# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 19:19:37 2020
#   Inital geometry file: a 195 line input string
#   Ligand name: 2-cyclohexyl-7-methoxy-N-[1-(propan-2-yl)piperidin-4-yl]-8-[3-(pyrrolidin-1-yl)propoxy]-3H-1,4-benzodiazepin-5-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2C(=NCC(=Nc2cc1OCCCN3CCCC3)C4CCCCC4)NC5CCN(CC5)C(C)C
#
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
 JDG  JDG  2-cyclohexyl-7-methoxy-N-[1-(propan-2-yl)piperidin-4-yl]-8-[3-(pyrrolidin-1-yl)propoxy]-3H-1,4-benzodiazepin-5-amine  ligand  87  38  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_JDG
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
 JDG  C10  C  CH2   0  -0.274    9.4693  -0.0804   0.0114
 JDG  C13  C  CH2   0  -0.282    8.6718  -2.0042  -0.9587
 JDG  C15  C  CR6   0   0.208    0.5364   0.6857   0.1057
 JDG  C17  C  C     0   0.458   -1.8790   0.0320   0.3290
 JDG  C20  C  CH2   0  -0.464   -4.7806  -1.2952  -1.5442
 JDG  C21  C  CH2   0  -0.285   -6.2960  -1.1565  -1.5261
 JDG  C24  C  CH3   0  -0.694   -8.9481  -2.1986  -1.6108
 JDG  C26  C  CH2   0  -0.292   -6.3221  -1.0401   0.8497
 JDG  C01  C  CH3   0  -0.439    0.7783  -4.3397   0.1907
 JDG  C03  C  CR6   0   0.315    1.2687  -2.0265   0.1128
 JDG  C04  C  CR6   0   0.333    2.2605  -1.0224   0.0075
 JDG  C06  C  CH2   0  -0.172    4.5824  -0.5203  -0.1039
 JDG  C07  C  CH2   0  -0.484    5.8893  -1.2829  -0.0421
 JDG  C08  C  CH2   0  -0.260    7.0753  -0.3348  -0.1622
 JDG  C11  C  CH2   0  -0.468   10.6931  -0.9941  -0.0735
 JDG  C12  C  CH2   0  -0.462   10.1509  -2.2951  -0.7033
 JDG  C14  C  CR16  0  -0.454    1.8811   0.3019  -0.0236
 JDG  C16  C  CR6   0  -0.027   -0.4425  -0.3039   0.2206
 JDG  C19  C  CH1   0  -0.030   -4.1581  -0.6180  -0.3357
 JDG  C25  C  CH3   0  -0.673   -8.9169  -2.4902   0.8458
 JDG  C27  C  CH2   0  -0.430   -4.8100  -1.1795   0.9204
 JDG  C29  C  CH2   0  -0.418   -1.4036   1.8076   1.7484
 JDG  C30  C  C     0   0.263   -0.5957   2.6053   0.7547
 JDG  C31  C  CH1   0  -0.330   -0.8836   4.0708   0.6267
 JDG  C32  C  CH2   0  -0.423   -2.3435   4.3049   0.2052
 JDG  C33  C  CH2   0  -0.431   -2.6677   5.7950   0.1745
 JDG  C34  C  CH2   0  -0.428   -1.7107   6.5583  -0.7345
 JDG  C35  C  CH2   0  -0.435   -0.2592   6.3073  -0.3396
 JDG  C36  C  CH2   0  -0.412    0.0640   4.8162  -0.3061
 JDG  C38  C  CR16  0  -0.456   -0.0542  -1.6550   0.1999
 JDG  N09  N  NT    0  -0.428    8.3429  -0.9979   0.0369
 JDG  N22  N  NT    0  -0.419   -6.8810  -1.7125  -0.3152
 JDG  N28  N  N     0  -0.431   -2.3529   1.0041   1.0205
 JDG  N37  N  N     0  -0.422    0.2852   2.0518   0.0206
