# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 19:57:26 2020
#   Inital geometry file: a 143 line input string
#   Ligand name: (2~{R})-1-[(~{E})-(3-cyclopentyloxy-4-methoxy-phenyl)methylideneamino]oxy-3-[(2~{R},6~{S})-2,6-dimethylmorpholin-4-yl]propan-2-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(\C=N\OC[C@H](O)CN2C[C@H](C)O[C@H](C)C2)cc1OC3CCCC3
#
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
 CZT  CZT  (2~{R})-1-[(~{E})-(3-cyclopentyloxy-4-methoxy-phenyl)methylideneamino]oxy-3-[(2~{R},6~{S})-2,6-dimethylmorpholin-4-yl]propan-2-ol  ligand  63  29  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CZT
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
 CZT  C10  C  CH1   0   0.016  -6.0235  -1.5067  -0.2793
 CZT  C13  C  CH2   0  -0.457  -7.2797  -3.5474  -0.3655
 CZT  C15  C  CR6   0   0.294  -5.1460   2.0269  -0.0160
 CZT  C17  C  CR16  0  -0.367  -4.0367   2.8599   0.0432
 CZT  C20  C  CH1   0   0.034   8.0510   0.1072   0.8096
 CZT  C21  C  CH3   0  -0.686   9.3141   0.8989   1.0731
 CZT  C22  C  CH2   0  -0.307   4.5851   0.9818  -0.3354
 CZT  C01  C  CH3   0  -0.685   7.6485  -2.7132  -1.4981
 CZT  C02  C  CH1   0   0.037   7.2240  -1.6884  -0.4677
 CZT  C03  C  CH2   0  -0.285   6.0765  -0.8237  -0.9680
 CZT  N01  N  NT    0  -0.471   5.7473   0.1910   0.0182
 CZT  C04  C  CH1   0  -0.017   3.3131   0.1653  -0.0888
 CZT  C05  C  CH2   0  -0.125   2.1080   1.0773  -0.1194
 CZT  O01  O  O2    0  -0.405   0.9487   0.2660  -0.0617
 CZT  N02  N  N     0  -0.103  -0.1751   1.0391  -0.0561
 CZT  C07  C  CR6   0   0.057  -2.5581   0.9631  -0.0515
 CZT  C08  C  CR16  0  -0.438  -3.6749   0.1203  -0.1109
 CZT  C09  C  CR6   0   0.346  -4.9606   0.6306  -0.0970
 CZT  O02  O  O2    0  -0.478  -6.0909  -0.0947  -0.1671
 CZT  C11  C  CH2   0  -0.476  -5.7279  -2.2403   1.0271
 CZT  C12  C  CH2   0  -0.454  -6.2060  -3.6703   0.7457
 CZT  C14  C  CH2   0  -0.459  -7.3874  -2.0511  -0.6779
 CZT  C16  C  CH3   0  -0.439  -6.6761   3.8311   0.0721
 CZT  C18  C  CR16  0  -0.306  -2.7514   2.3351   0.0252
 CZT  O04  O  OH1   0  -0.681   3.4004  -0.4785   1.1583
 CZT  C19  C  CH2   0  -0.272   6.9169   0.9949   0.3209
 CZT  O05  O  O2    0  -0.496   8.3462  -0.8878  -0.1521
 CZT  H11  H  HCH1  0   0.227  -5.2879  -1.7842  -1.0458
 CZT  H17  H  HCH2  0   0.234  -6.9718  -4.1007  -1.2538
 CZT  H16  H  HCH2  0   0.238  -8.2401  -3.9594  -0.0571
 CZT  H23  H  HCR6  0   0.286  -4.1573   3.9328   0.1049
 CZT  H34  H  HCH1  0   0.202   7.7213  -0.3750   1.7434
 CZT  H33  H  HCH3  0   0.232   9.1293   1.6613   1.8298
 CZT  H31  H  HCH3  0   0.241  10.1117   0.2535   1.4419
 CZT  H29  H  HCH2  0   0.244   4.5741   1.8630   0.3137
 CZT  H30  H  HCH2  0   0.223   4.6106   1.3436  -1.3734
