# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun 21 21:32:30 2020
#   Inital geometry file: a 194 line input string
#   Ligand name: (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-6-{4-[2-(3-methoxypropoxy)phenyl]-3-oxopiperazin-1-yl}-2-(propan-2-yl)hexanamide (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCCCOc1ccccc1N2CCN(C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)CC2=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
 R31  R31  '(2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-6-{4-[2-(3-methoxypropoxy)phenyl]-3-oxopiperazin-1-yl}-2-(propan-2-yl)hexanamide (non-preferred name)'  ligand  86  39  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_R31
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
 R31  C1   C  CH2   0  -0.393    2.1124  -1.4905  -0.5912
 R31  N2   N  NT    0  -0.416    2.0856  -1.6077   0.8461
 R31  C3   C  CH2   0  -0.316    2.9499  -2.6819   1.2748
 R31  C4   C  CH2   0  -0.278    4.3794  -2.3236   0.9483
 R31  N5   N  NT    0  -0.553    4.5153  -1.9772  -0.4597
 R31  C6   C  C     0   0.527    3.4901  -1.5320  -1.2163
 R31  C7   C  CR6   0   0.210    5.8322  -1.8913  -0.9769
 R31  C8   C  CR6   0   0.384    6.4742  -0.6450  -1.0177
 R31  C9   C  CR16  0  -0.394    7.7818  -0.5708  -1.4901
 R31  C10  C  CR16  0  -0.241    8.4352  -1.7250  -1.9080
 R31  C11  C  CR16  0  -0.288    7.8040  -2.9570  -1.8633
 R31  C12  C  CR16  0  -0.269    6.4967  -3.0292  -1.3968
 R31  O13  O  O2    0  -0.456    5.7556   0.4006  -0.5849
 R31  C14  C  CH2   0  -0.179    6.3399   1.6920  -0.6037
 R31  C15  C  CH2   0  -0.497    5.3039   2.6769  -0.1035
 R31  C16  C  CH2   0  -0.128    5.8734   4.0830  -0.0766
 R31  O17  O  O2    0  -0.485    4.8780   4.9711   0.3640
 R31  C18  C  CH3   0  -0.397    5.3172   6.3048   0.3870
 R31  C19  C  CH2   0  -0.260    0.7405  -1.7539   1.3612
 R31  C20  C  CH1   0  -0.146   -0.1888  -0.5902   1.0247
 R31  C21  C  CH1   0   0.037   -1.5424  -0.7945   1.7395
 R31  N22  N  NH2   0  -0.787    0.4692   0.6730   1.3039
 R31  C23  C  CH2   0  -0.459   -2.5839   0.2088   1.2447
 R31  O24  O  OH1   0  -0.658   -1.3860  -0.7817   3.1456
 R31  C25  C  CH1   0  -0.370   -4.0422  -0.1425   1.5702
 R31  C26  C  C     0   0.575   -4.9525   0.7742   0.7698
 R31  N27  N  NH1   0  -0.650   -5.9267   0.1646   0.0748
 R31  O28  O  O     0  -0.503   -4.8105   1.9914   0.7561
 R31  C29  C  CH1   0  -0.223   -4.4251  -0.1200   3.0688
 R31  C30  C  CH2   0  -0.201   -6.9206   0.9049  -0.6730
 R31  C31  C  CT    0  -0.319   -7.8656  -0.0294  -1.4387
 R31  C32  C  C     0   0.584   -8.8437   0.8568  -2.2258
 R31  N33  N  NH2   0  -0.806   -9.7644   0.2025  -2.9493
 R31  C34  C  CH3   0  -0.642   -7.0791  -0.9035  -2.4260
 R31  C35  C  CH3   0  -0.646   -8.6597  -0.9044  -0.4574
 R31  O36  O  O     0  -0.483   -8.7899   2.0777  -2.1983
 R31  C37  C  CH3   0  -0.659   -4.1439   1.2010   3.7779
 R31  C38  C  CH3   0  -0.665   -5.8837  -0.5255   3.2741
 R31  O39  O  O     0  -0.502    3.6351  -1.2087  -2.3856
 R31  H1   H  HCH2  0   0.231    1.5263  -2.2861  -1.0873
