# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 24 01:12:24 2021
#   Inital geometry file: a 192 line input string
#   Ligand name: 4-[(4,4-dimethylpiperidin-1-yl)methyl]-2-oxidanyl-~{N}-[[(3~{R})-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-yl]methyl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)CCN(CC1)Cc2ccc(c(O)c2)C(=O)NC[C@]3(O)CCCN(C3)c4cc(NCc5ccccc5)ncn4
#
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
 R72  R72  4-[(4,4-dimethylpiperidin-1-yl)methyl]-2-oxidanyl-~{N}-[[(3~{R})-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-yl]methyl]benzamide  ligand  83  41  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_R72
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
 R72  C18  C  CT    0   0.226  -43.8220  35.9700  25.1719
 R72  C14  C  CR6   0  -0.179  -44.8536  31.4885  24.3217
 R72  C11  C  CR16  0  -0.371  -43.7143  29.4057  23.8690
 R72  C17  C  CH2   0  -0.314  -43.9026  34.7134  26.0572
 R72  C10  C  CR16  0  -0.260  -45.7200  31.2014  23.2663
 R72  C15  C  C     0   0.502  -45.0656  32.7611  25.0722
 R72  C19  C  CH2   0  -0.442  -45.0407  36.1183  24.2598
 R72  C22  C  CH2   0  -0.379  -42.5646  35.9289  24.2946
 R72  C20  C  CH2   0  -0.431  -44.8939  37.2962  23.2975
 R72  C24  C  CR6   0   0.566  -41.7892  38.2085  23.8899
 R72  C26  C  CR16  0   0.071  -40.5019  39.1683  25.5017
 R72  C02  C  CT    0  -0.105  -42.9754  24.1261  23.3762
 R72  C03  C  CH3   0  -0.639  -42.0688  23.2918  24.2783
 R72  C04  C  CH2   0  -0.402  -42.1159  24.9818  22.4371
 R72  C05  C  CH2   0  -0.285  -42.9277  26.0052  21.6597
 R72  C08  C  CR6   0   0.090  -44.5512  29.1559  22.7940
 R72  C09  C  CR16  0  -0.323  -45.5737  30.0596  22.5042
 R72  C12  C  CR6   0   0.359  -43.8556  30.5581  24.6388
 R72  C21  C  CH2   0  -0.337  -43.5788  37.2079  22.5283
 R72  C28  C  CR6   0   0.570  -40.8696  40.3983  23.6515
 R72  C30  C  CH2   0  -0.394  -39.9980  42.7043  23.4689
 R72  C31  C  CR6   0   0.120  -40.9338  43.6040  24.2404
 R72  C32  C  CR16  0  -0.290  -41.0816  43.4787  25.6196
 R72  C33  C  CR16  0  -0.243  -41.9723  44.2897  26.3111
 R72  C34  C  CR16  0  -0.267  -42.7278  45.2367  25.6316
 R72  C35  C  CR16  0  -0.243  -42.5843  45.3717  24.2566
 R72  C36  C  CR16  0  -0.304  -41.6923  44.5598  23.5688
 R72  C37  C  CR16  0  -0.500  -41.6441  39.3617  23.1213
 R72  C40  C  CH2   0  -0.287  -44.5692  26.1113  23.4126
 R72  C41  C  CH2   0  -0.401  -43.8155  25.0794  24.2360
 R72  N06  N  NT    0  -0.416  -43.6610  26.8668  22.5685
 R72  N16  N  NH1   0  -0.659  -43.9361  33.4570  25.3412
 R72  N23  N  NT    0  -0.477  -42.4652  37.1086  23.4582
 R72  N25  N  N     0  -0.536  -41.2112  38.1291  25.1081
 R72  N27  N  N     0  -0.487  -40.2900  40.2976  24.8597
 R72  N29  N  NH1   0  -0.659  -40.6500  41.5236  22.9429
 R72  O13  O  OH1   0  -0.620  -43.0061  30.6874  25.6779