 CZT  H03  H  HCH3  0   0.241   8.4695  -3.3258  -1.1249
 CZT  H02  H  HCH3  0   0.231   6.8171  -3.3787  -1.7311
 CZT  H01  H  HCH3  0   0.227   7.9695  -2.2346  -2.4247
 CZT  H04  H  HCH1  0   0.202   6.8792  -2.2061   0.4411
 CZT  H06  H  HCH2  0   0.206   6.3475  -0.3700  -1.9368
 CZT  H05  H  HCH2  0   0.247   5.2105  -1.4659  -1.1425
 CZT  H28  H  HCH1  0   0.210   3.1981  -0.5720  -0.8987
 CZT  H07  H  HCH2  0   0.216   2.1384   1.7706   0.7286
 CZT  H08  H  HCH2  0   0.217   2.1176   1.6676  -1.0429
 CZT  H10  H  HCR6  0   0.276  -3.5109  -0.9478  -0.1654
 CZT  H13  H  HCH2  0   0.245  -4.6827  -2.1995   1.3347
 CZT  H12  H  HCH2  0   0.235  -6.3210  -1.7824   1.8238
 CZT  H14  H  HCH2  0   0.239  -6.5957  -4.1418   1.6474
 CZT  H15  H  HCH2  0   0.234  -5.3746  -4.2883   0.4040
 CZT  H18  H  HCH2  0   0.232  -8.1523  -1.5809  -0.0536
 CZT  H19  H  HCH2  0   0.245  -7.6369  -1.8470  -1.7197
 CZT  H20  H  HCH3  0   0.230  -6.2736   4.2710   0.9884
 CZT  H21  H  HCH3  0   0.230  -6.2668   4.3693  -0.7870
 CZT  H22  H  HCH3  0   0.261  -7.7570   3.9462   0.0742
 CZT  H24  H  HCR6  0   0.255  -1.9056   3.0071   0.0755
 CZT  H27  H  HOH1  0   0.436   4.3539  -0.5970   1.3045
 CZT  H25  H  HCH2  0   0.245   6.6642   1.7158   1.1016
 CZT  H26  H  HCH2  0   0.199   7.2573   1.5665  -0.5590
 CZT  O03  O  O2    0  -0.457  -6.4223   2.4423  -0.0042
 CZT  C06  C  C1    0  -0.078  -1.2372   0.3430  -0.0685
 CZT  H32  H  HCH3  0   0.227   9.6664   1.3982   0.1691
 CZT  H09  H  H     0   0.246  -1.2000  -0.7469  -0.0907

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
 CZT  C16  O03  single    1.414  0.020  1.414
 CZT  C17  C18  aromatic  1.388  0.020  1.388
 CZT  C17  C15  aromatic  1.389  0.020  1.389
 CZT  C18  C07  aromatic  1.388  0.020  1.388
 CZT  O03  C15  single    1.342  0.020  1.342
 CZT  C15  C09  aromatic  1.411  0.020  1.411
 CZT  C07  C06  single    1.459  0.020  1.459
 CZT  C07  C08  aromatic  1.400  0.020  1.400
 CZT  C06  N02  double    1.270  0.020  1.270
 CZT  C09  C08  aromatic  1.383  0.020  1.383
 CZT  C09  O02  single    1.345  0.020  1.345
 CZT  N02  O01  single    1.364  0.020  1.364
 CZT  O01  C05  single    1.416  0.020  1.416
 CZT  O02  C10  single    1.418  0.020  1.418
 CZT  O04  C04  single    1.406  0.020  1.406
 CZT  C05  C04  single    1.512  0.020  1.512
 CZT  C04  C22  single    1.531  0.020  1.531
 CZT  C10  C14  single    1.522  0.020  1.522
 CZT  C10  C11  single    1.527  0.020  1.527
 CZT  C14  C13  single    1.532  0.020  1.532
 CZT  C13  C12  single    1.550  0.020  1.550
 CZT  C22  N01  single    1.450  0.020  1.450
 CZT  C11  C12  single    1.534  0.020  1.534
 CZT  N01  C03  single    1.453  0.020  1.453
