# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun 13 11:24:31 2020
#   Inital geometry file: a 232 line input string
#   Ligand name: N-[(1S)-3-methyl-1-({(4S)-3-oxo-1-[(3-pyridin-2-ylphenyl)acetyl]azepan-4-yl}carbamoyl)butyl]-5-(2-morpholin-4-ylethoxy)-1-benzofuran-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(=O)c1oc2ccc(OCCN3CCOCC3)cc2c1)C(=O)N[C@H]4CCCN(CC4=O)C(=O)Cc5cccc(c5)c6ccccn6
#
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
 750  750  N-[(1S)-3-methyl-1-({(4S)-3-oxo-1-[(3-pyridin-2-ylphenyl)acetyl]azepan-4-yl}carbamoyl)butyl]-5-(2-morpholin-4-ylethoxy)-1-benzofuran-2-carboxamide  ligand  99  52  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_750
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
 750  C1    C  CH2   0  -0.189   7.9255  -5.4896   2.0284
 750  O2    O  O2    0  -0.485   6.9846  -6.4353   1.5691
 750  C3    C  CH2   0  -0.184   5.9333  -5.7983   0.8786
 750  C4    C  CH2   0  -0.307   6.4478  -4.9750  -0.2870
 750  N5    N  NT    0  -0.419   7.4094  -3.9940   0.1824
 750  C6    C  CH2   0  -0.302   8.4873  -4.6635   0.8877
 750  C7    C  CH2   0  -0.297   7.9125  -3.1404  -0.8741
 750  C8    C  CH2   0  -0.206   6.8796  -2.1719  -1.4069
 750  O9    O  O2    0  -0.471   6.4880  -1.3157  -0.3506
 750  C10   C  CR6   0   0.398   5.3914  -0.5446  -0.4901
 750  C11   C  CR16  0  -0.443   4.9643   0.1192   0.6532
 750  C12   C  CR56  0   0.072   3.8234   0.9129   0.5674
 750  C13   C  CR56  0   0.365   3.1417   1.0209  -0.6465
 750  C14   C  CR16  0  -0.315   3.5589   0.3861  -1.7980
 750  C15   C  CR16  0  -0.388   4.6973  -0.3977  -1.7066
 750  C16   C  CR15  0  -0.363   3.0663   1.6940   1.4994
 750  C17   C  CR5   0   0.241   2.0198   2.1911   0.8013
 750  O18   O  O     0  -0.471   2.0463   1.8021  -0.5002
 750  C19   C  C     0   0.500   0.8930   3.0139   1.2818
 750  O20   O  O     0  -0.477   0.8514   3.3532   2.4560
 750  N21   N  NH1   0  -0.636  -0.0303   3.3268   0.3592
 750  C22   C  CH1   0  -0.259  -1.2761   3.9885   0.6598
 750  C23   C  CH2   0  -0.401  -1.5010   5.2108  -0.2374
 750  C24   C  CH1   0  -0.235  -0.4360   6.3003  -0.1167
 750  C25   C  CH3   0  -0.652  -0.7355   7.4137  -1.1165
 750  C26   C  CH3   0  -0.666  -0.3377   6.8583   1.2994
 750  C27   C  C     0   0.601  -2.4175   3.0021   0.4346
 750  O28   O  O     0  -0.479  -2.3867   2.1964  -0.4832
 750  N29   N  NH1   0  -0.641  -3.4510   3.0982   1.2839
 750  C30   C  CH1   0  -0.164  -4.6313   2.3068   1.0725
 750  C33   C  CH2   0  -0.457  -6.5017   1.9194  -0.6834
 750  N34   N  NT    0  -0.459  -6.6609   0.6724   0.0202
 750  C35   C  CH2   0  -0.315  -7.3407   0.7433   1.3082
 750  C36   C  CH2   0  -0.446  -6.3854   1.0400   2.4576
 750  C37   C  CH2   0  -0.483  -5.5582   2.3137   2.3040
 750  C38   C  C     0   0.561  -6.0015  -0.4647  -0.3229
 750  O39   O  O     0  -0.467  -6.1091  -1.4887   0.3286
 750  C40   C  CH2   0  -0.722  -5.1147  -0.4024  -1.5616
 750  C41   C  CR6   0   0.195  -4.1998  -1.5869  -1.6564