 R72  O38  O  OH1   0  -0.690  -43.7816  37.0837  26.0428
 R72  O39  O  O     0  -0.469  -46.1788  33.1327  25.4051
 R72  H1   H  HCR6  0   0.259  -42.9431  28.6872  24.1185
 R72  H2   H  HCH2  0   0.263  -44.7893  34.7780  26.6872
 R72  H3   H  HCH2  0   0.260  -43.0322  34.6995  26.7183
 R72  H4   H  HCR6  0   0.262  -46.5113  31.9031  23.0342
 R72  H5   H  HCH2  0   0.242  -45.9475  36.2176  24.8616
 R72  H6   H  HCH2  0   0.228  -45.1524  35.2012  23.6749
 R72  H7   H  HCH2  0   0.256  -42.6120  35.0619  23.6287
 R72  H8   H  HCH2  0   0.278  -41.6643  35.8214  24.8989
 R72  H9   H  HCH2  0   0.229  -44.9276  38.2429  23.8425
 R72  H10  H  HCH2  0   0.241  -45.7271  37.3050  22.5918
 R72  H11  H  HCR6  0   0.249  -40.0456  39.0840  26.4836
 R72  H12  H  HCH3  0   0.223  -44.4806  22.5666  23.2456
 R72  H13  H  HCH3  0   0.227  -44.5544  23.7012  21.9043
 R72  H14  H  HCH3  0   0.223  -43.2702  22.5032  21.9638
 R72  H15  H  HCH3  0   0.221  -42.6544  22.6740  24.9635
 R72  H16  H  HCH3  0   0.221  -41.4338  22.6243  23.6906
 R72  H17  H  HCH3  0   0.220  -41.4164  23.9291  24.8791
 R72  H18  H  HCH2  0   0.223  -41.5705  24.3407  21.7381
 R72  H19  H  HCH2  0   0.217  -41.3668  25.5169  23.0306
 R72  H20  H  HCH2  0   0.235  -42.2516  26.6248  21.0651
 R72  H21  H  HCH2  0   0.189  -43.5960  25.4985  20.9425
 R72  H22  H  HCH2  0   0.258  -43.6913  28.2914  21.0713
 R72  H23  H  HCH2  0   0.215  -45.2802  27.6604  21.4432
 R72  H24  H  HCR6  0   0.248  -46.2513  29.8712  21.6806
 R72  H25  H  HCH2  0   0.246  -43.5716  36.3145  21.8975
 R72  H26  H  HCH2  0   0.268  -43.4546  38.0586  21.8637
 R72  H27  H  HCH2  0   0.269  -39.5848  43.2467  22.6180
 R72  H28  H  HCH2  0   0.264  -39.1592  42.3974  24.0914
 R72  H29  H  HCR6  0   0.251  -40.5002  42.7377  26.1530
 R72  H30  H  HCR6  0   0.254  -42.0757  44.1827  27.3836
 R72  H31  H  HCR6  0   0.255  -43.4205  45.8689  26.1720
 R72  H32  H  HCR6  0   0.254  -43.1618  46.1129  23.7191
 R72  H33  H  HCR6  0   0.250  -41.5790  44.6776  22.4968
 R72  H34  H  HCR6  0   0.271  -42.0790  39.4679  22.1377
 R72  H35  H  HCH2  0   0.238  -45.0833  26.8038  24.0837
 R72  H36  H  HCH2  0   0.195  -45.3561  25.6246  22.8100
 R72  H37  H  HCH2  0   0.223  -44.5236  24.5120  24.8480
 R72  H38  H  HCH2  0   0.218  -43.1526  25.6099  24.9278
 R72  H40  H  HNH1  0   0.410  -43.0905  33.1856  24.8630
 R72  H41  H  HNH1  0   0.395  -41.1733  41.6357  22.0902
 R72  H42  H  HOH1  0   0.469  -43.2090  31.4666  26.2101
 R72  H43  H  HOH1  0   0.450  -42.8597  37.3633  26.1464
 R72  C07  C  CH2   0  -0.308  -44.3231  27.9605  21.9021
 R72  C01  C  CH3   0  -0.651  -43.8722  23.1787  22.5763

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
 R72  C35  C36  aromatic  1.388  0.020  1.388
 R72  C35  C34  aromatic  1.389  0.020  1.389