 R31  H2   H  HCH2  0   0.276    1.6680  -0.5400  -0.8911
 R31  H4   H  HCH2  0   0.255    2.8652  -2.8097   2.3553
 R31  H5   H  HCH2  0   0.209    2.6847  -3.6483   0.8123
 R31  H6   H  HCH2  0   0.244    4.7097  -1.4870   1.5708
 R31  H7   H  HCH2  0   0.254    5.0299  -3.1725   1.1616
 R31  H8   H  HCR6  0   0.282    8.3065   0.3736  -1.5390
 R31  H9   H  HCR6  0   0.262    9.4524  -1.6479  -2.2696
 R31  H10  H  HCR6  0   0.256    8.3163  -3.8525  -2.1875
 R31  H11  H  HCR6  0   0.261    5.9809  -3.9806  -1.3528
 R31  H12  H  HCH2  0   0.225    7.2318   1.7120   0.0334
 R31  H13  H  HCH2  0   0.226    6.6546   1.9537  -1.6204
 R31  H14  H  HCH2  0   0.241    4.4286   2.6489  -0.7577
 R31  H15  H  HCH2  0   0.241    4.9794   2.3900   0.9000
 R31  H16  H  HCH2  0   0.198    6.7497   4.1213   0.5875
 R31  H17  H  HCH2  0   0.198    6.2268   4.3655  -1.0796
 R31  H18  H  HCH3  0   0.234    4.4887   6.9267   0.7246
 R31  H19  H  HCH3  0   0.203    6.1602   6.4510   1.0732
 R31  H20  H  HCH3  0   0.204    5.6283   6.6526  -0.6056
 R31  H21  H  HCH2  0   0.200    0.2661  -2.6824   0.9965
 R31  H22  H  HCH2  0   0.235    0.8137  -1.8479   2.4484
 R31  H23  H  HCH1  0   0.230   -0.4073  -0.6196  -0.0491
 R31  H24  H  HCH1  0   0.221   -1.8964  -1.8028   1.4933
 R31  H25  H  HNH2  0   0.349   -0.1687   1.4541   1.2195
 R31  H26  H  HNH2  0   0.338    0.8521   0.6907   2.2403
 R31  H28  H  HCH2  0   0.230   -2.3500   1.2152   1.6041
 R31  H29  H  HCH2  0   0.246   -2.4914   0.2567   0.1550
 R31  H30  H  HOH1  0   0.434   -1.1199   0.1062   3.4075
 R31  H31  H  HCH1  0   0.247   -4.2083  -1.1717   1.2287
 R31  H32  H  HNH1  0   0.393   -6.0078  -0.8352   0.1508
 R31  H33  H  HCH1  0   0.242   -3.8078  -0.8848   3.5436
 R31  H34  H  HCH2  0   0.243   -7.4993   1.5357   0.0076
 R31  H35  H  HCH2  0   0.246   -6.4143   1.5713  -1.3735
 R31  H36  H  HNH2  0   0.403   -9.8268  -0.7997  -2.9791
 R31  H37  H  HNH2  0   0.402  -10.4430   0.7185  -3.4854
 R31  H38  H  HCH3  0   0.240   -6.3868  -1.5684  -1.9085
 R31  H39  H  HCH3  0   0.238   -7.7383  -1.5411  -3.0140
 R31  H40  H  HCH3  0   0.245   -6.4973  -0.2932  -3.1183
 R31  H41  H  HCH3  0   0.248   -9.2653  -0.2951   0.2147
 R31  H42  H  HCH3  0   0.241   -9.3227  -1.6026  -0.9685
 R31  H43  H  HCH3  0   0.235   -7.9944  -1.5108   0.1582
 R31  H44  H  HCH3  0   0.222   -4.7503   2.0154   3.3811
 R31  H45  H  HCH3  0   0.224   -4.3742   1.1051   4.8403
 R31  H46  H  HCH3  0   0.218   -3.0989   1.5024   3.7024
 R31  H47  H  HCH3  0   0.223   -6.1198  -1.4645   2.7688
 R31  H48  H  HCH3  0   0.233   -6.0918  -0.6644   4.3360
 R31  H49  H  HCH3  0   0.219   -6.5774   0.2338   2.9062

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
 R31  C18  O17  single    1.404  0.020  1.404
 R31  O17  C16  single    1.405  0.020  1.405
 R31  C16  C15  single    1.517  0.020  1.517
 R31  C14  C15  single    1.514  0.020  1.514
 R31  C14  O13  single    1.417  0.020  1.417
 R31  C9   C10  aromatic  1.391  0.020  1.391
 R31  C9   C8   aromatic  1.392  0.020  1.392
 R31  C10  C11  aromatic  1.385  0.020  1.385
 R31  O13  C8   single    1.341  0.020  1.341