 750  C42   C  CR16  0  -0.308  -4.6325  -2.7905  -2.2040
 750  C43   C  CR16  0  -0.229  -3.7651  -3.8691  -2.2888
 750  C44   C  CR16  0  -0.333  -2.4594  -3.7568  -1.8332
 750  C45   C  CR6   0   0.098  -2.0067  -2.5583  -1.2838
 750  C46   C  CR16  0  -0.368  -2.8940  -1.4849  -1.1956
 750  C47   C  CR6   0   0.213  -0.6170  -2.4060  -0.7992
 750  C48   C  CR16  0  -0.339   0.4287  -3.1697  -1.3199
 750  C49   C  CR16  0  -0.151   1.7090  -2.9805  -0.8275
 750  C50   C  CR16  0  -0.308   1.9164  -2.0342   0.1629
 750  C51   C  CR16  0  -0.074   0.8191  -1.3131   0.6086
 750  N52   N  N     0  -0.419  -0.4097  -1.4907   0.1469
 750  C31   C  C     0   0.399  -5.3852   2.8028  -0.1557
 750  HC11  H  HCH2  0   0.237   8.7259  -6.0386   2.5265
 750  HC12  H  HCH2  0   0.200   7.4635  -4.8190   2.7669
 750  HC31  H  HCH2  0   0.237   5.2586  -6.5762   0.5180
 750  HC32  H  HCH2  0   0.199   5.3670  -5.1462   1.5589
 750  HC41  H  HCH2  0   0.235   5.5946  -4.4782  -0.7540
 750  HC42  H  HCH2  0   0.200   6.8886  -5.6422  -1.0483
 750  HC61  H  HCH2  0   0.197   9.0768  -5.3129   0.2175
 750  HC62  H  HCH2  0   0.242   9.1714  -3.9165   1.2982
 750  HC71  H  HCH2  0   0.210   8.2968  -3.7169  -1.7319
 750  HC72  H  HCH2  0   0.246   8.7592  -2.5717  -0.4810
 750  HC81  H  HCH2  0   0.224   6.0150  -2.7077  -1.8114
 750  HC82  H  HCH2  0   0.240   7.3180  -1.5993  -2.2317
 750  H11   H  HCR6  0   0.266   5.5029   0.0055   1.5855
 750  H14   H  HCR6  0   0.278   3.0261   0.4826  -2.7343
 750  H15   H  HCR6  0   0.286   5.0427  -0.8968  -2.6012
 750  H16   H  HCR5  0   0.276   3.2693   1.8505   2.5462
 750  H21   H  HNH1  0   0.406   0.0656   2.9592  -0.5757
 750  H22   H  HCH1  0   0.288  -1.2514   4.2948   1.7058
 750  H231  H  HCH2  0   0.238  -2.4820   5.6312   0.0050
 750  H232  H  HCH2  0   0.240  -1.5595   4.8731  -1.2771
 750  H24   H  HCH1  0   0.224   0.5328   5.8645  -0.3830
 750  H251  H  HCH3  0   0.229   0.0371   8.1834  -1.0914
 750  H252  H  HCH3  0   0.226  -0.7886   7.0288  -2.1366
 750  H253  H  HCH3  0   0.215  -1.6909   7.8941  -0.8933
 750  H261  H  HCH3  0   0.230  -0.0381   6.0993   2.0232
 750  H262  H  HCH3  0   0.231   0.3992   7.6614   1.3505
 750  H263  H  HCH3  0   0.216  -1.2967   7.2686   1.6255
 750  H29   H  HNH1  0   0.410  -3.4596   3.8202   1.9868
 750  H30   H  HCH1  0   0.281  -4.3095   1.2763   0.8982
 750  H331  H  HCH2  0   0.317  -6.3446   1.7643  -1.7509
 750  H332  H  HCH2  0   0.319  -7.4341   2.4868  -0.6158
 750  H351  H  HCH2  0   0.269  -7.8650  -0.1924   1.4933
 750  H352  H  HCH2  0   0.253  -8.0988   1.5251   1.2351
 750  H361  H  HCH2  0   0.242  -5.7087   0.1920   2.5917
 750  H362  H  HCH2  0   0.256  -6.9731   1.1154   3.3750
 750  H371  H  HCH2  0   0.273  -4.9252   2.4074   3.1888
 750  H372  H  HCH2  0   0.257  -6.2028   3.1976   2.2911
 750  H401  H  HCH2  0   0.309  -5.7565  -0.3383  -2.4466
 750  H402  H  HCH2  0   0.285  -4.5125   0.5093  -1.5579
 750  H42   H  HCR6  0   0.251  -5.6468  -2.8836  -2.5727