 R72  C05  C04  single    1.520  0.020  1.520
 R72  C05  N06  single    1.451  0.020  1.451
 R72  C07  N06  single    1.442  0.020  1.442
 R72  C07  C08  single    1.509  0.020  1.509
 R72  C36  C31  aromatic  1.393  0.020  1.393
 R72  C34  C33  aromatic  1.389  0.020  1.389
 R72  C04  C02  single    1.534  0.020  1.534
 R72  C01  C02  single    1.530  0.020  1.530
 R72  N06  C40  single    1.452  0.020  1.452
 R72  C08  C09  aromatic  1.395  0.020  1.395
 R72  C08  C11  aromatic  1.385  0.020  1.385
 R72  C02  C03  single    1.527  0.020  1.527
 R72  C02  C41  single    1.534  0.020  1.534
 R72  C09  C10  aromatic  1.381  0.020  1.381
 R72  C40  C41  single    1.520  0.020  1.520
 R72  C11  C12  aromatic  1.393  0.020  1.393
 R72  C31  C30  single    1.510  0.020  1.510
 R72  C31  C32  aromatic  1.393  0.020  1.393
 R72  C33  C32  aromatic  1.389  0.020  1.389
 R72  C10  C14  aromatic  1.395  0.020  1.395
 R72  N29  C30  single    1.448  0.020  1.448
 R72  N29  C28  single    1.348  0.020  1.348
 R72  C12  C14  aromatic  1.401  0.020  1.401
 R72  C12  O13  single    1.348  0.020  1.348
 R72  C21  C20  single    1.526  0.020  1.526
 R72  C21  N23  single    1.454  0.020  1.454
 R72  C14  C15  single    1.492  0.020  1.492
 R72  C20  C19  single    1.528  0.020  1.528
 R72  C37  C28  aromatic  1.398  0.020  1.398
 R72  C37  C24  aromatic  1.393  0.020  1.393
 R72  C28  N27  aromatic  1.344  0.020  1.344
 R72  C15  O39  double    1.220  0.020  1.220
 R72  C15  N16  single    1.354  0.020  1.354
 R72  C19  C18  single    1.529  0.020  1.529
 R72  N23  C24  single    1.361  0.020  1.361
 R72  N23  C22  single    1.450  0.020  1.450
 R72  C24  N25  aromatic  1.351  0.020  1.351
 R72  N16  C17  single    1.446  0.020  1.446
 R72  C22  C18  single    1.534  0.020  1.534
 R72  N27  C26  aromatic  1.316  0.020  1.316
 R72  C18  C17  single    1.539  0.020  1.539
 R72  C18  O38  single    1.414  0.020  1.414
 R72  N25  C26  aromatic  1.318  0.020  1.318
 R72  C11  H1   single    0.930  0.020  1.080
 R72  C17  H2   single    0.970  0.020  1.090
 R72  C17  H3   single    0.970  0.020  1.090
 R72  C10  H4   single    0.930  0.020  1.080
 R72  C19  H5   single    0.970  0.020  1.090
 R72  C19  H6   single    0.970  0.020  1.090
 R72  C22  H7   single    0.970  0.020  1.090
 R72  C22  H8   single    0.970  0.020  1.090
 R72  C20  H9   single    0.970  0.020  1.090
 R72  C20  H10  single    0.970  0.020  1.090
 R72  C26  H11  single    0.930  0.020  1.080
 R72  C01  H12  single    0.970  0.020  1.090
 R72  C01  H13  single    0.970  0.020  1.090
 R72  C01  H14  single    0.970  0.020  1.090
 R72  C03  H15  single    0.970  0.020  1.090
 R72  C03  H16  single    0.970  0.020  1.090
 R72  C03  H17  single    0.970  0.020  1.090
 R72  C04  H18  single    0.970  0.020  1.090
 R72  C04  H19  single    0.970  0.020  1.090