 R31  C8   C7   aromatic  1.402  0.020  1.402
 R31  C11  C12  aromatic  1.390  0.020  1.390
 R31  C12  C7   aromatic  1.383  0.020  1.383
 R31  C7   N5   single    1.418  0.020  1.418
 R31  C4   N5   single    1.456  0.020  1.456
 R31  C4   C3   single    1.509  0.020  1.509
 R31  N5   C6   single    1.350  0.020  1.350
 R31  C3   N2   single    1.444  0.020  1.444
 R31  C6   O39  double    1.222  0.020  1.222
 R31  C6   C1   single    1.513  0.020  1.513
 R31  N2   C1   single    1.442  0.020  1.442
 R31  N2   C19  single    1.448  0.020  1.448
 R31  C19  C20  single    1.527  0.020  1.527
 R31  N22  C20  single    1.451  0.020  1.451
 R31  C20  C21  single    1.544  0.020  1.544
 R31  O24  C21  single    1.415  0.020  1.415
 R31  C21  C23  single    1.529  0.020  1.529
 R31  C23  C25  single    1.535  0.020  1.535
 R31  C38  C29  single    1.528  0.020  1.528
 R31  C25  C29  single    1.547  0.020  1.547
 R31  C25  C26  single    1.520  0.020  1.520
 R31  C29  C37  single    1.525  0.020  1.525
 R31  C26  N27  single    1.343  0.020  1.343
 R31  C26  O28  double    1.226  0.020  1.226
 R31  N27  C30  single    1.447  0.020  1.447
 R31  C30  C31  single    1.534  0.020  1.534
 R31  N33  C32  single    1.341  0.020  1.341
 R31  C31  C32  single    1.537  0.020  1.537
 R31  C31  C35  single    1.536  0.020  1.536
 R31  C31  C34  single    1.535  0.020  1.535
 R31  C32  O36  double    1.222  0.020  1.222
 R31  C1   H1   single    0.970  0.020  1.090
 R31  C1   H2   single    0.970  0.020  1.090
 R31  C3   H4   single    0.970  0.020  1.090
 R31  C3   H5   single    0.970  0.020  1.090
 R31  C4   H6   single    0.970  0.020  1.090
 R31  C4   H7   single    0.970  0.020  1.090
 R31  C9   H8   single    0.930  0.020  1.080
 R31  C10  H9   single    0.930  0.020  1.080
 R31  C11  H10  single    0.930  0.020  1.080
 R31  C12  H11  single    0.930  0.020  1.080
 R31  C14  H12  single    0.970  0.020  1.090
 R31  C14  H13  single    0.970  0.020  1.090
 R31  C15  H14  single    0.970  0.020  1.090
 R31  C15  H15  single    0.970  0.020  1.090
 R31  C16  H16  single    0.970  0.020  1.090
 R31  C16  H17  single    0.970  0.020  1.090
 R31  C18  H18  single    0.970  0.020  1.090
 R31  C18  H19  single    0.970  0.020  1.090
 R31  C18  H20  single    0.970  0.020  1.090
 R31  C19  H21  single    0.970  0.020  1.090
 R31  C19  H22  single    0.970  0.020  1.090
 R31  C20  H23  single    0.970  0.020  1.090
 R31  C21  H24  single    0.970  0.020  1.090
 R31  N22  H25  single    0.890  0.020  1.040
 R31  N22  H26  single    0.890  0.020  1.040
 R31  C23  H28  single    0.970  0.020  1.090
 R31  C23  H29  single    0.970  0.020  1.090
 R31  O24  H30  single    0.850  0.020  0.980
 R31  C25  H31  single    0.970  0.020  1.090
 R31  N27  H32  single    0.860  0.020  1.020
 R31  C29  H33  single    0.970  0.020  1.090
 R31  C30  H34  single    0.970  0.020  1.090
 R31  C30  H35  single    0.970  0.020  1.090
 R31  N33  H36  single    0.860  0.020  1.020
 R31  N33  H37  single    0.860  0.020  1.020
 R31  C34  H38  single    0.970  0.020  1.090