 CZT  N01  C19  single    1.451  0.020  1.451
 CZT  C03  C02  single    1.521  0.020  1.521
 CZT  C19  C20  single    1.521  0.020  1.521
 CZT  C02  C01  single    1.514  0.020  1.514
 CZT  C02  O05  single    1.414  0.020  1.414
 CZT  C20  O05  single    1.415  0.020  1.415
 CZT  C20  C21  single    1.514  0.020  1.514
 CZT  C10  H11  single    0.970  0.020  1.090
 CZT  C13  H17  single    0.970  0.020  1.090
 CZT  C13  H16  single    0.970  0.020  1.090
 CZT  C17  H23  single    0.930  0.020  1.080
 CZT  C20  H34  single    0.970  0.020  1.090
 CZT  C21  H32  single    0.970  0.020  1.090
 CZT  C21  H33  single    0.970  0.020  1.090
 CZT  C21  H31  single    0.970  0.020  1.090
 CZT  C22  H29  single    0.970  0.020  1.090
 CZT  C22  H30  single    0.970  0.020  1.090
 CZT  C01  H03  single    0.970  0.020  1.090
 CZT  C01  H02  single    0.970  0.020  1.090
 CZT  C01  H01  single    0.970  0.020  1.090
 CZT  C02  H04  single    0.970  0.020  1.090
 CZT  C03  H06  single    0.970  0.020  1.090
 CZT  C03  H05  single    0.970  0.020  1.090
 CZT  C04  H28  single    0.970  0.020  1.090
 CZT  C05  H07  single    0.970  0.020  1.090
 CZT  C05  H08  single    0.970  0.020  1.090
 CZT  C06  H09  single    0.930  0.020  1.080
 CZT  C08  H10  single    0.930  0.020  1.080
 CZT  C11  H13  single    0.970  0.020  1.090
 CZT  C11  H12  single    0.970  0.020  1.090
 CZT  C12  H14  single    0.970  0.020  1.090
 CZT  C12  H15  single    0.970  0.020  1.090
 CZT  C14  H18  single    0.970  0.020  1.090
 CZT  C14  H19  single    0.970  0.020  1.090
 CZT  C16  H20  single    0.970  0.020  1.090
 CZT  C16  H21  single    0.970  0.020  1.090
 CZT  C16  H22  single    0.970  0.020  1.090
 CZT  C18  H24  single    0.930  0.020  1.080
 CZT  O04  H27  single    0.850  0.020  0.980
 CZT  C19  H25  single    0.970  0.020  1.090
 CZT  C19  H26  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
 CZT  H11  C10  C14  109.10  3.000
 CZT  H11  C10  C11  110.25  3.000
 CZT  C14  C10  C11  103.05  3.000
 CZT  H11  C10  O02  109.80  3.000
 CZT  C11  C10  O02  114.82  3.000
 CZT  C14  C10  O02  109.53  3.000
 CZT  H16  C13  H17  106.71  3.000
 CZT  H16  C13  C14  111.41  3.000
 CZT  H17  C13  C14  110.43  3.000
 CZT  H16  C13  C12  112.19  3.000
 CZT  H17  C13  C12  110.36  3.000
 CZT  C14  C13  C12  105.80  3.000
 CZT  O03  C15  C09  115.58  3.000
 CZT  C09  C15  C17  119.42  3.000
 CZT  O03  C15  C17  125.00  3.000
 CZT  H23  C17  C18  118.62  3.000
 CZT  H23  C17  C15  120.57  3.000
 CZT  C18  C17  C15  120.81  3.000
 CZT  H34  C20  O05  109.32  3.000
 CZT  H34  C20  C19  107.74  3.000
 CZT  O05  C20  C19  110.34  3.000
 CZT  H34  C20  C21  109.34  3.000
 CZT  O05  C20  C21  108.18  3.000
 CZT  C19  C20  C21  111.90  3.000