 R72  C05  H20  single    0.970  0.020  1.090
 R72  C05  H21  single    0.970  0.020  1.090
 R72  C07  H22  single    0.970  0.020  1.090
 R72  C07  H23  single    0.970  0.020  1.090
 R72  C09  H24  single    0.930  0.020  1.080
 R72  C21  H25  single    0.970  0.020  1.090
 R72  C21  H26  single    0.970  0.020  1.090
 R72  C30  H27  single    0.970  0.020  1.090
 R72  C30  H28  single    0.970  0.020  1.090
 R72  C32  H29  single    0.930  0.020  1.080
 R72  C33  H30  single    0.930  0.020  1.080
 R72  C34  H31  single    0.930  0.020  1.080
 R72  C35  H32  single    0.930  0.020  1.080
 R72  C36  H33  single    0.930  0.020  1.080
 R72  C37  H34  single    0.930  0.020  1.080
 R72  C40  H35  single    0.970  0.020  1.090
 R72  C40  H36  single    0.970  0.020  1.090
 R72  C41  H37  single    0.970  0.020  1.090
 R72  C41  H38  single    0.970  0.020  1.090
 R72  N16  H40  single    0.860  0.020  1.020
 R72  N29  H41  single    0.860  0.020  1.020
 R72  O13  H42  single    0.850  0.020  0.980
 R72  O38  H43  single    0.850  0.020  0.980

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
 R72  O38  C18  C22  110.48  3.000
 R72  O38  C18  C19  108.28  3.000
 R72  C22  C18  C19  108.35  3.000
 R72  O38  C18  C17  106.87  3.000
 R72  C22  C18  C17  110.49  3.000
 R72  C19  C18  C17  112.36  3.000
 R72  C12  C14  C15  123.62  3.000
 R72  C15  C14  C10  117.88  3.000
 R72  C12  C14  C10  118.49  3.000
 R72  H1   C11  C12  119.58  3.000
 R72  H1   C11  C08  119.30  3.000
 R72  C12  C11  C08  121.11  3.000
 R72  H3   C17  H2   107.39  3.000
 R72  H3   C17  N16  107.86  3.000
 R72  H2   C17  N16  108.59  3.000
 R72  H3   C17  C18  108.46  3.000
 R72  H2   C17  C18  109.07  3.000
 R72  N16  C17  C18  115.19  3.000
 R72  H4   C10  C09  119.68  3.000
 R72  H4   C10  C14  118.85  3.000
 R72  C09  C10  C14  121.46  3.000
 R72  O39  C15  N16  123.40  3.000
 R72  N16  C15  C14  114.82  3.000
 R72  O39  C15  C14  121.78  3.000
 R72  H6   C19  H5   106.62  3.000
 R72  H6   C19  C20  108.64  3.000
 R72  H5   C19  C20  110.88  3.000
 R72  H6   C19  C18  108.60  3.000
 R72  H5   C19  C18  109.97  3.000
 R72  C20  C19  C18  111.95  3.000
 R72  H8   C22  H7   107.16  3.000
 R72  H8   C22  N23  110.10  3.000
 R72  H7   C22  N23  107.26  3.000
 R72  H8   C22  C18  111.27  3.000
 R72  H7   C22  C18  109.50  3.000
 R72  N23  C22  C18  111.37  3.000
 R72  H10  C20  H9   106.97  3.000
 R72  H10  C20  C21  109.41  3.000
 R72  H9   C20  C21  109.15  3.000
 R72  H10  C20  C19  109.87  3.000
 R72  H9   C20  C19  110.53  3.000
 R72  C21  C20  C19  110.83  3.000
 R72  N25  C24  N23  116.81  3.000
 R72  N25  C24  C37  120.10  3.000
 R72  N23  C24  C37  123.06  3.000
 R72  H11  C26  N27  116.10  3.000
 R72  H11  C26  N25  115.78  3.000
 R72  N27  C26  N25  128.12  3.000
 R72  C41  C02  C04  107.66  3.000
