# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 25 17:49:45 2022
#   Inital geometry file: a 135 line input string
#   Ligand name: ~{N}-[(1~{S})-2-(1,3-benzodioxol-5-ylmethylamino)-1-(3-hydroxyphenyl)-2-oxidanylidene-ethyl]-~{N}-propyl-prop-2-enamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCN([C@H](C(=O)NCc1ccc2OCOc2c1)c3cccc(O)c3)C(=O)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
 UQZ  UQZ  ~{N}-[(1~{S})-2-(1,3-benzodioxol-5-ylmethylamino)-1-(3-hydroxyphenyl)-2-oxidanylidene-ethyl]-~{N}-propyl-prop-2-enamide  ligand  53  29  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UQZ
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
 UQZ  C1   C  C2    0  -0.463  21.2358  9.0808  -32.4709
 UQZ  O2   O  O     0  -0.510  19.5111  4.9715  -30.0596
 UQZ  O3   O  O     0  -0.454  25.2551  3.8248  -31.6549
 UQZ  C4   C  CH2   0  -0.369  18.6875  8.3234  -29.1585
 UQZ  C5   C  CH2   0  -0.428  17.4617  7.6330  -29.7445
 UQZ  C6   C  CH3   0  -0.659  17.4350  7.5522  -31.2626
 UQZ  C7   C  CH1   0  -0.196  20.3748  6.5680  -28.4571
 UQZ  C8   C  C     0   0.474  20.2553  5.1904  -29.1203
 UQZ  C9   C  CH2   0  -0.395  21.1558  2.8988  -29.0054
 UQZ  C10  C  CR6   0   0.023  22.5461  2.5923  -29.5025
 UQZ  C11  C  CR16  0  -0.255  23.1957  1.4421  -29.0815
 UQZ  C12  C  CR16  0  -0.302  24.4849  1.1124  -29.5224
 UQZ  C13  C  CR56  0   0.302  25.0811  1.9875  -30.3923
 UQZ  C2   C  C1    0  -0.273  20.4939  8.9223  -31.3799
 UQZ  C3   C  C     0   0.499  20.7874  7.8273  -30.4157
 UQZ  C14  C  CR56  0   0.221  24.4375  3.1396  -30.8204
 UQZ  C15  C  CR16  0  -0.323  23.1779  3.4735  -30.3966
 UQZ  O1   O  O     0  -0.535  21.7861  7.1288  -30.5626
 UQZ  N1   N  NT    0  -0.465  19.9532  7.6297  -29.3635
 UQZ  C16  C  CH2   0   0.095  26.3910  2.9994  -31.8753
 UQZ  O4   O  O     0  -0.498  26.3202  1.9344  -30.9384
 UQZ  C17  C  CR6   0   0.126  19.6772  6.6038  -27.1151
 UQZ  C18  C  CR16  0  -0.289  20.2074  7.4205  -26.1191
 UQZ  C19  C  CR16  0  -0.244  19.5892  7.4870  -24.8809
 UQZ  C20  C  CR16  0  -0.353  18.4504  6.7412  -24.6173
 UQZ  C21  C  CR6   0   0.373  17.9225  5.9179  -25.6086
 UQZ  O5   O  OH1   0  -0.663  16.8213  5.1657  -25.4206
 UQZ  C22  C  CR16  0  -0.319  18.5405  5.8503  -26.8556
 UQZ  H1   H  H     0   0.244  22.0628  8.4258  -32.7100
 UQZ  H2   H  H     0   0.262  21.0269  9.8817  -33.1670
 UQZ  H3   H  HCH2  0   0.270  18.5469  8.4502  -28.0866
 UQZ  H4   H  HCH2  0   0.290  18.7644  9.3352  -29.5512
 UQZ  H5   H  HCH2  0   0.224  16.5924  8.1980  -29.3961
 UQZ  H6   H  HCH2  0   0.249  17.3610  6.6325  -29.3205
 UQZ  H7   H  HCH3  0   0.266  16.5154  7.0754  -31.6036
 UQZ  H8   H  HCH3  0   0.205  17.4787  8.5430  -31.7169
 UQZ  H9   H  HCH3  0   0.217  18.2676  6.9653  -31.6497
 UQZ  H10  H  HCH1  0   0.267  21.4372  6.7261  -28.2512
 UQZ  H11  H  HCH2  0   0.290  20.4179  2.7483  -29.7933
 UQZ  H12  H  HCH2  0   0.216  20.9021  2.2098  -28.1969
 UQZ  H13  H  HCR6  0   0.259  22.6996  0.7764  -28.3857
 UQZ  H14  H  HCR6  0   0.267  24.9836  0.2163  -29.1785
