# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 20:25:33 2022
#   Inital geometry file: a 167 line input string
#   Ligand name: 7-(8-methylnaphthalen-1-yl)-4-[(2~{R})-2-methylpiperazin-1-yl]-2-[[(2~{S})-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1CNCCN1c2nc(OC[C@@H]3CCCN3C)nc4CN(CCc24)c5cccc6cccc(C)c56
#
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
 05C  05C  "7-(8-methylnaphthalen-1-yl)-4-[(2~{R})-2-methylpiperazin-1-yl]-2-[[(2~{S})-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidine"  ligand  74  36  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_05C
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
 05C  C10  C  CR6   0   0.246  -4.2865  -14.7293  12.9278
 05C  C13  C  CH2   0  -0.517  -2.4450  -14.1949   9.7727
 05C  C15  C  CR6   0   0.198  -1.7507  -12.4634  11.4345
 05C  C20  C  CH2   0  -0.168   1.3970   -9.1893  10.6097
 05C  C21  C  CR15  0  -0.081   1.8879   -7.9380  11.3118
 05C  C22  C  CH2   0  -0.483   2.2775   -8.1454  12.7894
 05C  C24  C  CH2   0  -0.260   0.8798   -6.2445  12.6189
 05C  C28  C  CR6   0   0.508  -0.5517  -12.4730   9.3980
 05C  C01  C  CH3   0  -0.725  -1.3546  -15.7196  13.3529
 05C  C02  C  CR6   0   0.053  -2.4631  -15.7568  14.3735
 05C  C03  C  CR16  0  -0.317  -2.1462  -16.2850  15.6050
 05C  C04  C  CR16  0  -0.240  -3.1004  -16.4919  16.6151
 05C  C05  C  CR16  0  -0.335  -4.4113  -16.2132  16.3661
 05C  C06  C  CR66  0   0.099  -4.8013  -15.6698  15.1207
 05C  C07  C  CR16  0  -0.325  -6.1759  -15.4515  14.8675
 05C  C08  C  CR16  0  -0.255  -6.5882  -14.9387  13.6730
 05C  C09  C  CR16  0  -0.316  -5.6346  -14.5536  12.7161
 05C  C12  C  CH2   0  -0.324  -3.7219  -14.2261  10.5966
 05C  C14  C  CR6   0  -0.034  -1.5411  -13.0767  10.2110
 05C  C16  C  CH2   0  -0.350  -2.7978  -12.9566  12.3909
 05C  C18  C  CR6   0   0.565  -0.2401  -10.8714  10.9814
 05C  C23  C  CH2   0  -0.450   1.2176   -7.3734  13.5757
 05C  C30  C  CH2   0  -0.288   0.4967  -12.0371   7.2601
 05C  C31  C  CH2   0  -0.303   0.3129  -12.4782   5.8195
 05C  C33  C  CH2   0  -0.286  -0.0716  -14.7161   6.4937
 05C  C34  C  CH1   0  -0.138   0.1057  -14.3553   7.9627
 05C  C35  C  CH3   0  -0.651   1.5002  -14.6893   8.4885
 05C  C36  C  CR66  0   0.071  -3.8227  -15.3703  14.1244
 05C  N11  N  NT    0  -0.506  -3.3510  -14.2354  11.9978
 05C  N17  N  N     0  -0.484  -1.1041  -11.3699  11.8420
 05C  N25  N  NR5   0  -0.425   0.8553   -6.9039  11.3289
 05C  N27  N  N     0  -0.520   0.0709  -11.3642   9.8003
 05C  N29  N  NT    0  -0.499  -0.2297  -12.9361   8.1494
 05C  N32  N  NH1   0  -0.595   0.7436  -13.8528   5.6659
 05C  H1   H  HCH2  0   0.253  -2.6941  -14.0785   8.7142
 05C  H2   H  HCH2  0   0.253  -1.9584  -15.1686   9.8779