 JDG  O02  O  O2    0  -0.463    1.7242  -3.2923   0.1238
 JDG  O05  O  O2    0  -0.465    3.5239  -1.4655  -0.0578
 JDG  H1   H  HCH2  0   0.231    9.4692   0.5623   0.8945
 JDG  H2   H  HCH2  0   0.189    9.4282   0.5790  -0.8722
 JDG  H3   H  HCH2  0   0.189    8.5264  -1.6205  -1.9839
 JDG  H4   H  HCH2  0   0.234    8.0440  -2.8910  -0.8565
 JDG  H5   H  HCH2  0   0.224   -4.5153  -2.3579  -1.5504
 JDG  H6   H  HCH2  0   0.241   -4.3972  -0.8584  -2.4700
 JDG  H7   H  HCH2  0   0.184   -6.5616  -0.0908  -1.6522
 JDG  H8   H  HCH2  0   0.248   -6.6862  -1.6797  -2.3973
 JDG  H9   H  HCH3  0   0.222   -8.5449  -3.1842  -1.8536
 JDG  H10  H  HCH3  0   0.236  -10.0277  -2.2983  -1.4969
 JDG  H11  H  HCH3  0   0.236   -8.7778  -1.5399  -2.4612
 JDG  H12  H  HCH2  0   0.241   -6.7475  -1.4619   1.7589
 JDG  H13  H  HCH2  0   0.184   -6.5884   0.0334   0.8523
 JDG  H14  H  HCH3  0   0.262    1.3436  -5.2680   0.1670
 JDG  H15  H  HCH3  0   0.229    0.1962  -4.3080   1.1156
 JDG  H16  H  HCH3  0   0.228    0.0914  -4.3248  -0.6598
 JDG  H17  H  HCH2  0   0.226    4.5061   0.1765   0.7387
 JDG  H18  H  HCH2  0   0.225    4.5253   0.0694  -1.0266
 JDG  H19  H  HCH2  0   0.236    5.9545  -1.8283   0.9032
 JDG  H20  H  HCH2  0   0.242    5.9100  -2.0206  -0.8479
 JDG  H21  H  HCH2  0   0.188    7.0394   0.1736  -1.1432
 JDG  H22  H  HCH2  0   0.230    6.9843   0.4504   0.5951
 JDG  H23  H  HCH2  0   0.233   11.4839  -0.5396  -0.6695
 JDG  H24  H  HCH2  0   0.234   11.1070  -1.1858   0.9169
 JDG  H25  H  HCH2  0   0.233   10.2625  -3.1321  -0.0134
 JDG  H26  H  HCH2  0   0.233   10.6670  -2.5663  -1.6238
 JDG  H27  H  HCR6  0   0.281    2.6107   1.0921  -0.1372
 JDG  H28  H  HCH1  0   0.219   -4.3791   0.4552  -0.3872
 JDG  H29  H  HCH1  0   0.184   -8.6894  -0.6249  -0.1877
 JDG  H30  H  HCH3  0   0.218   -8.6176  -3.5363   0.7536
 JDG  H31  H  HCH3  0   0.233   -8.6065  -2.1360   1.8273
 JDG  H32  H  HCH3  0   0.228  -10.0064  -2.4496   0.8241
 JDG  H33  H  HCH2  0   0.237   -4.4395  -0.6595   1.8055
 JDG  H34  H  HCH2  0   0.213   -4.5421  -2.2354   1.0239
 JDG  H35  H  HCH2  0   0.248   -0.7165   1.2118   2.3668
 JDG  H36  H  HCH2  0   0.247   -1.9420   2.4755   2.4220
 JDG  H38  H  HCH1  0   0.244   -0.7736   4.4858   1.6402
 JDG  H39  H  HCH2  0   0.220   -2.5008   3.8724  -0.7887
 JDG  H40  H  HCH2  0   0.241   -3.0288   3.7864   0.8791
 JDG  H41  H  HCH2  0   0.229   -3.7002   5.9421  -0.1512
 JDG  H42  H  HCH2  0   0.211   -2.6032   6.1962   1.1918
 JDG  H43  H  HCH2  0   0.209   -1.8635   6.2347  -1.7700
 JDG  H44  H  HCH2  0   0.226   -1.9325   7.6280  -0.7080
 JDG  H45  H  HCH2  0   0.227    0.4143   6.8150  -1.0342
