR6    0   0.327   -5.7448  -1.2458   0.0658
 1MF  CAR  C  CR16   0  -0.305   -5.6494  -0.3076   1.0870
 1MF  CAX  C  CR16   0  -0.304   -4.6254   0.6251   1.0616
 1MF  OBI  O  O2     0  -0.511   -6.6985  -2.2246   0.0647
 1MF  CBN  C  CR6    0   0.337   -7.9834  -1.9152   0.4174
 1MF  CAJ  C  CR16   0  -0.316   -8.6210  -0.7763  -0.0619
 1MF  CAF  C  CR16   0  -0.248   -9.9447  -0.5441   0.2832
 1MF  CAE  C  CR16   0  -0.266  -10.6326  -1.4382   1.0942
 1MF  CAG  C  CR16   0  -0.249   -9.9855  -2.5745   1.5605
 1MF  CAK  C  CR16   0  -0.330   -8.6586  -2.8151   1.2303
 1MF  H2   H  HCR6   0   0.237    3.8636  -3.2291   3.0248
 1MF  H3   H  HCR6   0   0.236    3.7748  -1.0547   1.8689
 1MF  H4   H  HCR6   0   0.238    7.0279  -4.4711   0.4410
 1MF  H5   H  HCR6   0   0.238    6.9460  -2.2984  -0.7053
 1MF  H6   H  HCH2   0   0.249    5.8747   0.5411   0.5046
 1MF  H7   H  HCH2   0   0.214    5.9424  -0.1988  -1.0785
 1MF  H9   H  HCH2   0   0.188    3.6909  -0.0033  -2.4440
 1MF  H10  H  HCH2   0   0.225    3.6553  -1.4234  -1.4149
 1MF  H11  H  HCH2   0   0.208    1.5086  -0.7792  -0.4487
 1MF  H12  H  HCH2   0   0.215    1.4810   0.7146  -1.3574
 1MF  H13  H  HCH2   0   0.200    1.5499  -0.6014  -3.5016
 1MF  H14  H  HCH2   0   0.201    1.4894  -2.0828  -2.5793
 1MF  H15  H  HCH2   0   0.218   -0.7079  -1.3552  -1.5832
 1MF  H16  H  HCH2   0   0.222   -0.6453   0.1046  -2.5143
 1MF  H18  H  HCH2   0   0.198    4.7717   2.1256  -1.2238
 1MF  H19  H  HCH2   0   0.246    3.0313   2.0509  -1.0148
 1MF  H20  H  HCH2   0   0.239    3.2382   2.2040   1.4183
 1MF  H21  H  HCH2   0   0.240    4.9865   2.2300   1.3116
 1MF  H22  H  HCR6   0   0.246    6.1796   4.1982   0.9006
 1MF  H23  H  HCR6   0   0.248    6.2395   6.6420   0.5412
 1MF  H24  H  HCR6   0   0.255    4.1292   7.8502   0.0405
 1MF  H25  H  HCR6   0   0.279    2.0160   6.6389  -0.1040
 1MF  H26  H  HCH2   0   0.236    0.3356   5.3725   0.7381
 1MF  H27  H  HCH2   0   0.240    0.5733   5.1126  -0.9940
 1MF  H28  H  H      0   0.252   -0.5561   3.3554   2.1248
 1MF  H29  H  H      0   0.252   -2.3196   1.6676   2.1525
 1MF  H30  H  H      0   0.251   -2.5796   1.8752  -2.1207
 1MF  H31  H  H      0   0.252   -0.7817   3.5312  -2.1435
 1MF  H32  H  HCR6   0   0.297   -3.0841  -0.3564  -1.7933
 1MF  H33  H  HCR6   0   0.264   -4.8855  -1.9826  -1.7577
 1MF  H34  H  HCR6   0   0.278   -6.3645  -0.2949   1.8995
 1MF  H35  H  HCR6   0   0.258   -4.5776   1.3596   1.8556
 1MF  H36  H  HCR6   0   0.278   -8.0973  -0.0784  -0.7033
 1MF  H37  H  HCR6   0   0.263  -10.4413   0.3409  -0.0928
 1MF  H38  H  HCR6   0   0.258  -11.6648  -1.2514   1.3580