 05C  H3   H  HCH2  0   0.231   1.0303   -8.9435   9.6088
 05C  H4   H  HCH2  0   0.223   2.2188   -9.9019  10.4908
 05C  H5   H  HCR5  0   0.225   2.7719   -7.6069  10.7448
 05C  H6   H  HCH2  0   0.243   2.3398   -9.1964  13.0724
 05C  H7   H  HCH2  0   0.235   3.2608   -7.7085  12.9711
 05C  H8   H  HCH2  0   0.184   1.6510   -5.4566  12.6762
 05C  H9   H  HCH2  0   0.227  -0.0814   -5.7688  12.8310
 05C  H10  H  HCH3  0   0.230   0.0260   -5.3315  10.2402
 05C  H11  H  HCH3  0   0.191   1.7932   -5.4050  10.1440
 05C  H12  H  HCH3  0   0.230   0.7957   -6.5749   9.2655
 05C  H13  H  HCH3  0   0.243  -0.9926  -14.7150  13.1378
 05C  H14  H  HCH3  0   0.239  -0.5051  -16.2882  13.7310
 05C  H15  H  HCH3  0   0.245  -1.6557  -16.1603  12.4052
 05C  H16  H  HCR6  0   0.248  -1.1212  -16.5804  15.7944
 05C  H17  H  HCR6  0   0.252  -2.7934  -16.9045  17.5674
 05C  H18  H  HCR6  0   0.251  -5.1731  -16.4104  17.1107
 05C  H19  H  HCR6  0   0.250  -6.8937  -15.7110  15.6361
 05C  H20  H  HCR6  0   0.254  -7.6404  -14.7861  13.4710
 05C  H21  H  HCR6  0   0.262  -5.9743  -14.0746  11.8066
 05C  H22  H  HCH2  0   0.216  -4.3634  -13.3705  10.3342
 05C  H23  H  HCH2  0   0.259  -4.2789  -15.1337  10.3635
 05C  H24  H  HCH2  0   0.274  -2.3562  -13.0231  13.3875
 05C  H25  H  HCH2  0   0.253  -3.5809  -12.1821  12.4581
 05C  H26  H  HCH2  0   0.227   0.3374   -7.9931  13.7553
 05C  H27  H  HCH2  0   0.233   1.5789   -7.0157  14.5396
 05C  H28  H  HCH2  0   0.222   1.5644  -11.9932   7.5026
 05C  H29  H  HCH2  0   0.252   0.1020  -11.0296   7.3772
 05C  H30  H  HCH2  0   0.238   0.9146  -11.8315   5.1785
 05C  H31  H  HCH2  0   0.194  -0.7421  -12.3315   5.5366
 05C  H32  H  HCH2  0   0.207  -1.1441  -14.6463   6.2488
 05C  H33  H  HCH2  0   0.237   0.2289  -15.7552   6.3478
 05C  H34  H  HCH1  0   0.271  -0.6058  -14.9600   8.5170
 05C  H35  H  HCH3  0   0.231   1.5925  -14.4308   9.5445
 05C  H36  H  HCH3  0   0.233   1.6797  -15.7613   8.3960
 05C  H37  H  HCH3  0   0.230   2.2869  -14.1732   7.9405
 05C  H39  H  HNH1  0   0.356   0.6703  -14.1342   4.6975
 05C  O19  O  O2    0  -0.449   0.3595   -9.7613  11.3969
 05C  C26  C  CH3   0  -0.520   0.8766   -6.0136  10.1977

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
 05C  N32  C31  single    1.449  0.020  1.449
 05C  N32  C33  single    1.447  0.020  1.447
 05C  C31  C30  single    1.518  0.020  1.518
 05C  C33  C34  single    1.523  0.020  1.523
 05C  C30  N29  single    1.458  0.020  1.458
 05C  C34  N29  single    1.470  0.020  1.470
 05C  C34  C35  single    1.527  0.020  1.527
 05C  N29  C28  single    1.370  0.020  1.370
 05C  C28  N27  aromatic  1.334  0.020  1.334
 05C  C28  C14  aromatic  1.416  0.020  1.416
 05C  N27  C18  aromatic  1.317  0.020  1.317