 JDG  H46  H  HCH2  0   0.209   -0.0699   6.7431   0.6476
 JDG  H47  H  HCH2  0   0.228    1.0994   4.6600   0.0047
 JDG  H48  H  HCH2  0   0.211   -0.0205   4.4014  -1.3154
 JDG  H49  H  HCR6  0   0.286   -0.8225  -2.4099   0.2952
 JDG  H37  H  HNH1  0   0.390   -2.3303  -1.3464  -1.0877
 JDG  N18  N  NH1   0  -0.675   -2.7230  -0.7996  -0.3393
 JDG  C23  C  CH1   0  -0.043   -8.3474  -1.6692  -0.3100

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
 JDG  C24  C23  single    1.527  0.020  1.527
 JDG  C11  C10  single    1.530  0.020  1.530
 JDG  C11  C12  single    1.544  0.020  1.544
 JDG  C23  N22  single    1.467  0.020  1.467
 JDG  C23  C25  single    1.528  0.020  1.528
 JDG  C10  N09  single    1.453  0.020  1.453
 JDG  N22  C26  single    1.456  0.020  1.456
 JDG  N22  C21  single    1.455  0.020  1.455
 JDG  C01  O02  single    1.413  0.020  1.413
 JDG  C12  C13  single    1.529  0.020  1.529
 JDG  C26  C27  single    1.520  0.020  1.520
 JDG  C21  C20  single    1.522  0.020  1.522
 JDG  C27  C19  single    1.523  0.020  1.523
 JDG  C20  C19  single    1.519  0.020  1.519
 JDG  O02  C03  single    1.345  0.020  1.345
 JDG  N09  C13  single    1.453  0.020  1.453
 JDG  N09  C08  single    1.444  0.020  1.444
 JDG  C19  N18  single    1.447  0.020  1.447
 JDG  C08  C07  single    1.523  0.020  1.523
 JDG  N18  C17  single    1.360  0.020  1.360
 JDG  C03  C38  aromatic  1.377  0.020  1.377
 JDG  C03  C04  aromatic  1.415  0.020  1.415
 JDG  C38  C16  aromatic  1.406  0.020  1.406
 JDG  O05  C04  single    1.340  0.020  1.340
 JDG  O05  C06  single    1.420  0.020  1.420
 JDG  C04  C14  aromatic  1.378  0.020  1.378
 JDG  C17  C16  single    1.479  0.020  1.479
 JDG  C17  N28  double    1.284  0.020  1.284
 JDG  C16  C15  aromatic  1.397  0.020  1.397
 JDG  C07  C06  single    1.514  0.020  1.514
 JDG  C14  C15  aromatic  1.404  0.020  1.404
 JDG  C15  N37  single    1.392  0.020  1.392
 JDG  N28  C29  single    1.441  0.020  1.441
 JDG  C29  C30  single    1.509  0.020  1.509
 JDG  N37  C30  double    1.273  0.020  1.273
 JDG  C30  C31  single    1.499  0.020  1.499
 JDG  C32  C31  single    1.537  0.020  1.537
 JDG  C32  C33  single    1.525  0.020  1.525
 JDG  C31  C36  single    1.524  0.020  1.524
 JDG  C33  C34  single    1.525  0.020  1.525
 JDG  C36  C35  single    1.526  0.020  1.526
 JDG  C34  C35  single    1.525  0.020  1.525
 JDG  C10  H1   single    0.970  0.020  1.090
 JDG  C10  H2   single    0.970  0.020  1.090
 JDG  C13  H3   single    0.970  0.020  1.090
 JDG  C13  H4   single    0.970  0.020  1.090
 JDG  C20  H5   single    0.970  0.020  1.090