 1MF  H39  H  HCR6   0   0.262  -10.5108  -3.2778   2.1934
 1MF  H40  H  HCR6   0   0.269   -8.1495  -3.6973   1.5971

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
 1MF  CAE  CAF  aromatic  1.389  0.020  1.389
 1MF  CAE  CAG  aromatic  1.388  0.020  1.388
 1MF  CAF  CAJ  aromatic  1.388  0.020  1.388
 1MF  CAG  CAK  aromatic  1.388  0.020  1.388
 1MF  CAJ  CBN  aromatic  1.391  0.020  1.391
 1MF  CAK  CBN  aromatic  1.388  0.020  1.388
 1MF  CBN  OBI  single    1.368  0.020  1.368
 1MF  OBI  CBO  single    1.367  0.020  1.367
 1MF  CAR  CBO  aromatic  1.390  0.020  1.390
 1MF  CAR  CAX  aromatic  1.385  0.020  1.385
 1MF  CBO  CAS  aromatic  1.387  0.020  1.387
 1MF  CAX  CBR  aromatic  1.396  0.020  1.396
 1MF  CAS  CAY  aromatic  1.386  0.020  1.386
 1MF  CBR  CAY  aromatic  1.395  0.020  1.395
 1MF  CBR  CBQ  single    1.476  0.020  1.476
 1MF  CAV  CBQ  aromatic  1.394  0.020  1.394
 1MF  CAV  CAN  aromatic  1.387  0.020  1.387
 1MF  CBQ  CAW  aromatic  1.397  0.020  1.397
 1MF  OAB  CBK  deloc     1.247  0.020  1.247
 1MF  CAN  CBL  aromatic  1.389  0.020  1.389
 1MF  CAW  CAO  aromatic  1.384  0.020  1.384
 1MF  CAT  CAL  aromatic  1.389  0.020  1.389
 1MF  CAT  CBP  aromatic  1.392  0.020  1.392
 1MF  CBL  CAO  aromatic  1.392  0.020  1.392
 1MF  CBL  CBF  single    1.498  0.020  1.498
 1MF  CBK  CBP  single    1.522  0.020  1.522
 1MF  CBK  OAD  deloc     1.247  0.020  1.247
 1MF  CAL  CBM  aromatic  1.391  0.020  1.391
 1MF  CBP  CAU  aromatic  1.394  0.020  1.394
 1MF  CBF  OBH  single    1.419  0.020  1.419
 1MF  OBH  CBT  single    1.350  0.020  1.350
 1MF  CBM  CBG  single    1.507  0.020  1.507
 1MF  CBM  CAM  aromatic  1.393  0.020  1.393
 1MF  CBC  CBS  single    1.503  0.020  1.503
 1MF  CBC  CBE  single    1.530  0.020  1.530
 1MF  CAU  CAM  aromatic  1.386  0.020  1.386
 1MF  CBG  NBU  single    1.449  0.020  1.449
 1MF  CBT  CBS  aromatic  1.405  0.020  1.405
 1MF  CBT  CAQ  aromatic  1.393  0.020  1.393
 1MF  CBS  CAP  aromatic  1.388  0.020  1.388
 1MF  CAQ  CAI  aromatic  1.391  0.020  1.391
 1MF  OAC  CBJ  deloc     1.247  0.020  1.247
 1MF  CAP  CAH  aromatic  1.391  0.020  1.391
 1MF  CAI  CAH  aromatic  1.384  0.020  1.384
 1MF  CBE  NBU  single    1.452  0.020  1.452
 1MF  NBU  CBD  single    1.454  0.020  1.454
 1MF  CBJ  OAA  deloc     1.252  0.020  1.252
 1MF  CBJ  CBB  single    1.536  0.020  1.536
 1MF  CBB  CAZ  single    1.519  0.020  1.519
 1MF  CBD  CBA  single    1.522  0.020  1.522
 1MF  CAZ  CBA  single    1.524  0.020  1.524
 1MF  CAU  H2   single    0.930  0.020  1.080
 1MF  CAM  H3   single    0.930  0.020  1.080