 R31  C34  H39  single    0.970  0.020  1.090
 R31  C34  H40  single    0.970  0.020  1.090
 R31  C35  H41  single    0.970  0.020  1.090
 R31  C35  H42  single    0.970  0.020  1.090
 R31  C35  H43  single    0.970  0.020  1.090
 R31  C37  H44  single    0.970  0.020  1.090
 R31  C37  H45  single    0.970  0.020  1.090
 R31  C37  H46  single    0.970  0.020  1.090
 R31  C38  H47  single    0.970  0.020  1.090
 R31  C38  H48  single    0.970  0.020  1.090
 R31  C38  H49  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
 R31  H2   C1   H1   106.71  3.000
 R31  H2   C1   C6   106.32  3.000
 R31  H1   C1   C6   106.11  3.000
 R31  H2   C1   N2   109.69  3.000
 R31  H1   C1   N2   112.26  3.000
 R31  C6   C1   N2   115.23  3.000
 R31  C19  N2   C3   112.05  3.000
 R31  C19  N2   C1   112.33  3.000
 R31  C3   N2   C1   110.19  3.000
 R31  H5   C3   H4   107.07  3.000
 R31  H5   C3   C4   110.17  3.000
 R31  H4   C3   C4   108.39  3.000
 R31  H5   C3   N2   112.53  3.000
 R31  H4   C3   N2   109.55  3.000
 R31  C4   C3   N2   109.03  3.000
 R31  H7   C4   H6   107.69  3.000
 R31  H7   C4   N5   108.58  3.000
 R31  H6   C4   N5   109.89  3.000
 R31  H7   C4   C3   109.74  3.000
 R31  H6   C4   C3   110.15  3.000
 R31  N5   C4   C3   110.73  3.000
 R31  C7   N5   C6   118.76  3.000
 R31  C6   N5   C4   123.34  3.000
 R31  C7   N5   C4   116.99  3.000
 R31  O39  C6   N5   122.25  3.000
 R31  O39  C6   C1   119.74  3.000
 R31  N5   C6   C1   117.97  3.000
 R31  C12  C7   C8   120.16  3.000
 R31  C12  C7   N5   120.48  3.000
 R31  C8   C7   N5   119.32  3.000
 R31  O13  C8   C9   124.85  3.000
 R31  O13  C8   C7   116.00  3.000
 R31  C9   C8   C7   119.15  3.000
 R31  H8   C9   C10  118.90  3.000
 R31  H8   C9   C8   121.16  3.000
 R31  C10  C9   C8   119.94  3.000
 R31  H9   C10  C11  120.17  3.000
 R31  H9   C10  C9   118.87  3.000
 R31  C11  C10  C9   120.96  3.000
 R31  H10  C11  C12  120.21  3.000
 R31  H10  C11  C10  120.73  3.000
 R31  C12  C11  C10  119.06  3.000
 R31  H11  C12  C11  120.47  3.000
 R31  H11  C12  C7   118.79  3.000
 R31  C11  C12  C7   120.73  3.000
 R31  C14  O13  C8   119.03  3.000
 R31  H13  C14  H12  107.52  3.000
 R31  H13  C14  C15  110.34  3.000
 R31  H12  C14  C15  110.65  3.000
 R31  H13  C14  O13  110.38  3.000
 R31  H12  C14  O13  110.14  3.000
 R31  C15  C14  O13  107.83  3.000
 R31  H15  C15  H14  107.76  3.000
 R31  H15  C15  C16  109.79  3.000
 R31  H14  C15  C16  109.57  3.000
 R31  H15  C15  C14  109.61  3.000
 R31  H14  C15  C14  109.47  3.000
 R31  C16  C15  C14  110.60  3.000
 R31  H17  C16  H16  106.59  3.000
 R31  H17  C16  O17  110.56  3.000
 R31  H16  C16  O17  110.67  3.000
 R31  H17  C16  C15  110.02  3.000
 R31  H16  C16  C15  110.00  3.000
 R31  O17  C16  C15  108.99  3.000
 R31  C18  O17  C16  112.57  3.000
 R31  H20  C18  H19  107.81  3.000
 R31  H20  C18  H18  108.37  3.000
 R31  H19  C18  H18  108.33  3.000
 R31  H20  C18  O17  112.03  3.000
 R31  H19  C18  O17  112.16  3.000
 R31  H18  C18  O17  108.02  3.000
 R31  H22  C19  H21  106.54  3.000
 R31  H22  C19  C20  108.98  3.000
 R31  H21  C19  C20  107.85  3.000