 05C  C13  C14  single    1.503  0.020  1.503
 05C  C13  C12  single    1.520  0.020  1.520
 05C  C14  C15  aromatic  1.385  0.020  1.385
 05C  C20  C21  single    1.517  0.020  1.517
 05C  C20  O19  single    1.422  0.020  1.422
 05C  C12  N11  single    1.449  0.020  1.449
 05C  C26  N25  single    1.440  0.020  1.440
 05C  C21  N25  single    1.461  0.020  1.461
 05C  C21  C22  single    1.542  0.020  1.542
 05C  C18  O19  single    1.328  0.020  1.328
 05C  C18  N17  aromatic  1.317  0.020  1.317
 05C  N25  C24  single    1.449  0.020  1.449
 05C  C15  N17  aromatic  1.334  0.020  1.334
 05C  C15  C16  single    1.501  0.020  1.501
 05C  C22  C23  single    1.529  0.020  1.529
 05C  N11  C16  single    1.448  0.020  1.448
 05C  N11  C10  single    1.409  0.020  1.409
 05C  C24  C23  single    1.518  0.020  1.518
 05C  C09  C10  aromatic  1.376  0.020  1.376
 05C  C09  C08  aromatic  1.405  0.020  1.405
 05C  C10  C36  aromatic  1.435  0.020  1.435
 05C  C08  C07  aromatic  1.364  0.020  1.364
 05C  C01  C02  single    1.507  0.020  1.507
 05C  C36  C02  aromatic  1.435  0.020  1.435
 05C  C36  C06  aromatic  1.428  0.020  1.428
 05C  C02  C03  aromatic  1.377  0.020  1.377
 05C  C07  C06  aromatic  1.415  0.020  1.415
 05C  C06  C05  aromatic  1.414  0.020  1.414
 05C  C03  C04  aromatic  1.405  0.020  1.405
 05C  C05  C04  aromatic  1.363  0.020  1.363
 05C  C13  H1   single    0.970  0.020  1.090
 05C  C13  H2   single    0.970  0.020  1.090
 05C  C20  H3   single    0.970  0.020  1.090
 05C  C20  H4   single    0.970  0.020  1.090
 05C  C21  H5   single    0.970  0.020  1.090
 05C  C22  H6   single    0.970  0.020  1.090
 05C  C22  H7   single    0.970  0.020  1.090
 05C  C24  H8   single    0.970  0.020  1.090
 05C  C24  H9   single    0.970  0.020  1.090
 05C  C26  H10  single    0.970  0.020  1.090
 05C  C26  H11  single    0.970  0.020  1.090
 05C  C26  H12  single    0.970  0.020  1.090
 05C  C01  H13  single    0.970  0.020  1.090
 05C  C01  H14  single    0.970  0.020  1.090
 05C  C01  H15  single    0.970  0.020  1.090
 05C  C03  H16  single    0.930  0.020  1.080
 05C  C04  H17  single    0.930  0.020  1.080
 05C  C05  H18  single    0.930  0.020  1.080
 05C  C07  H19  single    0.930  0.020  1.080
 05C  C08  H20  single    0.930  0.020  1.080
 05C  C09  H21  single    0.930  0.020  1.080
 05C  C12  H22  single    0.970  0.020  1.090
 05C  C12  H23  single    0.970  0.020  1.090
 05C  C16  H24  single    0.970  0.020  1.090
 05C  C16  H25  single    0.970  0.020  1.090
 05C  C23  H26  single    0.970  0.020  1.090
 05C  C23  H27  single    0.970  0.020  1.090
 05C  C30  H28  single    0.970  0.020  1.090
 05C  C30  H29  single    0.970  0.020  1.090
 05C  C31  H30  single    0.970  0.020  1.090