 750  H43   H  HCR6  0   0.257  -4.1074  -4.8057  -2.7092
 750  H44   H  HCR6  0   0.253  -1.8023  -4.6149  -1.8943
 750  H46   H  HCR6  0   0.262  -2.5471  -0.5465  -0.7785
 750  H48   H  HCR6  0   0.268   0.2545  -3.8878  -2.1095
 750  H49   H  HCR6  0   0.264   2.5334  -3.5597  -1.2229
 750  H50   H  HCR6  0   0.269   2.8989  -1.8469   0.5734
 750  H51   H  HCR6  0   0.253   0.9367  -0.5607   1.3813
 750  O32   O  O     0  -0.377  -5.1481   3.8637  -0.6745

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
 750  C1   O2    single    1.411  0.020  1.411
 750  C1   C6    single    1.516  0.020  1.516
 750  C1   HC11  single    0.970  0.020  1.090
 750  C1   HC12  single    0.970  0.020  1.090
 750  O2   C3    single    1.410  0.020  1.410
 750  C3   C4    single    1.517  0.020  1.517
 750  C3   HC31  single    0.970  0.020  1.090
 750  C3   HC32  single    0.970  0.020  1.090
 750  C4   N5    single    1.452  0.020  1.452
 750  C4   HC41  single    0.970  0.020  1.090
 750  C4   HC42  single    0.970  0.020  1.090
 750  N5   C6    single    1.452  0.020  1.452
 750  N5   C7    single    1.448  0.020  1.448
 750  C6   HC61  single    0.970  0.020  1.090
 750  C6   HC62  single    0.970  0.020  1.090
 750  C7   C8    single    1.513  0.020  1.513
 750  C7   HC71  single    0.970  0.020  1.090
 750  C7   HC72  single    0.970  0.020  1.090
 750  C8   O9    single    1.415  0.020  1.415
 750  C8   HC81  single    0.970  0.020  1.090
 750  C8   HC82  single    0.970  0.020  1.090
 750  O9   C10   single    1.348  0.020  1.348
 750  C10  C11   aromatic  1.389  0.020  1.389
 750  C10  C15   aromatic  1.408  0.020  1.408
 750  C11  C12   aromatic  1.392  0.020  1.392
 750  C11  H11   single    0.930  0.020  1.080
 750  C12  C13   aromatic  1.396  0.020  1.396
 750  C12  C16   aromatic  1.432  0.020  1.432
 750  C13  C14   aromatic  1.380  0.020  1.380
 750  C13  O18   aromatic  1.353  0.020  1.353
 750  C14  C15   aromatic  1.385  0.020  1.385
 750  C14  H14   single    0.930  0.020  1.080
 750  C15  H15   single    0.930  0.020  1.080
 750  C16  C17   aromatic  1.353  0.020  1.353
 750  C16  H16   single    0.930  0.020  1.080
 750  C17  O18   aromatic  1.359  0.020  1.359
 750  C17  C19   single    1.476  0.020  1.476
 750  C19  O20   double    1.223  0.020  1.223
 750  C19  N21   single    1.342  0.020  1.342
 750  N21  C22   single    1.442  0.020  1.442
 750  N21  H21   single    0.860  0.020  1.020
 750  C22  C23   single    1.533  0.020  1.533
 750  C22  C27   single    1.525  0.020  1.525
 750  C22  H22   single    0.970  0.020  1.090
 750  C23  C24   single    1.528  0.020  1.528
 750  C23  H231  single    0.970  0.020  1.090
 750  C23  H232  single    0.970  0.020  1.090
 750  C24  C25   single    1.526  0.020  1.526
 750  C24  C26   single    1.525  0.020  1.525
 750  C24  H24   single    0.970  0.020  1.090
 750  C25  H251  single    0.970  0.020  1.090
 750  C25  H252  single    0.970  0.020  1.090