 JDG  C20  H6   single    0.970  0.020  1.090
 JDG  C21  H7   single    0.970  0.020  1.090
 JDG  C21  H8   single    0.970  0.020  1.090
 JDG  C24  H9   single    0.970  0.020  1.090
 JDG  C24  H10  single    0.970  0.020  1.090
 JDG  C24  H11  single    0.970  0.020  1.090
 JDG  C26  H12  single    0.970  0.020  1.090
 JDG  C26  H13  single    0.970  0.020  1.090
 JDG  C01  H14  single    0.970  0.020  1.090
 JDG  C01  H15  single    0.970  0.020  1.090
 JDG  C01  H16  single    0.970  0.020  1.090
 JDG  C06  H17  single    0.970  0.020  1.090
 JDG  C06  H18  single    0.970  0.020  1.090
 JDG  C07  H19  single    0.970  0.020  1.090
 JDG  C07  H20  single    0.970  0.020  1.090
 JDG  C08  H21  single    0.970  0.020  1.090
 JDG  C08  H22  single    0.970  0.020  1.090
 JDG  C11  H23  single    0.970  0.020  1.090
 JDG  C11  H24  single    0.970  0.020  1.090
 JDG  C12  H25  single    0.970  0.020  1.090
 JDG  C12  H26  single    0.970  0.020  1.090
 JDG  C14  H27  single    0.930  0.020  1.080
 JDG  C19  H28  single    0.970  0.020  1.090
 JDG  C23  H29  single    0.970  0.020  1.090
 JDG  C25  H30  single    0.970  0.020  1.090
 JDG  C25  H31  single    0.970  0.020  1.090
 JDG  C25  H32  single    0.970  0.020  1.090
 JDG  C27  H33  single    0.970  0.020  1.090
 JDG  C27  H34  single    0.970  0.020  1.090
 JDG  C29  H35  single    0.970  0.020  1.090
 JDG  C29  H36  single    0.970  0.020  1.090
 JDG  C31  H38  single    0.970  0.020  1.090
 JDG  C32  H39  single    0.970  0.020  1.090
 JDG  C32  H40  single    0.970  0.020  1.090
 JDG  C33  H41  single    0.970  0.020  1.090
 JDG  C33  H42  single    0.970  0.020  1.090
 JDG  C34  H43  single    0.970  0.020  1.090
 JDG  C34  H44  single    0.970  0.020  1.090
 JDG  C35  H45  single    0.970  0.020  1.090
 JDG  C35  H46  single    0.970  0.020  1.090
 JDG  C36  H47  single    0.970  0.020  1.090
 JDG  C36  H48  single    0.970  0.020  1.090
 JDG  C38  H49  single    0.930  0.020  1.080
 JDG  N18  H37  single    0.890  0.020  1.040

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
 JDG  H2   C10  H1   107.21  3.000
 JDG  H2   C10  N09  111.26  3.000
 JDG  H1   C10  N09  110.94  3.000
 JDG  H2   C10  C11  110.02  3.000
 JDG  H1   C10  C11  113.36  3.000
 JDG  N09  C10  C11  104.13  3.000
 JDG  H4   C13  H3   107.07  3.000
 JDG  H4   C13  N09  111.62  3.000
 JDG  H3   C13  N09  111.45  3.000
 JDG  H4   C13  C12  112.72  3.000
 JDG  H3   C13  C12  110.40  3.000
 JDG  N09  C13  C12  103.66  3.000
 JDG  N37  C15  C16  125.03  3.000
 JDG  N37  C15  C14  115.82  3.000
 JDG  C16  C15  C14  119.01  3.000
 JDG  N28  C17  N18  119.91  3.000
 JDG  N28  C17  C16  124.75  3.000
