# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jul  9 20:21:40 2020
#   Inital geometry file: a 207 line input string
#   Ligand name: N1-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4S)-4-(phenylmethyl)piperazin-2-yl]propan-2-yl]-5-methyl-N3,N3-dipropyl-benzene-1,3-dicarboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]3CN(CCN3)Cc4ccccc4
#
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
 Z75  Z75  N1-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4S)-4-(phenylmethyl)piperazin-2-yl]propan-2-yl]-5-methyl-N3,N3-dipropyl-benzene-1,3-dicarboxamide  ligand  88  44  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_Z75
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
 Z75  C1    C  CR16  0  -0.315    4.7908   1.6029   1.4325
 Z75  F1    F  F     0  -0.311    2.6281  -3.1684   2.5302
 Z75  N1    N  NT    0  -0.445    6.9713   0.7830  -0.6254
 Z75  O1    O  O     0  -0.489    6.1648  -1.2168   0.0507
 Z75  C2    C  CR6   0  -0.025    4.7727   0.6425   0.4272
 Z75  F2    F  F     0  -0.312    0.5266  -5.0618  -1.1874
 Z75  N2    N  NH1   0  -0.659   -0.0302   0.4576   0.4831
 Z75  O2    O  O     0  -0.478    1.1096  -0.3677  -1.2848
 Z75  C3    C  CR16  0  -0.323    3.5599   0.2005  -0.0803
 Z75  N3    N  NH1   0  -0.583   -3.7700  -0.3180  -1.2916
 Z75  O3    O  OH1   0  -0.665   -2.3404   1.6421   1.4931
 Z75  C4    C  CR6   0   0.004    2.3670   0.7416   0.3862
 Z75  N4    N  NT    0  -0.418   -6.1230   1.0986  -0.4414
 Z75  C5    C  CR16  0  -0.358    2.4045   1.7193   1.3766
 Z75  C6    C  CR6   0   0.135    3.6100   2.1543   1.9176
 Z75  C7    C  C     0   0.513    6.0310  -0.0054  -0.0680
 Z75  C8    C  CH2   0  -0.303    8.1985   0.1667  -1.1106
 Z75  C9    C  CH2   0  -0.304    6.7634   2.1724  -1.0070
 Z75  C10   C  CH2   0  -0.436    7.5693   3.1680  -0.1818
 Z75  C11   C  CH3   0  -0.665    7.2900   4.5978  -0.6214
 Z75  C12   C  CH2   0  -0.431    8.0670  -0.4130  -2.5147
 Z75  C13   C  CH3   0  -0.667    9.3926  -0.9668  -3.0167
 Z75  C14   C  CH3   0  -0.723    3.6355   3.2179   2.9757
 Z75  C15   C  C     0   0.559    1.0950   0.2269  -0.2173
 Z75  C16   C  CH1   0  -0.070   -1.3156  -0.1153   0.1511
 Z75  C17   C  CH1   0   0.030   -2.3854   0.9824   0.2456
 Z75  C18   C  CH2   0  -0.550   -1.6094  -1.3302   1.0475
 Z75  C19   C  CR6   0   0.175   -0.5104  -2.3462   0.9517
 Z75  C20   C  CR16  0  -0.483    0.5595  -2.3127   1.8406
 Z75  C21   C  CR6   0   0.563    1.5978  -3.2076   1.6739
 Z75  C22   C  CR16  0  -0.574    1.6222  -4.1479   0.6630
 Z75  C23   C  CR6   0   0.557    0.5399  -4.1581  -0.1965
 Z75  C24   C  CR16  0  -0.466   -0.5203  -3.2837  -0.0776