 UQZ  H15  H  H     0   0.288  19.6761  9.6052  -31.2039
 UQZ  H16  H  HCR6  0   0.278  22.6975  4.3860  -30.7288
 UQZ  H17  H  HNH1  0   0.386  21.6289  4.5354  -27.7766
 UQZ  H18  H  HCH2  0   0.214  26.3704  2.6018  -32.8958
 UQZ  H19  H  HCH2  0   0.266  27.3020  3.5762  -31.7107
 UQZ  H20  H  HCR6  0   0.238  21.0981  8.0041  -26.3150
 UQZ  H21  H  HCR6  0   0.258  20.0002  8.1201  -24.1053
 UQZ  H22  H  HCR6  0   0.268  17.9774  6.7959  -23.6432
 UQZ  H23  H  HOH1  0   0.444  16.4755  5.2874  -24.5289
 UQZ  H24  H  HCR6  0   0.267  18.1134  5.2052  -27.6142
 UQZ  N2   N  NH1   0  -0.554  21.0301  4.2595  -28.5400

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
 UQZ  O3   C16  single    1.421  0.020  1.421
 UQZ  O3   C14  single    1.354  0.020  1.354
 UQZ  C16  O4   single    1.420  0.020  1.420
 UQZ  C1   C2   double    1.329  0.020  1.329
 UQZ  O4   C13  single    1.355  0.020  1.355
 UQZ  C14  C15  aromatic  1.370  0.020  1.370
 UQZ  C14  C13  aromatic  1.387  0.020  1.387
 UQZ  C2   C3   single    1.488  0.020  1.488
 UQZ  C15  C10  aromatic  1.405  0.020  1.405
 UQZ  O1   C3   double    1.228  0.020  1.228
 UQZ  C13  C12  aromatic  1.370  0.020  1.370
 UQZ  C6   C5   single    1.521  0.020  1.521
 UQZ  C3   N1   single    1.357  0.020  1.357
 UQZ  C10  C9   single    1.508  0.020  1.508
 UQZ  C10  C11  aromatic  1.386  0.020  1.386
 UQZ  C12  C11  aromatic  1.402  0.020  1.402
 UQZ  O2   C8   double    1.218  0.020  1.218
 UQZ  N1   C4   single    1.458  0.020  1.458
 UQZ  N1   C7   single    1.458  0.020  1.458
 UQZ  C9   N2   single    1.444  0.020  1.444
 UQZ  C5   C4   single    1.524  0.020  1.524
 UQZ  C8   N2   single    1.343  0.020  1.343
 UQZ  C8   C7   single    1.534  0.020  1.534
 UQZ  C7   C17  single    1.513  0.020  1.513
 UQZ  C17  C22  aromatic  1.388  0.020  1.388
 UQZ  C17  C18  aromatic  1.393  0.020  1.393
 UQZ  C22  C21  aromatic  1.393  0.020  1.393
 UQZ  C18  C19  aromatic  1.386  0.020  1.386
 UQZ  C21  O5   single    1.347  0.020  1.347
 UQZ  C21  C20  aromatic  1.393  0.020  1.393
 UQZ  C19  C20  aromatic  1.387  0.020  1.387
 UQZ  C1   H1   single    0.930  0.020  1.080
 UQZ  C1   H2   single    0.930  0.020  1.080
 UQZ  C4   H3   single    0.970  0.020  1.090
 UQZ  C4   H4   single    0.970  0.020  1.090
 UQZ  C5   H5   single    0.970  0.020  1.090
 UQZ  C5   H6   single    0.970  0.020  1.090
 UQZ  C6   H7   single    0.970  0.020  1.090
 UQZ  C6   H8   single    0.970  0.020  1.090
 UQZ  C6   H9   single    0.970  0.020  1.090
 UQZ  C7   H10  single    0.970  0.020  1.090
 UQZ  C9   H11  single    0.970  0.020  1.090
 UQZ  C9   H12  single    0.970  0.020  1.090
 UQZ  C11  H13  single    0.930  0.020  1.080
 UQZ  C12  H14  single    0.930  0.020  1.080
 UQZ  C2   H15  single    0.930  0.020  1.080
 UQZ  C15  H16  single    0.930  0.020  1.080
 UQZ  N2   H17  single    0.860  0.020  1.020
 UQZ  C16  H18  single    0.970  0.020  1.090
 UQZ  C16  H19  single    0.970  0.020  1.090
 UQZ  C18  H20  single    0.930  0.020  1.080
 UQZ  C19  H21  single    0.930  0.020  1.080