 1MF  CAT  H4   single    0.930  0.020  1.080
 1MF  CAL  H5   single    0.930  0.020  1.080
 1MF  CBG  H6   single    0.970  0.020  1.090
 1MF  CBG  H7   single    0.970  0.020  1.090
 1MF  CBD  H9   single    0.970  0.020  1.090
 1MF  CBD  H10  single    0.970  0.020  1.090
 1MF  CBA  H11  single    0.970  0.020  1.090
 1MF  CBA  H12  single    0.970  0.020  1.090
 1MF  CAZ  H13  single    0.970  0.020  1.090
 1MF  CAZ  H14  single    0.970  0.020  1.090
 1MF  CBB  H15  single    0.970  0.020  1.090
 1MF  CBB  H16  single    0.970  0.020  1.090
 1MF  CBE  H18  single    0.970  0.020  1.090
 1MF  CBE  H19  single    0.970  0.020  1.090
 1MF  CBC  H20  single    0.970  0.020  1.090
 1MF  CBC  H21  single    0.970  0.020  1.090
 1MF  CAP  H22  single    0.930  0.020  1.080
 1MF  CAH  H23  single    0.930  0.020  1.080
 1MF  CAI  H24  single    0.930  0.020  1.080
 1MF  CAQ  H25  single    0.930  0.020  1.080
 1MF  CBF  H26  single    0.970  0.020  1.090
 1MF  CBF  H27  single    0.970  0.020  1.090
 1MF  CAO  H28  single    0.930  0.020  1.080
 1MF  CAW  H29  single    0.930  0.020  1.080
 1MF  CAV  H30  single    0.930  0.020  1.080
 1MF  CAN  H31  single    0.930  0.020  1.080
 1MF  CAY  H32  single    0.930  0.020  1.080
 1MF  CAS  H33  single    0.930  0.020  1.080
 1MF  CAR  H34  single    0.930  0.020  1.080
 1MF  CAX  H35  single    0.930  0.020  1.080
 1MF  CAJ  H36  single    0.930  0.020  1.080
 1MF  CAF  H37  single    0.930  0.020  1.080
 1MF  CAE  H38  single    0.930  0.020  1.080
 1MF  CAG  H39  single    0.930  0.020  1.080
 1MF  CAK  H40  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
 1MF  CBP  CBK  OAB  116.72  3.000
 1MF  CBP  CBK  OAD  116.69  3.000
 1MF  OAB  CBK  OAD  126.58  3.000
 1MF  CAT  CBP  CAU  117.96  3.000
 1MF  CAU  CBP  CBK  121.09  3.000
 1MF  CAT  CBP  CBK  120.95  3.000
 1MF  H2   CAU  CAM  119.47  3.000
 1MF  H2   CAU  CBP  119.39  3.000
 1MF  CAM  CAU  CBP  121.14  3.000
 1MF  H3   CAM  CBM  119.00  3.000
 1MF  H3   CAM  CAU  120.25  3.000
 1MF  CBM  CAM  CAU  120.75  3.000
 1MF  H4   CAT  CAL  119.62  3.000
 1MF  H4   CAT  CBP  119.39  3.000
 1MF  CAL  CAT  CBP  120.99  3.000
 1MF  H5   CAL  CBM  119.57  3.000
 1MF  H5   CAL  CAT  119.51  3.000
 1MF  CBM  CAL  CAT  120.91  3.000
 1MF  CBG  CBM  CAL  121.03  3.000
 1MF  CBG  CBM  CAM  120.69  3.000
 1MF  CAL  CBM  CAM  118.25  3.000
 1MF  H7   CBG  H6   105.49  3.000
 1MF  H7   CBG  NBU  112.27  3.000
 1MF  H6   CBG  NBU  108.58  3.000
 1MF  H7   CBG  CBM  109.49  3.000
 1MF  H6   CBG  CBM  108.01  3.000
 1MF  NBU  CBG  CBM  112.66  3.000