 05C  C31  H31  single    0.970  0.020  1.090
 05C  C33  H32  single    0.970  0.020  1.090
 05C  C33  H33  single    0.970  0.020  1.090
 05C  C34  H34  single    0.970  0.020  1.090
 05C  C35  H35  single    0.970  0.020  1.090
 05C  C35  H36  single    0.970  0.020  1.090
 05C  C35  H37  single    0.970  0.020  1.090
 05C  N32  H39  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
 05C  N11  C10  C36  119.52  3.000
 05C  C36  C10  C09  120.14  3.000
 05C  N11  C10  C09  120.29  3.000
 05C  H2   C13  H1   106.81  3.000
 05C  H2   C13  C14  111.52  3.000
 05C  H1   C13  C14  109.88  3.000
 05C  H2   C13  C12  107.66  3.000
 05C  H1   C13  C12  109.60  3.000
 05C  C14  C13  C12  111.25  3.000
 05C  N17  C15  C16  114.37  3.000
 05C  C16  C15  C14  121.53  3.000
 05C  N17  C15  C14  124.03  3.000
 05C  H4   C20  H3   107.38  3.000
 05C  H4   C20  O19  110.25  3.000
 05C  H3   C20  O19  110.63  3.000
 05C  H4   C20  C21  110.15  3.000
 05C  H3   C20  C21  110.28  3.000
 05C  O19  C20  C21  108.16  3.000
 05C  H5   C21  N25  111.13  3.000
 05C  H5   C21  C22  109.33  3.000
 05C  N25  C21  C22  105.21  3.000
 05C  H5   C21  C20  105.64  3.000
 05C  C22  C21  C20  114.48  3.000
 05C  N25  C21  C20  111.14  3.000
 05C  H7   C22  H6   106.93  3.000
 05C  H7   C22  C23  109.69  3.000
 05C  H6   C22  C23  113.14  3.000
 05C  H7   C22  C21  109.47  3.000
 05C  H6   C22  C21  113.13  3.000
 05C  C23  C22  C21  104.46  3.000
 05C  H9   C24  H8   107.07  3.000
 05C  H9   C24  N25  110.85  3.000
 05C  H8   C24  N25  112.51  3.000
 05C  H9   C24  C23  113.39  3.000
 05C  H8   C24  C23  110.03  3.000
 05C  N25  C24  C23  103.09  3.000
 05C  N29  C28  N27  116.50  3.000
 05C  N27  C28  C14  120.50  3.000
 05C  N29  C28  C14  122.92  3.000
 05C  H15  C01  H14  107.86  3.000
 05C  H15  C01  H13  107.08  3.000
 05C  H14  C01  H13  106.89  3.000
 05C  H15  C01  C02  112.11  3.000
 05C  H14  C01  C02  108.99  3.000
 05C  H13  C01  C02  113.64  3.000
 05C  C36  C02  C03  118.46  3.000
 05C  C03  C02  C01  116.48  3.000
 05C  C36  C02  C01  124.92  3.000
 05C  H16  C03  C04  118.48  3.000
 05C  H16  C03  C02  118.60  3.000
 05C  C04  C03  C02  122.90  3.000
 05C  H17  C04  C05  120.75  3.000
 05C  H17  C04  C03  119.75  3.000
 05C  C05  C04  C03  119.46  3.000
 05C  H18  C05  C06  118.78  3.000
 05C  H18  C05  C04  120.90  3.000
 05C  C06  C05  C04  120.32  3.000
 05C  C36  C06  C07  120.56  3.000
 05C  C07  C06  C05  119.02  3.000
 05C  C36  C06  C05  120.41  3.000
 05C  H19  C07  C08  120.75  3.000
 05C  H19  C07  C06  118.68  3.000
 05C  C08  C07  C06  120.57  3.000
 05C  H20  C08  C09  119.62  3.000
 05C  H20  C08  C07  120.69  3.000
 05C  C09  C08  C07  119.64  3.000
 05C  H21  C09  C08  118.72  3.000
 05C  H21  C09  C10  119.55  3.000