 750  C25  H253  single    0.970  0.020  1.090
 750  C26  H261  single    0.970  0.020  1.090
 750  C26  H262  single    0.970  0.020  1.090
 750  C26  H263  single    0.970  0.020  1.090
 750  C27  O28   double    1.222  0.020  1.222
 750  C27  N29   single    1.341  0.020  1.341
 750  N29  C30   single    1.437  0.020  1.437
 750  N29  H29   single    0.860  0.020  1.020
 750  C30  C37   single    1.541  0.020  1.541
 750  C30  C31   single    1.524  0.020  1.524
 750  C30  H30   single    0.970  0.020  1.090
 750  O32  C31   double    1.205  0.020  1.205
 750  C33  N34   single    1.441  0.020  1.441
 750  C33  C31   single    1.518  0.020  1.518
 750  C33  H331  single    0.970  0.020  1.090
 750  C33  H332  single    0.970  0.020  1.090
 750  N34  C35   single    1.458  0.020  1.458
 750  N34  C38   single    1.358  0.020  1.358
 750  C35  C36   single    1.524  0.020  1.524
 750  C35  H351  single    0.970  0.020  1.090
 750  C35  H352  single    0.970  0.020  1.090
 750  C36  C37   single    1.526  0.020  1.526
 750  C36  H361  single    0.970  0.020  1.090
 750  C36  H362  single    0.970  0.020  1.090
 750  C37  H371  single    0.970  0.020  1.090
 750  C37  H372  single    0.970  0.020  1.090
 750  C38  O39   double    1.219  0.020  1.219
 750  C38  C40   single    1.525  0.020  1.525
 750  C40  C41   single    1.500  0.020  1.500
 750  C40  H401  single    0.970  0.020  1.090
 750  C40  H402  single    0.970  0.020  1.090
 750  C41  C42   aromatic  1.391  0.020  1.391
 750  C41  C46   aromatic  1.388  0.020  1.388
 750  C42  C43   aromatic  1.387  0.020  1.387
 750  C42  H42   single    0.930  0.020  1.080
 750  C43  C44   aromatic  1.387  0.020  1.387
 750  C43  H43   single    0.930  0.020  1.080
 750  C44  C45   aromatic  1.394  0.020  1.394
 750  C44  H44   single    0.930  0.020  1.080
 750  C45  C46   aromatic  1.395  0.020  1.395
 750  C45  C47   single    1.480  0.020  1.480
 750  C46  H46   single    0.930  0.020  1.080
 750  C47  C48   aromatic  1.396  0.020  1.396
 750  C47  N52   aromatic  1.333  0.020  1.333
 750  C48  C49   aromatic  1.385  0.020  1.385
 750  C48  H48   single    0.930  0.020  1.080
 750  C49  C50   aromatic  1.385  0.020  1.385
 750  C49  H49   single    0.930  0.020  1.080
 750  C50  C51   aromatic  1.387  0.020  1.387
 750  C50  H50   single    0.930  0.020  1.080
 750  C51  N52   aromatic  1.325  0.020  1.325
 750  C51  H51   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
 750  HC12  C1   HC11  107.97  3.000
 750  HC12  C1   C6    109.19  3.000
 750  HC11  C1   C6    110.23  3.000
 750  HC12  C1   O2    110.33  3.000
 750  HC11  C1   O2    107.50  3.000
 750  C6    C1   O2    111.55  3.000
 750  C3    O2   C1    110.72  3.000
 750  HC32  C3   HC31  107.99  3.000
 750  HC32  C3   C4    109.16  3.000
 750  HC31  C3   C4    110.05  3.000
 750  HC32  C3   O2    110.43  3.000
 750  HC31  C3   O2    107.50  3.000
 750  C4    C3   O2    111.63  3.000
 750  HC42  C4   HC41  106.97  3.000
 750  HC42  C4   N5    111.52  3.000