 1MF  CBE  NBU  CBD  112.72  3.000
 1MF  CBD  NBU  CBG  111.56  3.000
 1MF  CBE  NBU  CBG  112.20  3.000
 1MF  H10  CBD  H9   105.92  3.000
 1MF  H10  CBD  CBA  108.02  3.000
 1MF  H9   CBD  CBA  109.79  3.000
 1MF  H10  CBD  NBU  108.07  3.000
 1MF  H9   CBD  NBU  111.24  3.000
 1MF  CBA  CBD  NBU  113.47  3.000
 1MF  H12  CBA  H11  106.02  3.000
 1MF  H12  CBA  CAZ  109.14  3.000
 1MF  H11  CBA  CAZ  110.04  3.000
 1MF  H12  CBA  CBD  110.70  3.000
 1MF  H11  CBA  CBD  108.71  3.000
 1MF  CAZ  CBA  CBD  112.05  3.000
 1MF  H14  CAZ  H13  105.85  3.000
 1MF  H14  CAZ  CBB  109.87  3.000
 1MF  H13  CAZ  CBB  109.64  3.000
 1MF  H14  CAZ  CBA  109.53  3.000
 1MF  H13  CAZ  CBA  109.21  3.000
 1MF  CBB  CAZ  CBA  112.51  3.000
 1MF  H16  CBB  H15  104.42  3.000
 1MF  H16  CBB  CBJ  108.47  3.000
 1MF  H15  CBB  CBJ  107.92  3.000
 1MF  H16  CBB  CAZ  109.62  3.000
 1MF  H15  CBB  CAZ  109.57  3.000
 1MF  CBJ  CBB  CAZ  116.19  3.000
 1MF  OAA  CBJ  OAC  125.80  3.000
 1MF  OAA  CBJ  CBB  116.19  3.000
 1MF  OAC  CBJ  CBB  118.01  3.000
 1MF  H19  CBE  H18  106.33  3.000
 1MF  H19  CBE  CBC  107.93  3.000
 1MF  H18  CBE  CBC  109.69  3.000
 1MF  H19  CBE  NBU  108.63  3.000
 1MF  H18  CBE  NBU  111.82  3.000
 1MF  CBC  CBE  NBU  112.19  3.000
 1MF  H21  CBC  H20  106.67  3.000
 1MF  H21  CBC  CBS  108.56  3.000
 1MF  H20  CBC  CBS  111.14  3.000
 1MF  H21  CBC  CBE  109.98  3.000
 1MF  H20  CBC  CBE  108.32  3.000
 1MF  CBS  CBC  CBE  112.02  3.000
 1MF  CBT  CBS  CAP  118.16  3.000
 1MF  CAP  CBS  CBC  120.79  3.000
 1MF  CBT  CBS  CBC  121.03  3.000
 1MF  H22  CAP  CAH  119.51  3.000
 1MF  H22  CAP  CBS  118.52  3.000
 1MF  CAH  CAP  CBS  121.97  3.000
 1MF  H23  CAH  CAI  120.63  3.000
 1MF  H23  CAH  CAP  120.29  3.000
 1MF  CAI  CAH  CAP  119.07  3.000
 1MF  H24  CAI  CAQ  119.16  3.000
 1MF  H24  CAI  CAH  120.40  3.000
 1MF  CAQ  CAI  CAH  120.44  3.000
 1MF  H25  CAQ  CBT  121.17  3.000
 1MF  H25  CAQ  CAI  118.84  3.000
 1MF  CBT  CAQ  CAI  119.99  3.000
 1MF  OBH  CBT  CAQ  123.77  3.000
 1MF  CAQ  CBT  CBS  120.38  3.000
 1MF  OBH  CBT  CBS  115.85  3.000
 1MF  CBF  OBH  CBT  118.74  3.000
 1MF  H27  CBF  H26  107.54  3.000
 1MF  H27  CBF  CBL  110.32  3.000
 1MF  H26  CBF  CBL  110.26  3.000
 1MF  H27  CBF  OBH  110.60  3.000
 1MF  H26  CBF  OBH  110.11  3.000
 1MF  CBL  CBF  OBH  108.03  3.000
 1MF  CAN  CBL  CAO  118.46  3.000
 1MF  CAO  CBL  CBF  120.52  3.000
 1MF  CAN  CBL  CBF  121.02  3.000
 1MF  H28  CAO  CAW  119.31  3.000
 1MF  H28  CAO  CBL  119.91  3.000
 1MF  CAW  CAO  CBL  120.79  3.000
 1MF  H29  CAW  CBQ  119.95  3.000
 1MF  H29  CAW  CAO  119.07  3.000