 R72  C41  C02  C03  109.48  3.000
 R72  C04  C02  C03  109.50  3.000
 R72  C41  C02  C01  110.90  3.000
 R72  C03  C02  C01  108.57  3.000
 R72  C04  C02  C01  110.72  3.000
 R72  H17  C03  H16  107.77  3.000
 R72  H17  C03  H15  107.76  3.000
 R72  H16  C03  H15  107.65  3.000
 R72  H17  C03  C02  111.15  3.000
 R72  H16  C03  C02  111.17  3.000
 R72  H15  C03  C02  111.18  3.000
 R72  H19  C04  H18  106.94  3.000
 R72  H19  C04  C05  108.27  3.000
 R72  H18  C04  C05  109.51  3.000
 R72  H19  C04  C02  108.90  3.000
 R72  H18  C04  C02  110.10  3.000
 R72  C05  C04  C02  112.92  3.000
 R72  H21  C05  H20  106.35  3.000
 R72  H21  C05  N06  111.93  3.000
 R72  H20  C05  N06  108.46  3.000
 R72  H21  C05  C04  110.28  3.000
 R72  H20  C05  C04  109.24  3.000
 R72  N06  C05  C04  110.44  3.000
 R72  C09  C08  C07  120.08  3.000
 R72  C09  C08  C11  119.17  3.000
 R72  C07  C08  C11  120.68  3.000
 R72  H24  C09  C08  120.26  3.000
 R72  H24  C09  C10  119.82  3.000
 R72  C08  C09  C10  119.91  3.000
 R72  O13  C12  C11  116.18  3.000
 R72  O13  C12  C14  124.03  3.000
 R72  C11  C12  C14  119.78  3.000
 R72  H26  C21  H25  106.62  3.000
 R72  H26  C21  N23  110.92  3.000
 R72  H25  C21  N23  107.94  3.000
 R72  H26  C21  C20  111.19  3.000
 R72  H25  C21  C20  110.10  3.000
 R72  N23  C21  C20  109.97  3.000
 R72  N29  C28  N27  117.70  3.000
 R72  N27  C28  C37  121.62  3.000
 R72  N29  C28  C37  120.65  3.000
 R72  H28  C30  H27  107.12  3.000
 R72  H28  C30  N29  108.96  3.000
 R72  H27  C30  N29  107.03  3.000
 R72  H28  C30  C31  110.69  3.000
 R72  H27  C30  C31  109.70  3.000
 R72  N29  C30  C31  113.10  3.000
 R72  C36  C31  C32  118.78  3.000
 R72  C32  C31  C30  121.20  3.000
 R72  C36  C31  C30  120.00  3.000
 R72  H29  C32  C33  119.92  3.000
 R72  H29  C32  C31  119.51  3.000
 R72  C33  C32  C31  120.57  3.000
 R72  H30  C33  C34  120.00  3.000
 R72  H30  C33  C32  119.78  3.000
 R72  C34  C33  C32  120.22  3.000
 R72  H31  C34  C35  120.24  3.000
 R72  H31  C34  C33  120.13  3.000
 R72  C35  C34  C33  119.63  3.000
 R72  H32  C35  C36  119.81  3.000
 R72  H32  C35  C34  120.20  3.000
 R72  C36  C35  C34  119.99  3.000
 R72  H33  C36  C35  119.56  3.000
 R72  H33  C36  C31  119.62  3.000
 R72  C35  C36  C31  120.82  3.000
 R72  H34  C37  C28  119.68  3.000
 R72  H34  C37  C24  122.78  3.000
 R72  C28  C37  C24  117.52  3.000
 R72  H36  C40  H35  106.22  3.000
 R72  H36  C40  N06  110.97  3.000
 R72  H35  C40  N06  108.75  3.000
 R72  H36  C40  C41  110.47  3.000
 R72  H35  C40  C41  109.31  3.000
 R72  N06  C40  C41  110.97  3.000
 R72  H38  C41  H37  106.83  3.000
 R72  H38  C41  C40  108.27  3.000
 R72  H37  C41  C40  109.51  3.000
 R72  H38  C41  C02  108.88  3.000
 R72  H37  C41  C02  110.21  3.000
 R72  C40  C41  C02  112.93  3.000
 R72  C40  N06  C07  112.10  3.000