 750  HC41  C4   N5    110.39  3.000
 750  HC42  C4   C3    109.71  3.000
 750  HC41  C4   C3    108.09  3.000
 750  N5    C4   C3    110.06  3.000
 750  C7    N5   C6    111.61  3.000
 750  C7    N5   C4    113.11  3.000
 750  C6    N5   C4    109.71  3.000
 750  HC62  C6   HC61  107.21  3.000
 750  HC62  C6   N5    109.39  3.000
 750  HC61  C6   N5    111.90  3.000
 750  HC62  C6   C1    108.76  3.000
 750  HC61  C6   C1    109.52  3.000
 750  N5    C6   C1    109.98  3.000
 750  HC72  C7   HC71  106.36  3.000
 750  HC72  C7   C8    108.81  3.000
 750  HC71  C7   C8    107.38  3.000
 750  HC72  C7   N5    108.26  3.000
 750  HC71  C7   N5    112.36  3.000
 750  C8    C7   N5    113.39  3.000
 750  HC82  C8   HC81  107.09  3.000
 750  HC82  C8   O9    110.88  3.000
 750  HC81  C8   O9    110.70  3.000
 750  HC82  C8   C7    109.05  3.000
 750  HC81  C8   C7    110.86  3.000
 750  O9    C8   C7    108.26  3.000
 750  C10   O9   C8    119.60  3.000
 750  C15   C10  C11   120.63  3.000
 750  C15   C10  O9    123.37  3.000
 750  C11   C10  O9    115.99  3.000
 750  H11   C11  C12   121.37  3.000
 750  H11   C11  C10   120.36  3.000
 750  C12   C11  C10   118.26  3.000
 750  C16   C12  C13   105.39  3.000
 750  C16   C12  C11   134.73  3.000
 750  C13   C12  C11   119.84  3.000
 750  O18   C13  C14   126.92  3.000
 750  O18   C13  C12   110.23  3.000
 750  C14   C13  C12   122.85  3.000
 750  H14   C14  C15   120.83  3.000
 750  H14   C14  C13   122.18  3.000
 750  C15   C14  C13   116.99  3.000
 750  H15   C15  C14   117.99  3.000
 750  H15   C15  C10   120.61  3.000
 750  C14   C15  C10   121.40  3.000
 750  H16   C16  C17   126.42  3.000
 750  H16   C16  C12   127.70  3.000
 750  C17   C16  C12   105.88  3.000
 750  C19   C17  O18   119.11  3.000
 750  C19   C17  C16   128.88  3.000
 750  O18   C17  C16   111.96  3.000
 750  C17   O18  C13   106.54  3.000
 750  N21   C19  O20   124.88  3.000
 750  N21   C19  C17   115.56  3.000
 750  O20   C19  C17   119.56  3.000
 750  H21   N21  C22   116.25  3.000
 750  H21   N21  C19   119.11  3.000
 750  C22   N21  C19   123.91  3.000
 750  H22   C22  C27   109.90  3.000
 750  H22   C22  C23   109.93  3.000
 750  C27   C22  C23   108.63  3.000
 750  H22   C22  N21   108.02  3.000
 750  C27   C22  N21   108.60  3.000
 750  C23   C22  N21   111.75  3.000
 750  H232  C23  H231  106.32  3.000
 750  H232  C23  C24   109.40  3.000
 750  H231  C23  C24   109.46  3.000
 750  H232  C23  C22   108.53  3.000
 750  H231  C23  C22   107.95  3.000
 750  C24   C23  C22   114.83  3.000
 750  H24   C24  C26   108.32  3.000
 750  H24   C24  C25   107.73  3.000
 750  C26   C24  C25   110.73  3.000
 750  H24   C24  C23   108.27  3.000
 750  C26   C24  C23   112.28  3.000
 750  C25   C24  C23   109.37  3.000
 750  H253  C25  H252  107.66  3.000
 750  H253  C25  H251  107.72  3.000
 750  H252  C25  H251  107.74  3.000
 750  H253  C25  C24   111.01  3.000
 750  H252  C25  C24   111.38  3.000
 750  H251  C25  C24   111.15  3.000