 1MF  CBQ  CAW  CAO  120.98  3.000
 1MF  CBR  CBQ  CAV  120.97  3.000
 1MF  CAV  CBQ  CAW  117.99  3.000
 1MF  CBR  CBQ  CAW  121.04  3.000
 1MF  H30  CAV  CAN  119.11  3.000
 1MF  H30  CAV  CBQ  119.97  3.000
 1MF  CAN  CAV  CBQ  120.91  3.000
 1MF  H31  CAN  CAV  119.33  3.000
 1MF  H31  CAN  CBL  119.79  3.000
 1MF  CAV  CAN  CBL  120.87  3.000
 1MF  CAX  CBR  CAY  117.95  3.000
 1MF  CAY  CBR  CBQ  121.01  3.000
 1MF  CAX  CBR  CBQ  121.03  3.000
 1MF  H32  CAY  CAS  117.52  3.000
 1MF  H32  CAY  CBR  121.34  3.000
 1MF  CAS  CAY  CBR  121.13  3.000
 1MF  H33  CAS  CBO  120.16  3.000
 1MF  H33  CAS  CAY  119.94  3.000
 1MF  CBO  CAS  CAY  119.89  3.000
 1MF  OBI  CBO  CAR  122.14  3.000
 1MF  CAR  CBO  CAS  120.07  3.000
 1MF  OBI  CBO  CAS  117.73  3.000
 1MF  H34  CAR  CAX  119.61  3.000
 1MF  H34  CAR  CBO  120.93  3.000
 1MF  CAX  CAR  CBO  119.46  3.000
 1MF  H35  CAX  CAR  118.43  3.000
 1MF  H35  CAX  CBR  120.07  3.000
 1MF  CAR  CAX  CBR  121.50  3.000
 1MF  CBN  OBI  CBO  119.56  3.000
 1MF  CAK  CBN  CAJ  120.65  3.000
 1MF  CAK  CBN  OBI  117.47  3.000
 1MF  CAJ  CBN  OBI  121.81  3.000
 1MF  H36  CAJ  CAF  120.06  3.000
 1MF  H36  CAJ  CBN  120.68  3.000
 1MF  CAF  CAJ  CBN  119.26  3.000
 1MF  H37  CAF  CAE  120.13  3.000
 1MF  H37  CAF  CAJ  119.22  3.000
 1MF  CAE  CAF  CAJ  120.65  3.000
 1MF  H38  CAE  CAG  120.28  3.000
 1MF  H38  CAE  CAF  120.25  3.000
 1MF  CAG  CAE  CAF  119.47  3.000
 1MF  H39  CAG  CAK  119.37  3.000
 1MF  H39  CAG  CAE  120.14  3.000
 1MF  CAK  CAG  CAE  120.49  3.000
 1MF  H40  CAK  CAG  120.67  3.000
 1MF  H40  CAK  CBN  119.87  3.000
 1MF  CAG  CAK  CBN  119.46  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
 1MF  CONST_01  CBM  CAL  CAT  CBP     0.00   0.0  0
 1MF  CONST_02  CBM  CAM  CAU  CBP     0.00   0.0  0
 1MF  CONST_03  CAL  CAT  CBP  CAU     0.00   0.0  0
 1MF  CONST_04  CAL  CBM  CAM  CAU     0.00   0.0  0
 1MF  CONST_05  CAT  CAL  CBM  CAM     0.00   0.0  0
 1MF  CONST_06  CAT  CBP  CAU  CAM     0.00   0.0  0
 1MF  CONST_07  CAI  CAQ  CBT  CBS     0.00   0.0  0
 1MF  CONST_08  CAI  CAH  CAP  CBS     0.00   0.0  0
 1MF  CONST_09  CAQ  CBT  CBS  CAP     0.00   0.0  0
 1MF  CONST_10  CAQ  CAI  CAH  CAP     0.00   0.0  0
 1MF  CONST_11  CBT  CBS  CAP  CAH     0.00   0.0  0
 1MF  CONST_12  CBT  CAQ  CAI  CAH     0.00   0.0  0
 1MF  CONST_13  CBQ  CAV  CAN  CBL     0.00   0.0  0
 1MF  CONST_14  CBQ  CAW  CAO  CBL     0.00   0.0  0
 1MF  CONST_15  CBR  CBQ  CAW  CAO   180.00   0.0  0
 1MF  CONST_16  CAV  CBQ  CAW  CAO     0.00   0.0  0
 1MF  CONST_17  CAV  CAN  CBL  CAO     0.00   0.0  0