 Z75  C25   C  CH1   0  -0.165   -3.7914   0.4752  -0.0747
 Z75  C26   C  CH2   0  -0.243   -4.8031   1.6181  -0.1401
 Z75  C28   C  CH2   0  -0.285   -6.1242   0.3621  -1.6921
 Z75  C29   C  CH2   0  -0.318   -5.1062  -0.7654  -1.6448
 Z75  C31   C  CR6   0   0.088   -8.5306   1.5828  -0.3646
 Z75  C32   C  CR16  0  -0.283   -8.8401   0.5405   0.5075
 Z75  C33   C  CR16  0  -0.242  -10.1354   0.0519   0.5948
 Z75  C34   C  CR16  0  -0.272  -11.1449   0.5991  -0.1896
 Z75  C35   C  CR16  0  -0.241  -10.8455   1.6348  -1.0629
 Z75  C36   C  CR16  0  -0.315   -9.5452   2.1193  -1.1496
 Z75  H1    H  HCR6  0   0.259    5.7351   1.9281   1.8527
 Z75  HN2   H  HNH1  0   0.397    0.0364   0.8789   1.3961
 Z75  H3    H  HCR6  0   0.258    3.5380  -0.5642  -0.8447
 Z75  HN3   H  HNH1  0   0.340   -3.3992   0.2436  -2.0521
 Z75  HO3   H  HOH1  0   0.449   -2.7581   1.0883   2.1613
 Z75  H5    H  HCR6  0   0.247    1.4939   2.1806   1.7410
 Z75  H8    H  HCH2  0   0.244    8.9791   0.9305  -1.0990
 Z75  H8A   H  HCH2  0   0.249    8.5149  -0.6091  -0.4129
 Z75  H9    H  HCH2  0   0.252    7.0316   2.2775  -2.0632
 Z75  H9A   H  HCH2  0   0.260    5.7030   2.4139  -0.9453
 Z75  H10   H  HCH2  0   0.227    7.3265   3.0507   0.8767
 Z75  H10A  H  HCH2  0   0.231    8.6374   2.9566  -0.2778
 Z75  H11   H  HCH3  0   0.222    6.2359   4.8514  -0.4951
 Z75  H11A  H  HCH3  0   0.236    7.8735   5.3104  -0.0392
 Z75  H11B  H  HCH3  0   0.224    7.5416   4.7464  -1.6728
 Z75  H12   H  HCH2  0   0.231    7.3117  -1.2017  -2.5132
 Z75  H12A  H  HCH2  0   0.223    7.7100   0.3626  -3.1977
 Z75  H13   H  HCH3  0   0.221   10.1609  -0.1924  -3.0503
 Z75  H13A  H  HCH3  0   0.222    9.7580  -1.7670  -2.3706
 Z75  H13B  H  HCH3  0   0.234    9.2934  -1.3758  -4.0221
 Z75  H14   H  HCH3  0   0.255    3.6426   4.2125   2.5254
 Z75  H14A  H  HCH3  0   0.249    2.7595   3.1600   3.6204
 Z75  H14B  H  HCH3  0   0.249    4.5240   3.1374   3.6004
 Z75  H16   H  HCH1  0   0.270   -1.2712  -0.4573  -0.8812
 Z75  H17   H  HCH1  0   0.242   -2.1146   1.7456  -0.4937
 Z75  H18   H  HCH2  0   0.251   -1.7293  -1.0128   2.0869
 Z75  H18A  H  HCH2  0   0.277   -2.5540  -1.7738   0.7306
 Z75  H20   H  HCR6  0   0.275    0.5917  -1.5949   2.6503
 Z75  H22   H  HCR6  0   0.299    2.4438  -4.8427   0.5519
 Z75  H24   H  HCR6  0   0.270   -1.3411  -3.3224  -0.7831
 Z75  H25   H  HCH1  0   0.232   -4.1169  -0.1954   0.7330
 Z75  H26   H  HCH2  0   0.184   -4.4662   2.3557  -0.8930
 Z75  H26A  H  HCH2  0   0.237   -4.8452   2.1400   0.8186
 Z75  H28   H  HCH2  0   0.238   -7.1200  -0.0515  -1.8676
 Z75  H28A  H  HCH2  0   0.189   -5.8994   1.0274  -2.5461