 R31  H22  C19  N2   107.47  3.000
 R31  H21  C19  N2   111.50  3.000
 R31  C20  C19  N2   114.21  3.000
 R31  H23  C20  N22  107.59  3.000
 R31  H23  C20  C21  105.97  3.000
 R31  N22  C20  C21  115.05  3.000
 R31  H23  C20  C19  108.46  3.000
 R31  C21  C20  C19  109.31  3.000
 R31  N22  C20  C19  110.19  3.000
 R31  H24  C21  O24  105.49  3.000
 R31  H24  C21  C23  108.11  3.000
 R31  O24  C21  C23  113.02  3.000
 R31  H24  C21  C20  107.50  3.000
 R31  C23  C21  C20  111.13  3.000
 R31  O24  C21  C20  111.22  3.000
 R31  H26  N22  H25  107.59  3.000
 R31  H26  N22  C20  111.40  3.000
 R31  H25  N22  C20  111.71  3.000
 R31  H29  C23  H28  105.59  3.000
 R31  H29  C23  C25  107.54  3.000
 R31  H28  C23  C25  110.12  3.000
 R31  H29  C23  C21  107.06  3.000
 R31  H28  C23  C21  110.60  3.000
 R31  C25  C23  C21  115.37  3.000
 R31  H30  O24  C21  108.01  3.000
 R31  H31  C25  C29  106.12  3.000
 R31  H31  C25  C26  108.14  3.000
 R31  C29  C25  C26  110.68  3.000
 R31  H31  C25  C23  107.01  3.000
 R31  C26  C25  C23  108.62  3.000
 R31  C29  C25  C23  115.93  3.000
 R31  O28  C26  N27  121.94  3.000
 R31  O28  C26  C25  122.39  3.000
 R31  N27  C26  C25  115.68  3.000
 R31  H32  N27  C30  119.48  3.000
 R31  H32  N27  C26  118.06  3.000
 R31  C30  N27  C26  122.23  3.000
 R31  H33  C29  C38  107.19  3.000
 R31  H33  C29  C37  107.48  3.000
 R31  C38  C29  C37  110.08  3.000
 R31  H33  C29  C25  105.74  3.000
 R31  C37  C29  C25  114.66  3.000
 R31  C38  C29  C25  111.26  3.000
 R31  H35  C30  H34  107.03  3.000
 R31  H35  C30  C31  109.71  3.000
 R31  H34  C30  C31  109.64  3.000
 R31  H35  C30  N27  108.98  3.000
 R31  H34  C30  N27  109.69  3.000
 R31  C31  C30  N27  111.68  3.000
 R31  C35  C31  C34  110.57  3.000
 R31  C34  C31  C32  108.96  3.000
 R31  C35  C31  C32  109.07  3.000
 R31  C34  C31  C30  110.63  3.000
 R31  C35  C31  C30  110.28  3.000
 R31  C32  C31  C30  107.25  3.000
 R31  O36  C32  N33  121.97  3.000
 R31  O36  C32  C31  122.44  3.000
 R31  N33  C32  C31  115.59  3.000
 R31  H37  N33  H36  116.97  3.000
 R31  H37  N33  C32  119.98  3.000
 R31  H36  N33  C32  123.04  3.000
 R31  H40  C34  H39  107.91  3.000
 R31  H40  C34  H38  107.68  3.000
 R31  H39  C34  H38  106.47  3.000
 R31  H40  C34  C31  111.27  3.000
 R31  H39  C34  C31  111.73  3.000
 R31  H38  C34  C31  111.54  3.000
 R31  H43  C35  H42  106.23  3.000
 R31  H43  C35  H41  107.55  3.000
 R31  H42  C35  H41  108.00  3.000
 R31  H43  C35  C31  111.23  3.000
 R31  H42  C35  C31  112.32  3.000
 R31  H41  C35  C31  111.25  3.000
 R31  H46  C37  H45  107.10  3.000
 R31  H46  C37  H44  107.55  3.000
 R31  H45  C37  H44  107.62  3.000
 R31  H46  C37  C29  112.58  3.000
 R31  H45  C37  C29  109.72  3.000
 R31  H44  C37  C29  112.04  3.000
 R31  H49  C38  H48  107.17  3.000
 R31  H49  C38  H47  107.73  3.000
 R31  H48  C38  H47  107.44  3.000
 R31  H49  C38  C29  112.13  3.000
 R31  H48  C38  C29  110.28  3.000
 R31  H47  C38  C29  111.86  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
 R31  CONST_01  C10  C9   C8   C7      0.00   0.0  0
 R31  CONST_02  C10  C11  C12  C7      0.00   0.0  0