 1MF  CONST_20  CAN  CAV  CBQ  CAW     0.00   0.0  0
 1MF  CONST_21  CAN  CBL  CAO  CAW     0.00   0.0  0
 1MF  CONST_22  CAR  CAX  CBR  CBQ   180.00   0.0  0
 1MF  CONST_23  CAS  CAY  CBR  CBQ   180.00   0.0  0
 1MF  CONST_26  CBR  CBQ  CAV  CAN   180.00   0.0  0
 1MF  CONST_27  CBO  CAR  CAX  CBR     0.00   0.0  0
 1MF  CONST_28  CBO  CAS  CAY  CBR     0.00   0.0  0
 1MF  CONST_29  CAR  CBO  CAS  CAY     0.00   0.0  0
 1MF  CONST_30  CAR  CAX  CBR  CAY     0.00   0.0  0
 1MF  CONST_31  CAX  CAR  CBO  CAS     0.00   0.0  0
 1MF  CONST_32  CAX  CBR  CAY  CAS     0.00   0.0  0
 1MF  CONST_33  CAE  CAF  CAJ  CBN     0.00   0.0  0
 1MF  CONST_34  CAE  CAG  CAK  CBN     0.00   0.0  0
 1MF  CONST_35  CAG  CAE  CAF  CAJ     0.00   0.0  0
 1MF  CONST_36  CAG  CAK  CBN  CAJ     0.00   0.0  0
 1MF  CONST_37  CAK  CAG  CAE  CAF     0.00   0.0  0
 1MF  CONST_38  CAK  CBN  CAJ  CAF     0.00   0.0  0
 1MF  CONST_39  CAL  CAT  CBP  CBK   180.00   0.0  0
 1MF  CONST_40  CAM  CAU  CBP  CBK   180.00   0.0  0
 1MF  CONST_41  CBG  CBM  CAM  CAU   180.00   0.0  0
 1MF  CONST_42  CBG  CBM  CAL  CAT   180.00   0.0  0
 1MF  CONST_43  CAQ  CBT  CBS  CBC   180.00   0.0  0
 1MF  CONST_44  CAH  CAP  CBS  CBC   180.00   0.0  0
 1MF  CONST_45  OBH  CBT  CBS  CAP   180.00   0.0  0
 1MF  CONST_46  OBH  CBT  CAQ  CAI   180.00   0.0  0
 1MF  CONST_47  CAV  CAN  CBL  CBF   180.00   0.0  0
 1MF  CONST_48  CAW  CAO  CBL  CBF   180.00   0.0  0
 1MF  CONST_49  OBI  CBO  CAS  CAY   180.00   0.0  0
 1MF  CONST_50  OBI  CBO  CAR  CAX   180.00   0.0  0
 1MF  CONST_51  CAF  CAJ  CBN  OBI   180.00   0.0  0
 1MF  CONST_52  CAG  CAK  CBN  OBI   180.00   0.0  0
 1MF  CONST_53  H5   CAL  CAT  CBP   180.00   0.0  0
 1MF  CONST_54  H3   CAM  CAU  CBP   180.00   0.0  0
 1MF  CONST_55  H4   CAT  CBP  CAU   180.00   0.0  0
 1MF  CONST_56  H2   CAU  CBP  CAT   180.00   0.0  0
 1MF  CONST_57  H25  CAQ  CBT  CBS   180.00   0.0  0
 1MF  CONST_58  H23  CAH  CAP  CBS   180.00   0.0  0
 1MF  CONST_59  H24  CAI  CAH  CAP   180.00   0.0  0
 1MF  CONST_60  H22  CAP  CAH  CAI   180.00   0.0  0
 1MF  CONST_61  H30  CAV  CAN  CBL   180.00   0.0  0
 1MF  CONST_62  H29  CAW  CAO  CBL   180.00   0.0  0
 1MF  CONST_63  H31  CAN  CBL  CAO   180.00   0.0  0
 1MF  CONST_64  H35  CAX  CBR  CBQ     0.00   0.0  0
 1MF  CONST_65  H32  CAY  CBR  CBQ     0.00   0.0  0
 1MF  CONST_66  H28  CAO  CAW  CBQ   180.00   0.0  0
 1MF  CONST_67  H34  CAR  CAX  CBR   180.00   0.0  0
 1MF  CONST_68  H33  CAS  CAY  CBR   180.00   0.0  0
 1MF  CONST_69  H37  CAF  CAJ  CBN   180.00   0.0  0
 1MF  CONST_70  H39  CAG  CAK  CBN   180.00   0.0  0
 1MF  CONST_71  H38  CAE  CAF  CAJ   180.00   0.0  0