 Z75  H29   H  HCH2  0   0.240   -5.0674  -1.2687  -2.6123
 Z75  H29A  H  HCH2  0   0.223   -5.4255  -1.5089  -0.9080
 Z75  H30   H  HCH2  0   0.250   -6.9608   2.7592   0.4590
 Z75  H30A  H  HCH2  0   0.211   -7.0422   2.8125  -1.2943
 Z75  H32   H  HCR6  0   0.243   -8.0542   0.1038   1.1111
 Z75  H33   H  HCR6  0   0.251  -10.3580  -0.7600   1.2757
 Z75  H34   H  HCR6  0   0.253  -12.1552   0.2163  -0.1228
 Z75  H35   H  HCR6  0   0.253  -11.6209   2.0624  -1.6857
 Z75  H36   H  HCR6  0   0.247   -9.3190   2.9232  -1.8410
 Z75  C30   C  CH2   0  -0.319   -7.1301   2.1372  -0.4263

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
 Z75  C2   C1    aromatic  1.390  0.020  1.390
 Z75  C1   C6    aromatic  1.391  0.020  1.391
 Z75  C1   H1    single    0.930  0.020  1.080
 Z75  F1   C21   single    1.340  0.020  1.340
 Z75  C9   N1    single    1.456  0.020  1.456
 Z75  C8   N1    single    1.456  0.020  1.456
 Z75  N1   C7    single    1.348  0.020  1.348
 Z75  C7   O1    double    1.224  0.020  1.224
 Z75  C7   C2    single    1.499  0.020  1.499
 Z75  C3   C2    aromatic  1.387  0.020  1.387
 Z75  F2   C23   single    1.341  0.020  1.341
 Z75  C16  N2    single    1.446  0.020  1.446
 Z75  N2   C15   single    1.345  0.020  1.345
 Z75  N2   HN2   single    0.860  0.020  1.020
 Z75  O2   C15   double    1.222  0.020  1.222
 Z75  C3   C4    aromatic  1.390  0.020  1.390
 Z75  C3   H3    single    0.930  0.020  1.080
 Z75  C25  N3    single    1.453  0.020  1.453
 Z75  N3   C29   single    1.453  0.020  1.453
 Z75  N3   HN3   single    0.890  0.020  1.040
 Z75  O3   C17   single    1.412  0.020  1.412
 Z75  O3   HO3   single    0.850  0.020  0.980
 Z75  C15  C4    single    1.499  0.020  1.499
 Z75  C4   C5    aromatic  1.392  0.020  1.392
 Z75  C26  N4    single    1.450  0.020  1.450
 Z75  C30  N4    single    1.447  0.020  1.447
 Z75  N4   C28   single    1.451  0.020  1.451
 Z75  C5   C6    aromatic  1.391  0.020  1.391
 Z75  C5   H5    single    0.930  0.020  1.080
 Z75  C6   C14   single    1.500  0.020  1.500
 Z75  C12  C8    single    1.525  0.020  1.525
 Z75  C8   H8    single    0.970  0.020  1.090
 Z75  C8   H8A   single    0.970  0.020  1.090
 Z75  C10  C9    single    1.524  0.020  1.524
 Z75  C9   H9    single    0.970  0.020  1.090
 Z75  C9   H9A   single    0.970  0.020  1.090
 Z75  C10  C11   single    1.522  0.020  1.522
 Z75  C10  H10   single    0.970  0.020  1.090
 Z75  C10  H10A  single    0.970  0.020  1.090
 Z75  C11  H11   single    0.970  0.020  1.090
 Z75  C11  H11A  single    0.970  0.020  1.090
 Z75  C11  H11B  single    0.970  0.020  1.090
 Z75  C12  C13   single    1.522  0.020  1.522