 R72  C40  N06  C05  111.79  3.000
 R72  C07  N06  C05  113.14  3.000
 R72  H40  N16  C15  117.84  3.000
 R72  H40  N16  C17  116.68  3.000
 R72  C15  N16  C17  124.35  3.000
 R72  C21  N23  C24  121.86  3.000
 R72  C24  N23  C22  120.57  3.000
 R72  C21  N23  C22  111.84  3.000
 R72  C26  N25  C24  116.95  3.000
 R72  C28  N27  C26  115.68  3.000
 R72  H41  N29  C30  116.81  3.000
 R72  H41  N29  C28  116.97  3.000
 R72  C30  N29  C28  124.28  3.000
 R72  H42  O13  C12  111.71  3.000
 R72  H43  O38  C18  108.68  3.000
 R72  H23  C07  H22  105.50  3.000
 R72  H23  C07  N06  112.60  3.000
 R72  H22  C07  N06  108.36  3.000
 R72  H23  C07  C08  109.28  3.000
 R72  H22  C07  C08  107.24  3.000
 R72  N06  C07  C08  113.41  3.000
 R72  H14  C01  H13  107.18  3.000
 R72  H14  C01  H12  107.70  3.000
 R72  H13  C01  H12  107.31  3.000
 R72  H14  C01  C02  110.67  3.000
 R72  H13  C01  C02  113.07  3.000
 R72  H12  C01  C02  110.68  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
 R72  CONST_01  C08  C09  C10  C14     0.00   0.0  0
 R72  CONST_02  C08  C11  C12  C14     0.00   0.0  0
 R72  CONST_03  C10  C09  C08  C11     0.00   0.0  0
 R72  CONST_04  C10  C14  C12  C11     0.00   0.0  0
 R72  CONST_05  N27  C28  C37  C24     0.00   0.0  0
 R72  CONST_06  N27  C26  N25  C24     0.00   0.0  0
 R72  CONST_07  C37  C28  N27  C26     0.00   0.0  0
 R72  CONST_08  C37  C24  N25  C26     0.00   0.0  0
 R72  CONST_09  C12  C11  C08  C09     0.00   0.0  0
 R72  CONST_10  C12  C14  C10  C09     0.00   0.0  0
 R72  CONST_11  N25  C24  C37  C28     0.00   0.0  0
 R72  CONST_12  N25  C26  N27  C28     0.00   0.0  0
 R72  CONST_13  C34  C35  C36  C31     0.00   0.0  0
 R72  CONST_14  C34  C33  C32  C31     0.00   0.0  0
 R72  CONST_15  C35  C36  C31  C32     0.00   0.0  0
 R72  CONST_16  C35  C34  C33  C32     0.00   0.0  0
 R72  CONST_17  C36  C35  C34  C33     0.00   0.0  0
 R72  CONST_18  C36  C31  C32  C33     0.00   0.0  0
 R72  CONST_19  N23  C24  N25  C26   180.00   0.0  0
 R72  CONST_20  N23  C24  C37  C28   180.00   0.0  0
 R72  CONST_21  C15  C14  C12  C11   180.00   0.0  0
 R72  CONST_22  C07  C08  C09  C10   180.00   0.0  0
 R72  CONST_23  O13  C12  C14  C10   180.00   0.0  0
 R72  CONST_24  C09  C10  C14  C15   180.00   0.0  0
 R72  CONST_25  N29  C28  C37  C24   180.00   0.0  0
 R72  CONST_26  N29  C28  N27  C26   180.00   0.0  0
 R72  CONST_27  C12  C11  C08  C07   180.00   0.0  0
 R72  CONST_28  O13  C12  C11  C08   180.00   0.0  0
 R72  CONST_29  C35  C36  C31  C30   180.00   0.0  0
 R72  CONST_30  C33  C32  C31  C30   180.00   0.0  0
 R72  CONST_31  H24  C09  C10  C14   180.00   0.0  0
 R72  CONST_32  H1   C11  C12  C14   180.00   0.0  0
 R72  CONST_33  H11  C26  N25  C24   180.00   0.0  0
 R72  CONST_34  H4   C10  C09  C08   180.00   0.0  0
 R72  CONST_35  H32  C35  C36  C31   180.00   0.0  0