 05C  C08  C09  C10  121.69  3.000
 05C  H23  C12  H22  107.36  3.000
 05C  H23  C12  N11  109.40  3.000
 05C  H22  C12  N11  112.61  3.000
 05C  H23  C12  C13  109.29  3.000
 05C  H22  C12  C13  110.14  3.000
 05C  N11  C12  C13  108.01  3.000
 05C  C28  C14  C15  115.11  3.000
 05C  C15  C14  C13  119.75  3.000
 05C  C28  C14  C13  124.75  3.000
 05C  H25  C16  H24  105.91  3.000
 05C  H25  C16  N11  111.43  3.000
 05C  H24  C16  N11  110.40  3.000
 05C  H25  C16  C15  107.65  3.000
 05C  H24  C16  C15  108.62  3.000
 05C  N11  C16  C15  112.56  3.000
 05C  O19  C18  N27  119.11  3.000
 05C  O19  C18  N17  114.08  3.000
 05C  N27  C18  N17  126.80  3.000
 05C  H27  C23  H26  107.95  3.000
 05C  H27  C23  C24  112.78  3.000
 05C  H26  C23  C24  110.27  3.000
 05C  H27  C23  C22  113.01  3.000
 05C  H26  C23  C22  110.92  3.000
 05C  C24  C23  C22  101.87  3.000
 05C  H29  C30  H28  107.01  3.000
 05C  H29  C30  N29  108.93  3.000
 05C  H28  C30  N29  112.02  3.000
 05C  H29  C30  C31  109.10  3.000
 05C  H28  C30  C31  109.86  3.000
 05C  N29  C30  C31  109.84  3.000
 05C  H31  C31  H30  107.34  3.000
 05C  H31  C31  N32  112.56  3.000
 05C  H30  C31  N32  109.64  3.000
 05C  H31  C31  C30  108.72  3.000
 05C  H30  C31  C30  108.57  3.000
 05C  N32  C31  C30  109.90  3.000
 05C  H33  C33  H32  107.37  3.000
 05C  H33  C33  N32  109.65  3.000
 05C  H32  C33  N32  112.53  3.000
 05C  H33  C33  C34  108.81  3.000
 05C  H32  C33  C34  108.21  3.000
 05C  N32  C33  C34  110.17  3.000
 05C  H34  C34  N29  108.86  3.000
 05C  H34  C34  C35  107.50  3.000
 05C  N29  C34  C35  112.06  3.000
 05C  H34  C34  C33  106.51  3.000
 05C  C35  C34  C33  112.74  3.000
 05C  N29  C34  C33  108.95  3.000
 05C  H37  C35  H36  107.71  3.000
 05C  H37  C35  H35  108.28  3.000
 05C  H36  C35  H35  107.52  3.000
 05C  H37  C35  C34  112.50  3.000
 05C  H36  C35  C34  109.63  3.000
 05C  H35  C35  C34  111.01  3.000
 05C  C06  C36  C02  118.13  3.000
 05C  C06  C36  C10  117.01  3.000
 05C  C02  C36  C10  124.84  3.000
 05C  C16  N11  C12  110.77  3.000
 05C  C16  N11  C10  112.59  3.000
 05C  C12  N11  C10  118.07  3.000
 05C  C18  N17  C15  115.37  3.000
 05C  C26  N25  C24  114.70  3.000
 05C  C24  N25  C21  108.70  3.000
 05C  C26  N25  C21  114.70  3.000
 05C  C18  N27  C28  118.12  3.000
 05C  C34  N29  C30  113.83  3.000
 05C  C34  N29  C28  119.71  3.000
 05C  C30  N29  C28  117.67  3.000
 05C  H39  N32  C33  109.93  3.000
 05C  H39  N32  C31  110.13  3.000
 05C  C33  N32  C31  109.75  3.000
 05C  C18  O19  C20  119.49  3.000
 05C  H12  C26  H11  107.71  3.000
 05C  H12  C26  H10  107.28  3.000
 05C  H11  C26  H10  107.77  3.000
 05C  H12  C26  N25  110.62  3.000
 05C  H11  C26  N25  113.09  3.000
 05C  H10  C26  N25  110.15  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