 Z75  C12  H12   single    0.970  0.020  1.090
 Z75  C12  H12A  single    0.970  0.020  1.090
 Z75  C13  H13   single    0.970  0.020  1.090
 Z75  C13  H13A  single    0.970  0.020  1.090
 Z75  C13  H13B  single    0.970  0.020  1.090
 Z75  C14  H14   single    0.970  0.020  1.090
 Z75  C14  H14A  single    0.970  0.020  1.090
 Z75  C14  H14B  single    0.970  0.020  1.090
 Z75  C18  C16   single    1.538  0.020  1.538
 Z75  C16  C17   single    1.536  0.020  1.536
 Z75  C16  H16   single    0.970  0.020  1.090
 Z75  C17  C25   single    1.529  0.020  1.529
 Z75  C17  H17   single    0.970  0.020  1.090
 Z75  C19  C18   single    1.500  0.020  1.500
 Z75  C18  H18   single    0.970  0.020  1.090
 Z75  C18  H18A  single    0.970  0.020  1.090
 Z75  C24  C19   aromatic  1.392  0.020  1.392
 Z75  C20  C19   aromatic  1.391  0.020  1.391
 Z75  C21  C20   aromatic  1.381  0.020  1.381
 Z75  C20  H20   single    0.930  0.020  1.080
 Z75  C22  C21   aromatic  1.381  0.020  1.381
 Z75  C22  C23   aromatic  1.382  0.020  1.382
 Z75  C22  H22   single    0.930  0.020  1.080
 Z75  C23  C24   aromatic  1.379  0.020  1.379
 Z75  C24  H24   single    0.930  0.020  1.080
 Z75  C26  C25   single    1.528  0.020  1.528
 Z75  C25  H25   single    0.970  0.020  1.090
 Z75  C26  H26   single    0.970  0.020  1.090
 Z75  C26  H26A  single    0.970  0.020  1.090
 Z75  C28  C29   single    1.520  0.020  1.520
 Z75  C28  H28   single    0.970  0.020  1.090
 Z75  C28  H28A  single    0.970  0.020  1.090
 Z75  C29  H29   single    0.970  0.020  1.090
 Z75  C29  H29A  single    0.970  0.020  1.090
 Z75  C31  C30   single    1.508  0.020  1.508
 Z75  C30  H30   single    0.970  0.020  1.090
 Z75  C30  H30A  single    0.970  0.020  1.090
 Z75  C36  C31   aromatic  1.391  0.020  1.391
 Z75  C31  C32   aromatic  1.394  0.020  1.394
 Z75  C33  C32   aromatic  1.387  0.020  1.387
 Z75  C32  H32   single    0.930  0.020  1.080
 Z75  C34  C33   aromatic  1.391  0.020  1.391
 Z75  C33  H33   single    0.930  0.020  1.080
 Z75  C35  C34   aromatic  1.387  0.020  1.387
 Z75  C34  H34   single    0.930  0.020  1.080
 Z75  C35  C36   aromatic  1.390  0.020  1.390
 Z75  C35  H35   single    0.930  0.020  1.080
 Z75  C36  H36   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
 Z75  H1    C1   C6    119.06  3.000
 Z75  H1    C1   C2    119.93  3.000
 Z75  C6    C1   C2    121.00  3.000
 Z75  C9    N1   C8    115.90  3.000
 Z75  C8    N1   C7    118.57  3.000
 Z75  C9    N1   C7    124.54  3.000
 Z75  C7    C2   C3    118.38  3.000
 Z75  C3    C2   C1    119.74  3.000
 Z75  C7    C2   C1    121.76  3.000
 Z75  HN2   N2   C16   115.63  3.000