 R72  CONST_36  H30  C33  C32  C31   180.00   0.0  0
 R72  CONST_37  H33  C36  C31  C32   180.00   0.0  0
 R72  CONST_38  H31  C34  C33  C32   180.00   0.0  0
 R72  CONST_39  H29  C32  C33  C34   180.00   0.0  0
 R72  CONST_40  H34  C37  C24  N23     0.00   0.0  0
 R72  CONST_41  C37  C28  N29  C30   180.00   0.0  0
 R72  CONST_42  N27  C28  N29  C30     0.00   0.0  0
 R72  CONST_43  H41  N29  C28  C37     0.00   0.0  0
 R72  CONST_44  C17  N16  C15  C14   180.00   0.0  0
 R72  CONST_45  H40  N16  C15  C14     0.00   0.0  0
 R72  CONST_46  O39  C15  N16  C17     0.00   0.0  0
 R72  Var_01    C21  C20  C19  C18    52.76  30.0  1
 R72  Var_02    C21  N23  C22  C18   -62.48  30.0  1
 R72  Var_03    N23  C21  C20  C19   -55.05  30.0  1
 R72  Var_04    C20  C21  N23  C22    60.48  30.0  1
 R72  Var_05    C37  C24  N23  C22   178.99  30.0  2
 R72  Var_06    N06  C05  C04  C02    56.90  30.0  1
 R72  Var_07    N06  C40  C41  C02   -55.71  30.0  1
 R72  Var_08    C40  N06  C05  C04   -59.37  30.0  1
 R72  Var_09    C40  C41  C02  C04    51.14  30.0  1
 R72  Var_10    C41  C02  C04  C05   -51.84  30.0  1
 R72  Var_11    C41  C40  N06  C05    58.95  30.0  1
 R72  Var_12    N06  C07  C08  C11    27.18  30.0  1
 R72  Var_13    C08  C07  N06  C05  -154.37  30.0  1
 R72  Var_14    O39  C15  C14  C10    43.65  30.0  2
 R72  Var_15    C31  C30  N29  C28   -82.96  30.0  3
 R72  Var_16    N29  C30  C31  C32    92.58  30.0  2
 R72  Var_17    H12  C01  C02  C04   179.75  30.0  3
 R72  Var_18    H15  C03  C02  C04   179.72  30.0  3
 R72  Var_19    C15  N16  C17  C18   -98.38  30.0  1

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
 R72  chir_01  C18  C22  C19  O38  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
 R72  plan-1  C14  0.020
 R72  plan-1  C11  0.020
 R72  plan-1  C10  0.020
 R72  plan-1  C15  0.020
 R72  plan-1  C08  0.020
 R72  plan-1  C09  0.020
 R72  plan-1  C12  0.020
 R72  plan-1  O13  0.020
 R72  plan-1  H1   0.020
 R72  plan-1  H4   0.020
 R72  plan-1  H24  0.020
 R72  plan-1  C07  0.020
 R72  plan-2  C28  0.020
 R72  plan-2  C30  0.020
 R72  plan-2  N29  0.020
 R72  plan-2  H41  0.020
 R72  plan-3  C30  0.020
 R72  plan-3  C31  0.020
 R72  plan-3  C32  0.020
 R72  plan-3  C33  0.020
 R72  plan-3  C34  0.020
 R72  plan-3  C35  0.020
 R72  plan-3  C36  0.020
 R72  plan-3  H29  0.020
 R72  plan-3  H30  0.020
 R72  plan-3  H31  0.020
 R72  plan-3  H32  0.020
 R72  plan-3  H33  0.020
 R72  plan-4  C24  0.020
 R72  plan-4  C26  0.020
 R72  plan-4  C28  0.020
 R72  plan-4  C37  0.020
 R72  plan-4  N23  0.020
 R72  plan-4  N25  0.020
 R72  plan-4  N27  0.020
 R72  plan-4  N29  0.020
 R72  plan-4  H11  0.020
 R72  plan-4  H34  0.020
 R72  plan-5  C14  0.020
 R72  plan-5  C17  0.020
 R72  plan-5  C15  0.020
 R72  plan-5  N16  0.020
 R72  plan-5  O39  0.020
 R72  plan-5  H40  0.020