 05C  CONST_01  C15  C16  N11  C10   180.00   0.0  0
 05C  CONST_02  C07  C08  C09  C10     0.00   0.0  0
 05C  CONST_03  C03  C02  C36  C10   180.00   0.0  0
 05C  CONST_04  C07  C06  C36  C10     0.00   0.0  0
 05C  CONST_05  C05  C06  C36  C10   180.00   0.0  0
 05C  CONST_06  N27  C28  C14  C15     0.00   0.0  0
 05C  CONST_07  N27  C18  N17  C15     0.00   0.0  0
 05C  CONST_08  N17  C18  N27  C28     0.00   0.0  0
 05C  CONST_09  N17  C15  C14  C28     0.00   0.0  0
 05C  CONST_10  C09  C10  C36  C02   180.00   0.0  0
 05C  CONST_11  C07  C06  C36  C02   180.00   0.0  0
 05C  CONST_12  C05  C06  C36  C02     0.00   0.0  0
 05C  CONST_13  C05  C04  C03  C02     0.00   0.0  0
 05C  CONST_14  C06  C36  C02  C03     0.00   0.0  0
 05C  CONST_15  C06  C05  C04  C03     0.00   0.0  0
 05C  CONST_16  C36  C02  C03  C04     0.00   0.0  0
 05C  CONST_17  C36  C06  C05  C04     0.00   0.0  0
 05C  CONST_18  C07  C06  C05  C04   180.00   0.0  0
 05C  CONST_19  C08  C07  C06  C05   180.00   0.0  0
 05C  CONST_20  C09  C10  C36  C06     0.00   0.0  0
 05C  CONST_21  C09  C08  C07  C06     0.00   0.0  0
 05C  CONST_22  C36  C10  C09  C08     0.00   0.0  0
 05C  CONST_23  C36  C06  C07  C08     0.00   0.0  0
 05C  CONST_24  C18  N27  C28  C14     0.00   0.0  0
 05C  CONST_25  C18  N17  C15  C14     0.00   0.0  0
 05C  CONST_26  N29  C28  C14  C13     0.00   0.0  0
 05C  CONST_27  N29  C28  C14  C15   180.00   0.0  0
 05C  CONST_28  N11  C10  C36  C02     0.00   0.0  0
 05C  CONST_29  N11  C10  C36  C06   180.00   0.0  0
 05C  CONST_30  N11  C10  C09  C08   180.00   0.0  0
 05C  CONST_31  N29  C28  N27  C18   180.00   0.0  0
 05C  CONST_32  C01  C02  C36  C10     0.00   0.0  0
 05C  CONST_33  O19  C18  N17  C15   180.00   0.0  0
 05C  CONST_34  O19  C18  N27  C28   180.00   0.0  0
 05C  CONST_35  C06  C36  C02  C01   180.00   0.0  0
 05C  CONST_36  C04  C03  C02  C01   180.00   0.0  0
 05C  CONST_37  H20  C08  C09  C10   180.00   0.0  0
 05C  CONST_38  H17  C04  C03  C02   180.00   0.0  0
 05C  CONST_39  H18  C05  C04  C03   180.00   0.0  0
 05C  CONST_40  H19  C07  C06  C05     0.00   0.0  0
 05C  CONST_41  H16  C03  C04  C05   180.00   0.0  0
 05C  CONST_42  H20  C08  C07  C06   180.00   0.0  0
 05C  CONST_43  H17  C04  C05  C06   180.00   0.0  0
 05C  CONST_44  H21  C09  C08  C07   180.00   0.0  0
 05C  CONST_45  H18  C05  C06  C07     0.00   0.0  0
 05C  CONST_46  H19  C07  C08  C09   180.00   0.0  0
 05C  CONST_47  H21  C09  C10  C36   180.00   0.0  0
 05C  CONST_48  H16  C03  C02  C36   180.00   0.0  0
 05C  CONST_49  H19  C07  C06  C36   180.00   0.0  0
 05C  CONST_50  H18  C05  C06  C36   180.00   0.0  0
 05C  CONST_51  H21  C09  C10  N11     0.00   0.0  0