 JDG  N18  C17  C16  115.32  3.000
 JDG  H6   C20  H5   107.33  3.000
 JDG  H6   C20  C19  110.61  3.000
 JDG  H5   C20  C19  109.74  3.000
 JDG  H6   C20  C21  108.84  3.000
 JDG  H5   C20  C21  109.25  3.000
 JDG  C19  C20  C21  110.98  3.000
 JDG  H8   C21  H7   106.61  3.000
 JDG  H8   C21  N22  109.77  3.000
 JDG  H7   C21  N22  111.51  3.000
 JDG  H8   C21  C20  107.67  3.000
 JDG  H7   C21  C20  109.01  3.000
 JDG  N22  C21  C20  112.05  3.000
 JDG  H11  C24  H10  106.96  3.000
 JDG  H11  C24  H9   108.33  3.000
 JDG  H10  C24  H9   107.84  3.000
 JDG  H11  C24  C23  113.19  3.000
 JDG  H10  C24  C23  109.40  3.000
 JDG  H9   C24  C23  110.91  3.000
 JDG  H13  C26  H12  106.26  3.000
 JDG  H13  C26  N22  110.95  3.000
 JDG  H12  C26  N22  109.82  3.000
 JDG  H13  C26  C27  109.17  3.000
 JDG  H12  C26  C27  108.31  3.000
 JDG  N22  C26  C27  112.12  3.000
 JDG  H16  C01  H15  108.86  3.000
 JDG  H16  C01  H14  108.74  3.000
 JDG  H15  C01  H14  108.66  3.000
 JDG  H16  C01  O02  111.94  3.000
 JDG  H15  C01  O02  112.03  3.000
 JDG  H14  C01  O02  106.49  3.000
 JDG  O02  C03  C38  125.36  3.000
 JDG  C38  C03  C04  119.12  3.000
 JDG  O02  C03  C04  115.52  3.000
 JDG  O05  C04  C14  125.18  3.000
 JDG  C14  C04  C03  119.38  3.000
 JDG  O05  C04  C03  115.45  3.000
 JDG  H18  C06  H17  107.54  3.000
 JDG  H18  C06  O05  110.28  3.000
 JDG  H17  C06  O05  110.27  3.000
 JDG  H18  C06  C07  110.49  3.000
 JDG  H17  C06  C07  110.42  3.000
 JDG  O05  C06  C07  107.86  3.000
 JDG  H20  C07  H19  107.44  3.000
 JDG  H20  C07  C08  110.32  3.000
 JDG  H19  C07  C08  109.41  3.000
 JDG  H20  C07  C06  109.04  3.000
 JDG  H19  C07  C06  109.75  3.000
 JDG  C08  C07  C06  110.81  3.000
 JDG  H22  C08  H21  106.34  3.000
 JDG  H22  C08  N09  107.87  3.000
 JDG  H21  C08  N09  111.22  3.000
 JDG  H22  C08  C07  109.10  3.000
 JDG  H21  C08  C07  109.33  3.000
 JDG  N09  C08  C07  112.75  3.000
 JDG  H24  C11  H23  107.14  3.000
 JDG  H24  C11  C12  110.84  3.000
 JDG  H23  C11  C12  112.54  3.000
 JDG  H24  C11  C10  110.99  3.000
 JDG  H23  C11  C10  111.22  3.000
 JDG  C12  C11  C10  104.18  3.000
 JDG  H26  C12  H25  107.15  3.000
 JDG  H26  C12  C11  112.83  3.000
 JDG  H25  C12  C11  110.66  3.000
 JDG  H26  C12  C13  111.38  3.000
 JDG  H25  C12  C13  110.53  3.000
 JDG  C11  C12  C13  104.34  3.000
 JDG  H27  C14  C04  121.25  3.000
 JDG  H27  C14  C15  117.13  3.000
 JDG  C04  C14  C15  121.62  3.000
 JDG  C38  C16  C17  119.18  3.000
 JDG  C17  C16  C15  121.72  3.000
 JDG  C38  C16  C15  119.08  3.000
 JDG  H28  C19  N18  108.82  3.000
 JDG  H28  C19  C27  108.26  3.000