 Z75  HN2   N2   C15   119.22  3.000
 Z75  C16   N2   C15   123.78  3.000
 Z75  H3    C3   C4    119.67  3.000
 Z75  H3    C3   C2    120.11  3.000
 Z75  C4    C3   C2    120.22  3.000
 Z75  HN3   N3   C29   108.90  3.000
 Z75  HN3   N3   C25   109.32  3.000
 Z75  C29   N3   C25   111.00  3.000
 Z75  HO3   O3   C17   109.30  3.000
 Z75  C15   C4   C5    123.39  3.000
 Z75  C5    C4   C3    119.27  3.000
 Z75  C15   C4   C3    117.34  3.000
 Z75  C30   N4   C28   111.88  3.000
 Z75  C28   N4   C26   111.20  3.000
 Z75  C30   N4   C26   111.97  3.000
 Z75  H5    C5   C6    117.66  3.000
 Z75  H5    C5   C4    121.02  3.000
 Z75  C6    C5   C4    121.30  3.000
 Z75  C14   C6   C5    120.70  3.000
 Z75  C14   C6   C1    120.84  3.000
 Z75  C5    C6   C1    118.44  3.000
 Z75  C2    C7   O1    119.15  3.000
 Z75  C2    C7   N1    117.99  3.000
 Z75  O1    C7   N1    122.85  3.000
 Z75  H8A   C8   H8    106.46  3.000
 Z75  H8A   C8   C12   110.11  3.000
 Z75  H8    C8   C12   109.72  3.000
 Z75  H8A   C8   N1    109.41  3.000
 Z75  H8    C8   N1    107.62  3.000
 Z75  C12   C8   N1    113.27  3.000
 Z75  H9A   C9   H9    105.78  3.000
 Z75  H9A   C9   C10   109.84  3.000
 Z75  H9    C9   C10   109.28  3.000
 Z75  H9A   C9   N1    109.62  3.000
 Z75  H9    C9   N1    108.03  3.000
 Z75  C10   C9   N1    113.96  3.000
 Z75  H10A  C10  H10   106.35  3.000
 Z75  H10A  C10  C11   109.61  3.000
 Z75  H10   C10  C11   109.88  3.000
 Z75  H10A  C10  C9    110.06  3.000
 Z75  H10   C10  C9    109.70  3.000
 Z75  C11   C10  C9    111.13  3.000
 Z75  H11B  C11  H11A  107.60  3.000
 Z75  H11B  C11  H11   107.61  3.000
 Z75  H11A  C11  H11   107.66  3.000
 Z75  H11B  C11  C10   111.34  3.000
 Z75  H11A  C11  C10   111.21  3.000
 Z75  H11   C11  C10   111.22  3.000
 Z75  H12A  C12  H12   106.70  3.000
 Z75  H12A  C12  C13   109.66  3.000
 Z75  H12   C12  C13   109.88  3.000
 Z75  H12A  C12  C8    109.49  3.000
 Z75  H12   C12  C8    109.45  3.000
 Z75  C13   C12  C8    111.53  3.000
 Z75  H13B  C13  H13A  107.54  3.000
 Z75  H13B  C13  H13   107.57  3.000
 Z75  H13A  C13  H13   107.62  3.000
 Z75  H13B  C13  C12   111.20  3.000
 Z75  H13A  C13  C12   111.29  3.000
 Z75  H13   C13  C12   111.42  3.000
 Z75  H14B  C14  H14A  108.22  3.000
 Z75  H14B  C14  H14   107.37  3.000
 Z75  H14A  C14  H14   107.33  3.000
 Z75  H14B  C14  C6    111.46  3.000
 Z75  H14A  C14  C6    111.47  3.000
 Z75  H14   C14  C6    110.79  3.000
 Z75  C4    C15  O2    120.57  3.000
 Z75  C4    C15  N2    116.18  3.000
 Z75  O2    C15  N2    123.25  3.000
 Z75  H16   C16  C18   108.20  3.000
 Z75  H16   C16  C17   108.14  3.000
 Z75  C18   C16  C17   113.31  3.000