 750  H263  C26  H262  107.60  3.000
 750  H263  C26  H261  107.72  3.000
 750  H262  C26  H261  107.20  3.000
 750  H263  C26  C24   110.96  3.000
 750  H262  C26  C24   110.87  3.000
 750  H261  C26  C24   112.28  3.000
 750  N29   C27  O28   122.85  3.000
 750  N29   C27  C22   115.91  3.000
 750  O28   C27  C22   121.23  3.000
 750  H29   N29  C30   119.36  3.000
 750  H29   N29  C27   119.97  3.000
 750  C30   N29  C27   120.03  3.000
 750  H30   C30  C31   108.89  3.000
 750  H30   C30  C37   107.97  3.000
 750  C31   C30  C37   110.18  3.000
 750  H30   C30  N29   107.50  3.000
 750  C31   C30  N29   110.22  3.000
 750  C37   C30  N29   111.96  3.000
 750  H332  C33  H331  104.91  3.000
 750  H332  C33  C31   107.68  3.000
 750  H331  C33  C31   108.49  3.000
 750  H332  C33  N34   108.94  3.000
 750  H331  C33  N34   111.78  3.000
 750  C31   C33  N34   114.53  3.000
 750  C38   N34  C35   119.35  3.000
 750  C38   N34  C33   123.19  3.000
 750  C35   N34  C33   116.16  3.000
 750  H352  C35  H351  107.01  3.000
 750  H352  C35  C36   110.27  3.000
 750  H351  C35  C36   109.95  3.000
 750  H352  C35  N34   107.43  3.000
 750  H351  C35  N34   109.45  3.000
 750  C36   C35  N34   112.55  3.000
 750  H362  C36  H361  106.47  3.000
 750  H362  C36  C37   108.58  3.000
 750  H361  C36  C37   108.92  3.000
 750  H362  C36  C35   108.04  3.000
 750  H361  C36  C35   109.24  3.000
 750  C37   C36  C35   115.23  3.000
 750  H372  C37  H371  106.37  3.000
 750  H372  C37  C36   110.86  3.000
 750  H371  C37  C36   107.71  3.000
 750  H372  C37  C30   110.40  3.000
 750  H371  C37  C30   107.41  3.000
 750  C36   C37  C30   113.74  3.000
 750  C40   C38  O39   121.34  3.000
 750  C40   C38  N34   116.96  3.000
 750  O39   C38  N34   121.70  3.000
 750  H402  C40  H401  106.08  3.000
 750  H402  C40  C41   108.85  3.000
 750  H401  C40  C41   110.65  3.000
 750  H402  C40  C38   110.60  3.000
 750  H401  C40  C38   108.55  3.000
 750  C41   C40  C38   111.96  3.000
 750  C46   C41  C42   119.12  3.000
 750  C46   C41  C40   119.66  3.000
 750  C42   C41  C40   121.23  3.000
 750  H42   C42  C43   119.87  3.000
 750  H42   C42  C41   119.96  3.000
 750  C43   C42  C41   120.16  3.000
 750  H43   C43  C44   119.69  3.000
 750  H43   C43  C42   119.94  3.000
 750  C44   C43  C42   120.37  3.000
 750  H44   C44  C45   120.44  3.000
 750  H44   C44  C43   119.25  3.000
 750  C45   C44  C43   120.30  3.000
 750  C47   C45  C46   119.82  3.000
 750  C47   C45  C44   121.51  3.000
 750  C46   C45  C44   118.67  3.000
 750  H46   C46  C45   119.13  3.000
 750  H46   C46  C41   119.49  3.000
 750  C45   C46  C41   121.37  3.000
 750  N52   C47  C48   121.62  3.000
 750  N52   C47  C45   116.70  3.000
 750  C48   C47  C45   121.68  3.000
 750  H48   C48  C49   119.95  3.000
 750  H48   C48  C47   121.01  3.000
 750  C49   C48  C47   119.03  3.000
 750  H49   C49  C50   120.84  3.000
 750  H49   C49  C48   120.08  3.000
 750  C50   C49  C48   119.08  3.000