 05C  Var_01    C13  C12  N11  C10  -157.92  30.0  1
 05C  Var_02    C16  N11  C12  C13    70.17  30.0  1
 05C  Var_03    C12  C13  C14  C15    16.26  30.0  1
 05C  Var_04    C12  N11  C16  C15   -48.20  30.0  1
 05C  Var_05    C23  C24  N25  C21   -35.76  30.0  1
 05C  Var_06    C24  C23  C22  C21   -31.08  30.0  1
 05C  Var_07    N25  C24  C23  C22    40.71  30.0  1
 05C  Var_08    C31  C30  N29  C28  -158.89  30.0  1
 05C  Var_09    C12  C13  C14  C28  -156.19  30.0  1
 05C  Var_10    C12  N11  C10  C09   -33.19  30.0  2
 05C  Var_11    C16  N11  C10  C09    97.90  30.0  2
 05C  Var_12    C36  C10  N11  C12   149.28  30.0  2
 05C  Var_13    C30  N29  C28  C14   162.43  30.0  1
 05C  Var_14    C34  N29  C28  C14   -52.02  30.0  1
 05C  Var_15    N11  C12  C13  C14   -52.22  30.0  1
 05C  Var_16    N11  C16  C15  C14    10.47  30.0  1
 05C  Var_17    C36  C10  N11  C16   -79.63  30.0  2
 05C  Var_18    C33  N32  C31  C30    61.94  30.0  1
 05C  Var_19    N27  C28  N29  C30   -14.23  30.0  2
 05C  Var_20    C34  C33  N32  C31   -62.43  30.0  1
 05C  Var_21    C34  N29  C30  C31    53.60  30.0  1
 05C  Var_22    N27  C28  N29  C34   131.32  30.0  2
 05C  Var_23    N17  C15  C16  N11  -172.42  30.0  1
 05C  Var_24    N32  C31  C30  N29   -56.53  30.0  1
 05C  Var_25    C23  C24  N25  C26  -165.65  30.0  1
 05C  Var_26    H22  C12  N11  C10    80.24  30.0  1
 05C  Var_27    H23  C12  N11  C10   -39.05  30.0  1
 05C  Var_28    H24  C16  N11  C10    55.57  30.0  1
 05C  Var_29    H25  C16  N11  C10   -61.82  30.0  1
 05C  Var_30    H1   C13  C14  C15   137.81  30.0  1
 05C  Var_31    H2   C13  C14  C15  -103.95  30.0  1
 05C  Var_32    H8   C24  N25  C21    82.74  30.0  1
 05C  Var_33    H9   C24  N25  C21  -157.40  30.0  1
 05C  Var_34    H26  C23  C22  C21    86.27  30.0  1
 05C  Var_35    H27  C23  C22  C21  -152.35  30.0  1
 05C  Var_36    H8   C24  C23  C22   -79.49  30.0  1
 05C  Var_37    H9   C24  C23  C22   160.63  30.0  1
 05C  Var_38    H6   C22  C23  C24  -154.54  30.0  1
 05C  Var_39    H7   C22  C23  C24    86.17  30.0  1
 05C  Var_40    H28  C30  N29  C28    78.74  30.0  1
 05C  Var_41    H29  C30  N29  C28   -39.45  30.0  1
 05C  Var_42    H1   C13  C14  C28   -34.63  30.0  1
 05C  Var_43    H2   C13  C14  C28    83.61  30.0  1
 05C  Var_44    H24  C16  N11  C12  -169.77  30.0  1
 05C  Var_45    H25  C16  N11  C12    72.84  30.0  1
 05C  Var_46    H22  C12  C13  C14    71.13  30.0  1
 05C  Var_47    H23  C12  C13  C14  -171.16  30.0  1
 05C  Var_48    H24  C16  C15  C14   133.04  30.0  1
 05C  Var_49    H25  C16  C15  C14  -112.71  30.0  1
 05C  Var_50    H22  C12  N11  C16   -51.66  30.0  1
 05C  Var_51    H23  C12  N11  C16  -170.96  30.0  1
 05C  Var_52    H39  N32  C31  C30  -176.91  30.0  1