 1MF  CONST_72  H40  CAK  CBN  CAJ   180.00   0.0  0
 1MF  CONST_73  H36  CAJ  CAF  CAE   180.00   0.0  0
 1MF  Var_01    CAJ  CBN  OBI  CBO    44.59  30.0  3
 1MF  Var_02    CAT  CBP  CBK  OAD    -0.20  30.0  2
 1MF  Var_03    NBU  CBG  CBM  CAM   -42.44  30.0  2
 1MF  Var_04    CBT  CBS  CBC  CBE    76.66  30.0  2
 1MF  Var_05    CBL  CBF  OBH  CBT  -178.94  30.0  3
 1MF  Var_06    CAN  CBL  CBF  OBH  -105.58  30.0  2
 1MF  Var_07    CBE  NBU  CBG  CBM   159.13  30.0  3
 1MF  Var_08    CBS  CBC  CBE  NBU   178.42  30.0  2
 1MF  Var_09    CBC  CBE  NBU  CBG   -78.51  30.0  1
 1MF  Var_10    CBA  CBD  NBU  CBG   156.63  30.0  3
 1MF  Var_11    CAZ  CBA  CBD  NBU   178.09  30.0  3
 1MF  Var_12    CBB  CAZ  CBA  CBD  -177.98  30.0  2
 1MF  Var_13    CBJ  CBB  CAZ  CBA  -179.28  30.0  1
 1MF  Var_14    OAC  CBJ  CBB  CAZ     8.90  30.0  2

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
 1MF  plan-1  CBK  0.020
 1MF  plan-1  CBP  0.020
 1MF  plan-1  CAU  0.020
 1MF  plan-1  CAM  0.020
 1MF  plan-1  CAT  0.020
 1MF  plan-1  CAL  0.020
 1MF  plan-1  CBM  0.020
 1MF  plan-1  CBG  0.020
 1MF  plan-1  H2   0.020
 1MF  plan-1  H3   0.020
 1MF  plan-1  H4   0.020
 1MF  plan-1  H5   0.020
 1MF  plan-2  CBC  0.020
 1MF  plan-2  CBS  0.020
 1MF  plan-2  CAP  0.020
 1MF  plan-2  CAH  0.020
 1MF  plan-2  CAI  0.020
 1MF  plan-2  CAQ  0.020
 1MF  plan-2  CBT  0.020
 1MF  plan-2  OBH  0.020
 1MF  plan-2  H22  0.020
 1MF  plan-2  H23  0.020
 1MF  plan-2  H24  0.020
 1MF  plan-2  H25  0.020
 1MF  plan-3  CBF  0.020
 1MF  plan-3  CBL  0.020
 1MF  plan-3  CAO  0.020
 1MF  plan-3  CAW  0.020
 1MF  plan-3  CBQ  0.020
 1MF  plan-3  CAV  0.020
 1MF  plan-3  CAN  0.020
 1MF  plan-3  CBR  0.020
 1MF  plan-3  H28  0.020
 1MF  plan-3  H29  0.020
 1MF  plan-3  H30  0.020
 1MF  plan-3  H31  0.020
 1MF  plan-4  CBQ  0.020
 1MF  plan-4  CBR  0.020
 1MF  plan-4  CAY  0.020
 1MF  plan-4  CAS  0.020
 1MF  plan-4  CBO  0.020
 1MF  plan-4  CAR  0.020
 1MF  plan-4  CAX  0.020
 1MF  plan-4  OBI  0.020
 1MF  plan-4  H32  0.020
 1MF  plan-4  H33  0.020
 1MF  plan-4  H34  0.020
 1MF  plan-4  H35  0.020
 1MF  plan-5  OBI  0.020
 1MF  plan-5  CBN  0.020
 1MF  plan-5  CAJ  0.020
 1MF  plan-5  CAF  0.020
 1MF  plan-5  CAE  0.020
 1MF  plan-5  CAG  0.020
 1MF  plan-5  CAK  0.020
 1MF  plan-5  H36  0.020
 1MF  plan-5  H37  0.020
 1MF  plan-5  H38  0.020
 1MF  plan-5  H39  0.020
 1MF  plan-5  H40  0.020
 1MF  plan-6  OAD  0.020
 1MF  plan-6  CBK  0.020
 1MF  plan-6  OAB  0.020
 1MF  plan-6  CBP  0.020
 1MF  plan-7  CBB  0.020
 1MF  plan-7  CBJ  0.020
 1MF  plan-7  OAC  0.020
 1MF  plan-7  OAA  0.020