 JDG  N18  C19  C27  112.37  3.000
 JDG  H28  C19  C20  108.44  3.000
 JDG  N18  C19  C20  110.41  3.000
 JDG  C27  C19  C20  108.46  3.000
 JDG  H32  C25  H31  106.90  3.000
 JDG  H32  C25  H30  107.93  3.000
 JDG  H31  C25  H30  108.04  3.000
 JDG  H32  C25  C23  109.72  3.000
 JDG  H31  C25  C23  113.63  3.000
 JDG  H30  C25  C23  110.41  3.000
 JDG  H34  C27  H33  107.46  3.000
 JDG  H34  C27  C19  109.21  3.000
 JDG  H33  C27  C19  110.36  3.000
 JDG  H34  C27  C26  109.66  3.000
 JDG  H33  C27  C26  109.38  3.000
 JDG  C19  C27  C26  110.71  3.000
 JDG  H36  C29  H35  107.03  3.000
 JDG  H36  C29  N28  109.16  3.000
 JDG  H35  C29  N28  113.18  3.000
 JDG  H36  C29  C30  110.32  3.000
 JDG  H35  C29  C30  108.80  3.000
 JDG  N28  C29  C30  108.35  3.000
 JDG  N37  C30  C31  120.57  3.000
 JDG  C31  C30  C29  118.05  3.000
 JDG  N37  C30  C29  121.35  3.000
 JDG  H38  C31  C36  108.48  3.000
 JDG  H38  C31  C32  106.85  3.000
 JDG  C36  C31  C32  110.37  3.000
 JDG  H38  C31  C30  105.71  3.000
 JDG  C36  C31  C30  114.26  3.000
 JDG  C32  C31  C30  110.77  3.000
 JDG  H40  C32  H39  106.40  3.000
 JDG  H40  C32  C33  110.05  3.000
 JDG  H39  C32  C33  109.70  3.000
 JDG  H40  C32  C31  110.76  3.000
 JDG  H39  C32  C31  108.96  3.000
 JDG  C33  C32  C31  110.86  3.000
 JDG  H42  C33  H41  106.45  3.000
 JDG  H42  C33  C34  109.47  3.000
 JDG  H41  C33  C34  110.36  3.000
 JDG  H42  C33  C32  109.07  3.000
 JDG  H41  C33  C32  109.78  3.000
 JDG  C34  C33  C32  111.57  3.000
 JDG  H44  C34  H43  106.48  3.000
 JDG  H44  C34  C35  110.37  3.000
 JDG  H43  C34  C35  109.20  3.000
 JDG  H44  C34  C33  110.38  3.000
 JDG  H43  C34  C33  109.15  3.000
 JDG  C35  C34  C33  111.14  3.000
 JDG  H46  C35  H45  106.34  3.000
 JDG  H46  C35  C36  109.41  3.000
 JDG  H45  C35  C36  109.72  3.000
 JDG  H46  C35  C34  109.41  3.000
 JDG  H45  C35  C34  110.22  3.000
 JDG  C36  C35  C34  111.60  3.000
 JDG  H48  C36  H47  106.34  3.000
 JDG  H48  C36  C35  109.49  3.000
 JDG  H47  C36  C35  110.29  3.000
 JDG  H48  C36  C31  109.33  3.000
 JDG  H47  C36  C31  110.20  3.000
 JDG  C35  C36  C31  111.07  3.000
 JDG  H49  C38  C16  118.25  3.000
 JDG  H49  C38  C03  119.99  3.000
 JDG  C16  C38  C03  121.71  3.000
 JDG  C08  N09  C13  114.96  3.000
 JDG  C08  N09  C10  112.84  3.000
 JDG  C13  N09  C10  104.47  3.000
 JDG  C23  N22  C26  111.54  3.000
 JDG  C26  N22  C21  109.57  3.000
 JDG  C23  N22  C21  113.17  3.000
 JDG  C29  N28  C17  116.82  3.000
 JDG  C30  N37  C15  121.09  3.000
 JDG  C03  O02  C01  118.11  3.000
 JDG  C06  O05  C04  118.96  3.000
 JDG  H37  N18  C19  117.20  3.000
 JDG  H37  N18  C17  117.08  3.000