 CZT  H31  C21  H33  107.65  3.000
 CZT  H31  C21  H32  108.36  3.000
 CZT  H33  C21  H32  108.05  3.000
 CZT  H31  C21  C20  111.09  3.000
 CZT  H33  C21  C20  110.19  3.000
 CZT  H32  C21  C20  111.38  3.000
 CZT  H30  C22  H29  107.17  3.000
 CZT  H30  C22  C04  110.29  3.000
 CZT  H29  C22  C04  108.99  3.000
 CZT  H30  C22  N01  113.02  3.000
 CZT  H29  C22  N01  107.61  3.000
 CZT  C04  C22  N01  109.62  3.000
 CZT  H01  C01  H02  108.09  3.000
 CZT  H01  C01  H03  108.40  3.000
 CZT  H02  C01  H03  107.72  3.000
 CZT  H01  C01  C02  111.32  3.000
 CZT  H02  C01  C02  110.17  3.000
 CZT  H03  C01  C02  111.02  3.000
 CZT  H04  C02  O05  109.29  3.000
 CZT  H04  C02  C03  107.60  3.000
 CZT  O05  C02  C03  110.50  3.000
 CZT  H04  C02  C01  109.34  3.000
 CZT  O05  C02  C01  108.21  3.000
 CZT  C03  C02  C01  111.87  3.000
 CZT  H05  C03  H06  107.23  3.000
 CZT  H05  C03  N01  109.85  3.000
 CZT  H06  C03  N01  111.37  3.000
 CZT  H05  C03  C02  108.44  3.000
 CZT  H06  C03  C02  109.70  3.000
 CZT  N01  C03  C02  110.16  3.000
 CZT  C19  N01  C03  110.24  3.000
 CZT  C19  N01  C22  113.26  3.000
 CZT  C03  N01  C22  113.40  3.000
 CZT  H28  C04  O04  110.62  3.000
 CZT  H28  C04  C05  107.81  3.000
 CZT  O04  C04  C05  110.10  3.000
 CZT  H28  C04  C22  108.98  3.000
 CZT  C05  C04  C22  109.71  3.000
 CZT  O04  C04  C22  109.59  3.000
 CZT  H08  C05  H07  108.12  3.000
 CZT  H08  C05  O01  110.49  3.000
 CZT  H07  C05  O01  110.71  3.000
 CZT  H08  C05  C04  109.57  3.000
 CZT  H07  C05  C04  110.12  3.000
 CZT  O01  C05  C04  107.83  3.000
 CZT  N02  O01  C05  110.48  3.000
 CZT  C06  N02  O01  112.23  3.000
 CZT  C18  C07  C08  119.10  3.000
 CZT  C08  C07  C06  117.75  3.000
 CZT  C18  C07  C06  123.15  3.000
 CZT  H10  C08  C09  120.37  3.000
 CZT  H10  C08  C07  118.38  3.000
 CZT  C09  C08  C07  121.25  3.000
 CZT  O02  C09  C08  125.57  3.000
 CZT  O02  C09  C15  115.23  3.000
 CZT  C08  C09  C15  119.20  3.000
 CZT  C09  O02  C10  120.08  3.000
 CZT  H12  C11  H13  107.38  3.000
 CZT  H12  C11  C12  110.79  3.000
 CZT  H13  C11  C12  112.67  3.000
 CZT  H12  C11  C10  108.49  3.000
 CZT  H13  C11  C10  114.14  3.000
 CZT  C12  C11  C10  103.33  3.000
 CZT  H15  C12  H14  106.66  3.000
 CZT  H15  C12  C11  110.37  3.000
 CZT  H14  C12  C11  111.29  3.000
 CZT  H15  C12  C13  110.39  3.000
 CZT  H14  C12  C13  112.32  3.000
 CZT  C11  C12  C13  105.87  3.000
 CZT  H19  C14  H18  107.75  3.000
 CZT  H19  C14  C13  113.18  3.000
 CZT  H18  C14  C13  110.64  3.000
 CZT  H19  C14  C10  112.85  3.000
 CZT  H18  C14  C10  108.88  3.000
 CZT  C13  C14  C10  103.47  3.000
 CZT  H22  C16  H21  108.77  3.000
 CZT  H22  C16  H20  108.77  3.000
 CZT  H21  C16  H20  108.83  3.000