 750  H50   C50  C51   120.46  3.000
 750  H50   C50  C49   121.72  3.000
 750  C51   C50  C49   117.81  3.000
 750  H51   C51  N52   116.22  3.000
 750  H51   C51  C50   120.25  3.000
 750  N52   C51  C50   123.53  3.000
 750  C51   N52  C47   118.94  3.000
 750  C33   C31  O32   120.50  3.000
 750  C33   C31  C30   117.03  3.000
 750  O32   C31  C30   122.44  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
 750  CONST_01  C13   C12  C11  C10     0.00   0.0  0
 750  CONST_02  C16   C12  C11  C10   180.00   0.0  0
 750  CONST_03  C13   C14  C15  C10     0.00   0.0  0
 750  CONST_04  C14   C15  C10  C11     0.00   0.0  0
 750  CONST_05  C14   C13  C12  C11     0.00   0.0  0
 750  CONST_06  O18   C13  C12  C11   180.00   0.0  0
 750  CONST_07  C17   C16  C12  C11   180.00   0.0  0
 750  CONST_08  C15   C10  C11  C12     0.00   0.0  0
 750  CONST_09  C15   C14  C13  C12     0.00   0.0  0
 750  CONST_10  C17   O18  C13  C12     0.00   0.0  0
 750  CONST_11  O18   C17  C16  C12     0.00   0.0  0
 750  CONST_12  C17   C16  C12  C13     0.00   0.0  0
 750  CONST_13  C16   C17  O18  C13     0.00   0.0  0
 750  CONST_14  C16   C12  C13  C14   180.00   0.0  0
 750  CONST_15  C17   O18  C13  C14   180.00   0.0  0
 750  CONST_16  O18   C13  C14  C15   180.00   0.0  0
 750  CONST_17  O18   C13  C12  C16     0.00   0.0  0
 750  CONST_18  C44   C43  C42  C41     0.00   0.0  0
 750  CONST_19  C44   C45  C46  C41     0.00   0.0  0
 750  CONST_20  C47   C45  C46  C41   180.00   0.0  0
 750  CONST_21  C45   C46  C41  C42     0.00   0.0  0
 750  CONST_22  C45   C44  C43  C42     0.00   0.0  0
 750  CONST_23  C46   C41  C42  C43     0.00   0.0  0
 750  CONST_24  C46   C45  C44  C43     0.00   0.0  0
 750  CONST_25  C47   C45  C44  C43   180.00   0.0  0
 750  CONST_28  C49   C48  C47  C45   180.00   0.0  0
 750  CONST_29  C51   N52  C47  C45   180.00   0.0  0
 750  CONST_32  C50   C49  C48  C47     0.00   0.0  0
 750  CONST_33  C50   C51  N52  C47     0.00   0.0  0
 750  CONST_34  C51   N52  C47  C48     0.00   0.0  0
 750  CONST_35  C51   C50  C49  C48     0.00   0.0  0
 750  CONST_36  N52   C47  C48  C49     0.00   0.0  0
 750  CONST_37  N52   C51  C50  C49     0.00   0.0  0
 750  CONST_38  C12   C11  C10  O9    180.00   0.0  0
 750  CONST_39  C14   C15  C10  O9    180.00   0.0  0
 750  CONST_40  C19   C17  C16  C12   180.00   0.0  0
 750  CONST_41  C19   C17  O18  C13   180.00   0.0  0
 750  CONST_42  C43   C42  C41  C40   180.00   0.0  0
 750  CONST_43  C45   C46  C41  C40   180.00   0.0  0
 750  CONST_44  H14   C14  C15  C10   180.00   0.0  0
 750  CONST_45  H15   C15  C10  C11   180.00   0.0  0
 750  CONST_46  H16   C16  C12  C11     0.00   0.0  0
 750  CONST_47  H11   C11  C12  C13   180.00   0.0  0
 750  CONST_48  H43   C43  C42  C41   180.00   0.0  0
 750  CONST_49  H46   C46  C41  C42   180.00   0.0  0
 750  CONST_50  H44   C44  C43  C42   180.00   0.0  0
 750  CONST_51  H42   C42  C43  C44   180.00   0.0  0
 750  CONST_52  H48   C48  C47  C45     0.00   0.0  0