 05C  Var_53    H32  C33  N32  C31    58.42  30.0  1
 05C  Var_54    H33  C33  N32  C31   177.84  30.0  1
 05C  Var_55    H30  C31  N32  C33  -178.80  30.0  1
 05C  Var_56    H31  C31  N32  C33   -59.39  30.0  1
 05C  Var_57    H39  N32  C33  C34   176.31  30.0  1
 05C  Var_58    H28  C30  N29  C34   -68.77  30.0  1
 05C  Var_59    H29  C30  N29  C34   173.04  30.0  1
 05C  Var_60    H1   C13  C12  N11  -173.94  30.0  1
 05C  Var_61    H2   C13  C12  N11    70.24  30.0  1
 05C  Var_62    H24  C16  C15  N17   -49.85  30.0  1
 05C  Var_63    H25  C16  C15  N17    64.40  30.0  1
 05C  Var_64    H26  C23  C24  N25   -77.10  30.0  1
 05C  Var_65    H27  C23  C24  N25   162.14  30.0  1
 05C  Var_66    H30  C31  C30  N29  -176.45  30.0  1
 05C  Var_67    H31  C31  C30  N29    67.08  30.0  1
 05C  Var_68    H28  C30  C31  N32    67.11  30.0  1
 05C  Var_69    H29  C30  C31  N32  -175.87  30.0  1
 05C  Var_70    N27  C18  O19  C20    -4.98  30.0  3
 05C  Var_71    N17  C18  O19  C20   174.61  30.0  3
 05C  Var_72    C18  O19  C20  C21   179.60  30.0  3
 05C  Var_73    H10  C26  N25  C21   174.98  30.0  3
 05C  Var_74    H11  C26  N25  C21   -64.37  30.0  3
 05C  Var_75    H12  C26  N25  C21    56.54  30.0  3
 05C  Var_76    H10  C26  N25  C24   -58.16  30.0  3
 05C  Var_77    H11  C26  N25  C24    62.49  30.0  3
 05C  Var_78    H12  C26  N25  C24  -176.59  30.0  3
 05C  Var_79    H8   C24  N25  C26   -47.15  30.0  1
 05C  Var_80    H9   C24  N25  C26    72.71  30.0  1
 05C  Var_81    H13  C01  C02  C03  -109.60  30.0  2
 05C  Var_82    H14  C01  C02  C03     9.48  30.0  2
 05C  Var_83    H15  C01  C02  C03   128.81  30.0  2
 05C  Var_84    H13  C01  C02  C36    74.78  30.0  2
 05C  Var_85    H14  C01  C02  C36  -166.15  30.0  2
 05C  Var_86    H15  C01  C02  C36   -46.82  30.0  2
 05C  Var_87    H3   C20  O19  C18    58.71  30.0  1
 05C  Var_88    H4   C20  O19  C18   -59.91  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
 05C  chir_01  C21  C20  N25  C22  negativ
 05C  chir_02  C34  C33  N29  C35  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
 05C  plan-1  C13  0.020
 05C  plan-1  C15  0.020
 05C  plan-1  C28  0.020
 05C  plan-1  C14  0.020
 05C  plan-1  C16  0.020
 05C  plan-1  C18  0.020
 05C  plan-1  N17  0.020
 05C  plan-1  N27  0.020
 05C  plan-1  N29  0.020
 05C  plan-1  O19  0.020
 05C  plan-2  C10  0.020
 05C  plan-2  C01  0.020
 05C  plan-2  C02  0.020
 05C  plan-2  C03  0.020
 05C  plan-2  C04  0.020
 05C  plan-2  C05  0.020
 05C  plan-2  C06  0.020
 05C  plan-2  C07  0.020
 05C  plan-2  C08  0.020
 05C  plan-2  C09  0.020
 05C  plan-2  C36  0.020
 05C  plan-2  N11  0.020
 05C  plan-2  H16  0.020
 05C  plan-2  H17  0.020
 05C  plan-2  H18  0.020
 05C  plan-2  H19  0.020
 05C  plan-2  H20  0.020
 05C  plan-2  H21  0.020