 R31  CONST_03  C11  C10  C9   C8      0.00   0.0  0
 R31  CONST_04  C11  C12  C7   C8      0.00   0.0  0
 R31  CONST_05  C12  C11  C10  C9      0.00   0.0  0
 R31  CONST_06  C12  C7   C8   C9      0.00   0.0  0
 R31  CONST_07  C9   C8   C7   N5    180.00   0.0  0
 R31  CONST_08  C11  C12  C7   N5    180.00   0.0  0
 R31  CONST_09  C7   N5   C6   C1    180.00   0.0  0
 R31  CONST_10  C4   N5   C6   C1      0.00   0.0  0
 R31  CONST_11  O13  C8   C7   N5      0.00   0.0  0
 R31  CONST_12  O13  C8   C9   C10   180.00   0.0  0
 R31  CONST_13  O13  C8   C7   C12   180.00   0.0  0
 R31  CONST_14  O39  C6   N5   C4    180.00   0.0  0
 R31  CONST_15  O39  C6   N5   C7      0.00   0.0  0
 R31  CONST_16  H11  C12  C7   N5      0.00   0.0  0
 R31  CONST_17  H8   C9   C8   C7    180.00   0.0  0
 R31  CONST_18  H10  C11  C12  C7    180.00   0.0  0
 R31  CONST_19  H9   C10  C9   C8    180.00   0.0  0
 R31  CONST_20  C30  N27  C26  C25   180.00   0.0  0
 R31  CONST_21  C30  N27  C26  O28     0.00   0.0  0
 R31  CONST_22  H32  N27  C26  C25     0.00   0.0  0
 R31  CONST_23  H36  N33  C32  C31     0.00   0.0  0
 R31  CONST_24  H37  N33  C32  C31   180.00   0.0  0
 R31  Var_01    C4   C3   N2   C1     65.71  30.0  1
 R31  Var_02    N5   C4   C3   N2    -53.69  30.0  1
 R31  Var_03    N5   C6   C1   N2     15.15  30.0  1
 R31  Var_04    C7   N5   C4   C3   -167.15  30.0  1
 R31  Var_05    C6   C1   N2   C3    -45.99  30.0  1
 R31  Var_06    C8   C7   N5   C4    -94.42  30.0  3
 R31  Var_07    C20  C19  N2   C1    -59.66  30.0  3
 R31  Var_08    C15  C14  O13  C8    178.44  30.0  1
 R31  Var_09    C16  C15  C14  O13   179.09  30.0  3
 R31  Var_10    O17  C16  C15  C14   178.75  30.0  1
 R31  Var_11    C31  C30  N27  C26   176.71  30.0  3
 R31  Var_12    C32  C31  C30  N27  -178.26  30.0  3
 R31  Var_13    N33  C32  C31  C30  -179.20  30.0  3
 R31  Var_14    H18  C18  O17  C16   179.25  30.0  3
 R31  Var_15    H47  C38  C29  C25    51.18  30.0  3
 R31  Var_16    H44  C37  C29  C25    64.65  30.0  3
 R31  Var_17    H41  C35  C31  C30    60.42  30.0  3
 R31  Var_18    H38  C34  C31  C30    63.68  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
 R31  chir_01  C20  C19  N22  C21  positiv
 R31  chir_02  C21  O24  C20  C23  positiv
 R31  chir_03  C25  C23  C29  C26  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
 R31  plan-1  N5   0.020
 R31  plan-1  C7   0.020
 R31  plan-1  C8   0.020
 R31  plan-1  C9   0.020
 R31  plan-1  C10  0.020
 R31  plan-1  C11  0.020
 R31  plan-1  C12  0.020
 R31  plan-1  O13  0.020
 R31  plan-1  H8   0.020
 R31  plan-1  H9   0.020
 R31  plan-1  H10  0.020
 R31  plan-1  H11  0.020
 R31  plan-2  C31  0.020
 R31  plan-2  C32  0.020
 R31  plan-2  N33  0.020
 R31  plan-2  O36  0.020
 R31  plan-2  H36  0.020
 R31  plan-2  H37  0.020
 R31  plan-3  C25  0.020
 R31  plan-3  C26  0.020
 R31  plan-3  N27  0.020
 R31  plan-3  O28  0.020
 R31  plan-3  C30  0.020
 R31  plan-3  H32  0.020
 R31  plan-4  C1   0.020
 R31  plan-4  C4   0.020
 R31  plan-4  N5   0.020
 R31  plan-4  C6   0.020
 R31  plan-4  C7   0.020
 R31  plan-4  O39  0.020