 750  CONST_53  H49   C49  C48  C47   180.00   0.0  0
 750  CONST_54  H51   C51  N52  C47   180.00   0.0  0
 750  CONST_55  H50   C50  C49  C48   180.00   0.0  0
 750  CONST_56  C22   N21  C19  C17   180.00   0.0  0
 750  CONST_57  C30   N29  C27  C22   180.00   0.0  0
 750  CONST_58  C30   N29  C27  O28     0.00   0.0  0
 750  CONST_59  H21   N21  C19  C17     0.00   0.0  0
 750  CONST_60  C22   N21  C19  O20     0.00   0.0  0
 750  CONST_61  H29   N29  C27  C22     0.00   0.0  0
 750  Var_01    C4    C3   O2   C1     57.26  30.0  1
 750  Var_02    C4    N5   C6   C1    -56.72  30.0  1
 750  Var_03    N5    C6   C1   O2     57.50  30.0  1
 750  Var_04    N5    C4   C3   O2    -57.17  30.0  1
 750  Var_05    C6    C1   O2   C3    -57.43  30.0  1
 750  Var_06    C6    N5   C4   C3     56.55  30.0  1
 750  Var_07    C8    C7   N5   C4     69.95  30.0  3
 750  Var_08    C11   C10  O9   C8    171.05  30.0  2
 750  Var_09    O20   C19  C17  C16     1.74  30.0  2
 750  Var_10    C41   C40  C38  N34   166.45  30.0  3
 750  Var_11    C42   C41  C40  C38    83.46  30.0  2
 750  Var_12    O9    C8   C7   N5     62.05  30.0  3
 750  Var_13    C25   C24  C23  C22   176.71  30.0  3
 750  Var_14    H251  C25  C24  C23  -177.04  30.0  3
 750  Var_15    H261  C26  C24  C23    62.45  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
 750  chir_01  C22  N21  C23  C27  negativ
 750  chir_02  C30  N29  C37  C31  negativ

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
 750  plan-1  C30  0.020
 750  plan-1  C33  0.020
 750  plan-1  C31  0.020
 750  plan-1  O32  0.020
 750  plan-2  C40  0.020
 750  plan-2  C41  0.020
 750  plan-2  C42  0.020
 750  plan-2  C43  0.020
 750  plan-2  C44  0.020
 750  plan-2  C45  0.020
 750  plan-2  C46  0.020
 750  plan-2  C47  0.020
 750  plan-2  H42  0.020
 750  plan-2  H43  0.020
 750  plan-2  H44  0.020
 750  plan-2  H46  0.020
 750  plan-3  C45  0.020
 750  plan-3  C47  0.020
 750  plan-3  C48  0.020
 750  plan-3  C49  0.020
 750  plan-3  C50  0.020
 750  plan-3  C51  0.020
 750  plan-3  N52  0.020
 750  plan-3  H48  0.020
 750  plan-3  H49  0.020
 750  plan-3  H50  0.020
 750  plan-3  H51  0.020
 750  plan-4  C17  0.020
 750  plan-4  C19  0.020
 750  plan-4  O20  0.020
 750  plan-4  N21  0.020
 750  plan-4  C22  0.020
 750  plan-4  H21  0.020
 750  plan-5  O9   0.020
 750  plan-5  C10  0.020
 750  plan-5  C11  0.020
 750  plan-5  C12  0.020
 750  plan-5  C13  0.020
 750  plan-5  C14  0.020
 750  plan-5  C15  0.020
 750  plan-5  C16  0.020
 750  plan-5  C17  0.020
 750  plan-5  O18  0.020
 750  plan-5  C19  0.020
 750  plan-5  H11  0.020
 750  plan-5  H14  0.020
 750  plan-5  H15  0.020
 750  plan-5  H16  0.020
 750  plan-6  C33  0.020
 750  plan-6  N34  0.020
 750  plan-6  C35  0.020
 750  plan-6  C38  0.020
 750  plan-6  O39  0.020
 750  plan-6  C40  0.020
 750  plan-7  C22  0.020
 750  plan-7  C27  0.020
 750  plan-7  O28  0.020
 750  plan-7  N29  0.020
 750  plan-7  C30  0.020
 750  plan-7  H29  0.020