 Z75  H16   C16  N2    107.82  3.000
 Z75  C17   C16  N2    108.78  3.000
 Z75  C18   C16  N2    110.42  3.000
 Z75  H17   C17  C25   108.47  3.000
 Z75  H17   C17  C16   106.50  3.000
 Z75  C25   C17  C16   113.00  3.000
 Z75  H17   C17  O3    105.22  3.000
 Z75  C25   C17  O3    111.68  3.000
 Z75  C16   C17  O3    111.48  3.000
 Z75  H18A  C18  H18   107.42  3.000
 Z75  H18A  C18  C19   109.91  3.000
 Z75  H18   C18  C19   109.74  3.000
 Z75  H18A  C18  C16   108.50  3.000
 Z75  H18   C18  C16   110.23  3.000
 Z75  C19   C18  C16   110.97  3.000
 Z75  C24   C19  C20   119.60  3.000
 Z75  C20   C19  C18   120.42  3.000
 Z75  C24   C19  C18   119.88  3.000
 Z75  H20   C20  C21   119.85  3.000
 Z75  H20   C20  C19   121.11  3.000
 Z75  C21   C20  C19   119.04  3.000
 Z75  C22   C21  C20   122.89  3.000
 Z75  C22   C21  F1    118.30  3.000
 Z75  C20   C21  F1    118.81  3.000
 Z75  H22   C22  C23   121.74  3.000
 Z75  H22   C22  C21   121.74  3.000
 Z75  C23   C22  C21   116.52  3.000
 Z75  C24   C23  C22   122.92  3.000
 Z75  C24   C23  F2    118.90  3.000
 Z75  C22   C23  F2    118.18  3.000
 Z75  H24   C24  C23   120.24  3.000
 Z75  H24   C24  C19   120.74  3.000
 Z75  C23   C24  C19   119.02  3.000
 Z75  H25   C25  C26   106.96  3.000
 Z75  H25   C25  C17   108.71  3.000
 Z75  C26   C25  C17   111.71  3.000
 Z75  H25   C25  N3    106.67  3.000
 Z75  C26   C25  N3    112.48  3.000
 Z75  C17   C25  N3    110.07  3.000
 Z75  H26A  C26  H26   106.88  3.000
 Z75  H26A  C26  C25   110.21  3.000
 Z75  H26   C26  C25   109.03  3.000
 Z75  H26A  C26  N4    108.57  3.000
 Z75  H26   C26  N4    111.99  3.000
 Z75  C25   C26  N4    110.10  3.000
 Z75  H28A  C28  H28   106.81  3.000
 Z75  H28A  C28  C29   109.52  3.000
 Z75  H28   C28  C29   109.55  3.000
 Z75  H28A  C28  N4    111.10  3.000
 Z75  H28   C28  N4    109.35  3.000
 Z75  C29   C28  N4    110.43  3.000
 Z75  H29A  C29  H29   107.09  3.000
 Z75  H29A  C29  C28   109.24  3.000
 Z75  H29   C29  C28   109.79  3.000
 Z75  H29A  C29  N3    108.29  3.000
 Z75  H29   C29  N3    108.96  3.000
 Z75  C28   C29  N3    113.28  3.000
 Z75  C36   C31  C32   118.67  3.000
 Z75  C32   C31  C30   120.46  3.000
 Z75  C36   C31  C30   120.86  3.000
 Z75  H32   C32  C33   120.04  3.000
 Z75  H32   C32  C31   119.28  3.000
 Z75  C33   C32  C31   120.67  3.000
 Z75  H33   C33  C34   120.03  3.000
 Z75  H33   C33  C32   119.72  3.000
 Z75  C34   C33  C32   120.25  3.000
 Z75  H34   C34  C35   120.28  3.000
 Z75  H34   C34  C33   120.24  3.000
 Z75  C35   C34  C33   119.48  3.000
 Z75  H35   C35  C36   119.75  3.000
 Z75  H35   C35  C34   120.16  3.000
 Z75  C36   C35  C34   120.08  3.000