 JDG  C19  N18  C17  122.52  3.000
 JDG  H29  C23  N22  109.72  3.000
 JDG  H29  C23  C25  107.97  3.000
 JDG  N22  C23  C25  111.06  3.000
 JDG  H29  C23  C24  107.46  3.000
 JDG  C25  C23  C24  108.14  3.000
 JDG  N22  C23  C24  112.33  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
 JDG  CONST_01  C03  C04  C14  C15     0.00   0.0  0
 JDG  CONST_02  C16  C38  C03  C04     0.00   0.0  0
 JDG  CONST_03  C38  C03  C04  C14     0.00   0.0  0
 JDG  CONST_04  O05  C04  C14  C15   180.00   0.0  0
 JDG  CONST_05  O02  C03  C04  C14   180.00   0.0  0
 JDG  CONST_06  O02  C03  C38  C16   180.00   0.0  0
 JDG  CONST_07  O05  C04  C03  C38   180.00   0.0  0
 JDG  CONST_08  H27  C14  C04  C03   180.00   0.0  0
 JDG  CONST_09  H49  C38  C03  C04   180.00   0.0  0
 JDG  Var_01    C13  C12  C11  C10     1.41  30.0  1
 JDG  Var_02    C12  C13  N09  C10    43.20  30.0  1
 JDG  Var_03    C11  C10  N09  C13   -42.38  30.0  1
 JDG  Var_04    C26  N22  C21  C20    58.51  30.0  1
 JDG  Var_05    C27  C26  N22  C21   -58.80  30.0  1
 JDG  Var_06    N09  C13  C12  C11   -26.57  30.0  1
 JDG  Var_07    N09  C10  C11  C12    24.27  30.0  1
 JDG  Var_08    N22  C26  C27  C19    58.06  30.0  1
 JDG  Var_09    N22  C21  C20  C19   -57.78  30.0  1
 JDG  Var_10    C34  C33  C32  C31    55.90  30.0  1
 JDG  Var_11    C34  C35  C36  C31   -56.00  30.0  1
 JDG  Var_12    C35  C34  C33  C32   -54.73  30.0  1
 JDG  Var_13    C36  C35  C34  C33    54.63  30.0  1
 JDG  Var_14    C07  C08  N09  C10  -176.14  30.0  3
 JDG  Var_15    C24  C23  N22  C21    48.14  30.0  1
 JDG  Var_16    C38  C03  O02  C01     1.96  30.0  2
 JDG  Var_17    C14  C04  O05  C06     2.98  30.0  2
 JDG  Var_18    C07  C06  O05  C04   174.78  30.0  3
 JDG  Var_19    N09  C08  C07  C06   173.68  30.0  1
 JDG  Var_20    H14  C01  O02  C03   178.81  30.0  3
 JDG  Var_21    H9   C24  C23  N22    52.00  30.0  3
 JDG  Var_22    H30  C25  C23  N22   -60.71  30.0  3
 JDG  Var_23    O05  C06  C07  C08   176.97  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
 JDG  chir_01  C19  C27  C20  N18  positiv
 JDG  chir_02  C31  C30  C32  C36  positiv

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
 JDG  plan-1  C17  0.020
 JDG  plan-1  C16  0.020
 JDG  plan-1  C19  0.020
 JDG  plan-1  C29  0.020
 JDG  plan-1  N28  0.020
 JDG  plan-1  H37  0.020
 JDG  plan-1  N18  0.020
 JDG  plan-2  C15  0.020
 JDG  plan-2  C17  0.020
 JDG  plan-2  C03  0.020
 JDG  plan-2  C04  0.020
 JDG  plan-2  C14  0.020
 JDG  plan-2  C16  0.020
 JDG  plan-2  C38  0.020
 JDG  plan-2  N37  0.020
 JDG  plan-2  O02  0.020
 JDG  plan-2  O05  0.020
 JDG  plan-2  H27  0.020
 JDG  plan-2  H49  0.020