 CZT  H22  C16  O03  106.42  3.000
 CZT  H21  C16  O03  111.96  3.000
 CZT  H20  C16  O03  111.98  3.000
 CZT  H24  C18  C07  120.54  3.000
 CZT  H24  C18  C17  119.24  3.000
 CZT  C07  C18  C17  120.22  3.000
 CZT  H27  O04  C04  104.48  3.000
 CZT  H26  C19  H25  107.43  3.000
 CZT  H26  C19  N01  111.68  3.000
 CZT  H25  C19  N01  109.16  3.000
 CZT  H26  C19  C20  109.19  3.000
 CZT  H25  C19  C20  109.16  3.000
 CZT  N01  C19  C20  110.17  3.000
 CZT  C02  O05  C20  112.59  3.000
 CZT  C16  O03  C15  118.38  3.000
 CZT  H09  C06  C07  117.11  3.000
 CZT  H09  C06  N02  121.29  3.000
 CZT  C07  C06  N02  121.60  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
 CZT  CONST_01  C07  C18  C17  C15    0.00   0.0  0
 CZT  CONST_02  C07  C08  C09  C15    0.00   0.0  0
 CZT  CONST_03  C08  C07  C18  C17    0.00   0.0  0
 CZT  CONST_04  C08  C09  C15  C17    0.00   0.0  0
 CZT  CONST_05  C18  C17  C15  C09    0.00   0.0  0
 CZT  CONST_06  C18  C07  C08  C09    0.00   0.0  0
 CZT  CONST_07  C06  C07  C18  C17  180.00   0.0  0
 CZT  CONST_08  O02  C09  C15  C17  180.00   0.0  0
 CZT  CONST_09  C09  C08  C07  C06  180.00   0.0  0
 CZT  CONST_10  O02  C09  C08  C07  180.00   0.0  0
 CZT  CONST_11  O03  C15  C09  C08  180.00   0.0  0
 CZT  CONST_12  C18  C17  C15  O03  180.00   0.0  0
 CZT  CONST_13  H24  C18  C17  C15  180.00   0.0  0
 CZT  CONST_14  H10  C08  C09  C15  180.00   0.0  0
 CZT  CONST_15  H23  C17  C18  C07  180.00   0.0  0
 CZT  Var_01    C12  C13  C14  C10   25.62  30.0  1
 CZT  Var_02    C13  C12  C11  C10  -24.97  30.0  1
 CZT  Var_03    C03  N01  C19  C20  -57.15  30.0  1
 CZT  Var_04    C19  N01  C03  C02   56.91  30.0  1
 CZT  Var_05    C14  C13  C12  C11   -0.33  30.0  1
 CZT  Var_06    C15  C09  O02  C10  178.72  30.0  3
 CZT  Var_07    C04  C22  N01  C03   76.06  30.0  1
 CZT  Var_08    C18  C07  C06  N02   -2.27  30.0  1
 CZT  Var_09    C07  C06  N02  O01  179.35   0.0  2
 CZT  Var_10    H20  C16  O03  C15  -60.97  30.0  3
 CZT  Var_11    H07  C05  O01  N02   58.13  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
 CZT  chir_01  C10  O02  C14  C11  positiv
 CZT  chir_02  C20  C19  O05  C21  negativ
 CZT  chir_03  C02  O05  C01  C03  positiv
 CZT  chir_04  C04  O04  C05  C22  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
 CZT  plan-1  C15  0.020
 CZT  plan-1  C17  0.020
 CZT  plan-1  C07  0.020
 CZT  plan-1  C08  0.020
 CZT  plan-1  C09  0.020
 CZT  plan-1  O02  0.020
 CZT  plan-1  C18  0.020
 CZT  plan-1  H23  0.020
 CZT  plan-1  H10  0.020
 CZT  plan-1  H24  0.020
 CZT  plan-1  O03  0.020
 CZT  plan-1  C06  0.020
 CZT  plan-2  O01  0.020
 CZT  plan-2  N02  0.020
 CZT  plan-2  C07  0.020
 CZT  plan-2  C06  0.020
 CZT  plan-2  H09  0.020