 Z75  H36   C36  C35   119.56  3.000
 Z75  H36   C36  C31   119.59  3.000
 Z75  C35   C36  C31   120.85  3.000
 Z75  H30A  C30  H30   106.03  3.000
 Z75  H30A  C30  C31   109.35  3.000
 Z75  H30   C30  C31   108.62  3.000
 Z75  H30A  C30  N4    112.07  3.000
 Z75  H30   C30  N4    107.97  3.000
 Z75  C31   C30  N4    112.53  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
 Z75  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 Z75  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 Z75  CONST_03  C5   C6   C1   C2      0.00   0.0  0
 Z75  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 Z75  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 Z75  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 Z75  CONST_07  C22  C23  C24  C19     0.00   0.0  0
 Z75  CONST_08  C22  C21  C20  C19     0.00   0.0  0
 Z75  CONST_09  C23  C24  C19  C20     0.00   0.0  0
 Z75  CONST_10  C23  C22  C21  C20     0.00   0.0  0
 Z75  CONST_11  C24  C19  C20  C21     0.00   0.0  0
 Z75  CONST_12  C24  C23  C22  C21     0.00   0.0  0
 Z75  CONST_13  C34  C35  C36  C31     0.00   0.0  0
 Z75  CONST_14  C34  C33  C32  C31     0.00   0.0  0
 Z75  CONST_15  C35  C36  C31  C32     0.00   0.0  0
 Z75  CONST_16  C35  C34  C33  C32     0.00   0.0  0
 Z75  CONST_17  C36  C31  C32  C33     0.00   0.0  0
 Z75  CONST_18  C36  C35  C34  C33     0.00   0.0  0
 Z75  CONST_19  C19  C20  C21  F1    180.00   0.0  0
 Z75  CONST_20  C23  C22  C21  F1    180.00   0.0  0
 Z75  CONST_21  C14  C6   C1   C2    180.00   0.0  0
 Z75  CONST_22  C15  C4   C3   C2    180.00   0.0  0
 Z75  CONST_23  C21  C22  C23  F2    180.00   0.0  0
 Z75  CONST_24  C19  C24  C23  F2    180.00   0.0  0
 Z75  CONST_25  C7   C2   C3   C4    180.00   0.0  0
 Z75  CONST_26  C14  C6   C5   C4    180.00   0.0  0
 Z75  CONST_27  C7   C2   C1   C6    180.00   0.0  0
 Z75  CONST_28  C15  C4   C5   C6    180.00   0.0  0
 Z75  CONST_29  C23  C24  C19  C18   180.00   0.0  0
 Z75  CONST_30  C21  C20  C19  C18   180.00   0.0  0
 Z75  CONST_31  C35  C36  C31  C30   180.00   0.0  0
 Z75  CONST_32  C33  C32  C31  C30   180.00   0.0  0
 Z75  CONST_33  H3   C3   C2   C1    180.00   0.0  0
 Z75  CONST_34  H5   C5   C6   C1    180.00   0.0  0
 Z75  CONST_35  H1   C1   C2   C3    180.00   0.0  0
 Z75  CONST_36  H24  C24  C19  C20   180.00   0.0  0
 Z75  CONST_37  H22  C22  C21  C20   180.00   0.0  0
 Z75  CONST_38  H20  C20  C21  C22   180.00   0.0  0
 Z75  CONST_39  H35  C35  C36  C31   180.00   0.0  0
 Z75  CONST_40  H33  C33  C32  C31   180.00   0.0  0
 Z75  CONST_41  H36  C36  C31  C32   180.00   0.0  0
 Z75  CONST_42  H34  C34  C33  C32   180.00   0.0  0
 Z75  CONST_43  H32  C32  C33  C34   180.00   0.0  0
 Z75  CONST_44  C9   N1   C7   C2      0.00   0.0  0
 Z75  CONST_45  C8   N1   C7   C2    180.00   0.0  0
 Z75  CONST_46  C16  N2   C15  C4    180.00   0.0  0
 Z75  CONST_47  HN2  N2   C15  C4      0.00   0.0  0
 Z75  CONST_48  C9   N1   C7   O1    180.00   0.0  0
 Z75  CONST_49  C8   N1   C7   O1      0.00   0.0  0
 Z75  CONST_50  C16  N2   C15  O2      0.00   0.0  0
 Z75  Var_01    N4   C28  C29  N3    -54.12  30.0  1
 Z75  Var_02    C28  C29  N3   C25    51.79  30.0  1
 Z75  Var_03    C28  N4   C26  C25   -57.81  30.0  1
 Z75  Var_04    C29  C28  N4   C26    56.94  30.0  1
 Z75  Var_05    C36  C31  C30  N4   -137.27  30.0  2
 Z75  Var_06    C31  C30  N4   C26  -164.51  30.0  2
 Z75  Var_07    N1   C7   C2   C1    -61.25  30.0  2
 Z75  Var_08    C3   C4   C15  N2    161.57  30.0  2
 Z75  Var_09    C24  C19  C18  C16   -84.62  30.0  2
 Z75  Var_10    H14  C14  C6   C1     92.13  30.0  2
 Z75  Var_11    C11  C10  C9   N1   -179.26  30.0  2
 Z75  Var_12    C13  C12  C8   N1    176.38  30.0  1
 Z75  Var_13    C10  C9   N1   C7    113.24  30.0  2
 Z75  Var_14    C12  C8   N1   C7     83.55  30.0  2
 Z75  Var_15    H13  C13  C12  C8    -59.76  30.0  3
 Z75  Var_16    H11  C11  C10  C9     60.60  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
 Z75  chir_01  C16  N2  C18  C17  negativ
 Z75  chir_02  C17  O3  C16  C25  negativ
 Z75  chir_03  C25  N3  C17  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
 Z75  plan-1  C1   0.020
 Z75  plan-1  C2   0.020
 Z75  plan-1  C3   0.020
 Z75  plan-1  C4   0.020
 Z75  plan-1  C5   0.020
 Z75  plan-1  C6   0.020
 Z75  plan-1  C7   0.020
 Z75  plan-1  C14  0.020
 Z75  plan-1  C15  0.020
 Z75  plan-1  H1   0.020
 Z75  plan-1  H3   0.020
 Z75  plan-1  H5   0.020
 Z75  plan-2  F1   0.020
 Z75  plan-2  F2   0.020
 Z75  plan-2  C18  0.020
 Z75  plan-2  C19  0.020
 Z75  plan-2  C20  0.020
 Z75  plan-2  C21  0.020
 Z75  plan-2  C22  0.020
 Z75  plan-2  C23  0.020
 Z75  plan-2  C24  0.020
 Z75  plan-2  H20  0.020
 Z75  plan-2  H22  0.020
 Z75  plan-2  H24  0.020
 Z75  plan-3  C31  0.020
 Z75  plan-3  C32  0.020
 Z75  plan-3  C33  0.020
 Z75  plan-3  C34  0.020
 Z75  plan-3  C35  0.020
 Z75  plan-3  C36  0.020
 Z75  plan-3  H32  0.020
 Z75  plan-3  H33  0.020
 Z75  plan-3  H34  0.020
 Z75  plan-3  H35  0.020
 Z75  plan-3  H36  0.020
 Z75  plan-3  C30  0.020
 Z75  plan-4  N2   0.020
 Z75  plan-4  O2   0.020
 Z75  plan-4  C4   0.020
 Z75  plan-4  C15  0.020
 Z75  plan-4  C16  0.020
 Z75  plan-4  HN2  0.020
 Z75  plan-5  N1   0.020
 Z75  plan-5  O1   0.020
 Z75  plan-5  C2   0.020
 Z75  plan-5  C7   0.020
 Z75  plan-5  C8   0.020
 Z75  plan-5  C9   0.020