 UQZ  C20  H22  single    0.930  0.020  1.080
 UQZ  O5   H23  single    0.850  0.020  0.980
 UQZ  C22  H24  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
 UQZ  H2   C1   H1   116.99  3.000
 UQZ  H2   C1   C2   120.60  3.000
 UQZ  H1   C1   C2   122.41  3.000
 UQZ  C16  O3   C14  106.51  3.000
 UQZ  H4   C4   H3   104.85  3.000
 UQZ  H4   C4   N1   109.29  3.000
 UQZ  H3   C4   N1   107.82  3.000
 UQZ  H4   C4   C5   109.84  3.000
 UQZ  H3   C4   C5   109.12  3.000
 UQZ  N1   C4   C5   115.38  3.000
 UQZ  H6   C5   H5   106.05  3.000
 UQZ  H6   C5   C6   109.73  3.000
 UQZ  H5   C5   C6   109.36  3.000
 UQZ  H6   C5   C4   109.89  3.000
 UQZ  H5   C5   C4   106.43  3.000
 UQZ  C6   C5   C4   114.97  3.000
 UQZ  H9   C6   H8   108.09  3.000
 UQZ  H9   C6   H7   107.32  3.000
 UQZ  H8   C6   H7   107.50  3.000
 UQZ  H9   C6   C5   111.71  3.000
 UQZ  H8   C6   C5   111.52  3.000
 UQZ  H7   C6   C5   110.51  3.000
 UQZ  H10  C7   C17  106.11  3.000
 UQZ  H10  C7   N1   107.01  3.000
 UQZ  C17  C7   N1   113.63  3.000
 UQZ  H10  C7   C8   106.67  3.000
 UQZ  C17  C7   C8   111.65  3.000
 UQZ  N1   C7   C8   111.26  3.000
 UQZ  N2   C8   C7   113.01  3.000
 UQZ  C7   C8   O2   122.85  3.000
 UQZ  N2   C8   O2   124.13  3.000
 UQZ  H12  C9   H11  106.91  3.000
 UQZ  H12  C9   N2   109.62  3.000
 UQZ  H11  C9   N2   107.71  3.000
 UQZ  H12  C9   C10  109.27  3.000
 UQZ  H11  C9   C10  110.97  3.000
 UQZ  N2   C9   C10  112.21  3.000
 UQZ  C15  C10  C11  120.19  3.000
 UQZ  C11  C10  C9   120.03  3.000
 UQZ  C15  C10  C9   119.78  3.000
 UQZ  H13  C11  C12  118.60  3.000
 UQZ  H13  C11  C10  119.37  3.000
 UQZ  C12  C11  C10  122.03  3.000
 UQZ  H14  C12  C13  122.02  3.000
 UQZ  H14  C12  C11  121.25  3.000
 UQZ  C13  C12  C11  116.72  3.000
 UQZ  O4   C13  C14  109.41  3.000
 UQZ  C14  C13  C12  121.62  3.000
 UQZ  O4   C13  C12  128.95  3.000
 UQZ  H15  C2   C3   120.60  3.000
 UQZ  H15  C2   C1   118.76  3.000
 UQZ  C3   C2   C1   120.64  3.000
 UQZ  N1   C3   O1   120.67  3.000
 UQZ  N1   C3   C2   119.22  3.000
 UQZ  O1   C3   C2   120.10  3.000
 UQZ  C15  C14  C13  122.23  3.000
 UQZ  C13  C14  O3   109.28  3.000
 UQZ  C15  C14  O3   128.48  3.000
 UQZ  H16  C15  C14  121.20  3.000
 UQZ  H16  C15  C10  121.59  3.000
 UQZ  C14  C15  C10  117.21  3.000
 UQZ  C3   N1   C7   114.21  3.000
 UQZ  C7   N1   C4   120.66  3.000
 UQZ  C3   N1   C4   124.99  3.000
 UQZ  H19  C16  H18  110.37  3.000
 UQZ  H19  C16  O4   109.79  3.000
 UQZ  H18  C16  O4   109.97  3.000
 UQZ  H19  C16  O3   109.69  3.000
 UQZ  H18  C16  O3   109.90  3.000
 UQZ  O4   C16  O3   107.06  3.000
 UQZ  C16  O4   C13  106.38  3.000
 UQZ  C22  C17  C18  119.76  3.000
 UQZ  C18  C17  C7   118.20  3.000
 UQZ  C22  C17  C7   122.04  3.000
 UQZ  H20  C18  C19  120.19  3.000
 UQZ  H20  C18  C17  119.99  3.000
 UQZ  C19  C18  C17  119.82  3.000
 UQZ  H21  C19  C20  119.36  3.000
 UQZ  H21  C19  C18  119.94  3.000
 UQZ  C20  C19  C18  120.70  3.000
 UQZ  H22  C20  C21  120.27  3.000
 UQZ  H22  C20  C19  120.13  3.000
 UQZ  C21  C20  C19  119.60  3.000
 UQZ  C22  C21  O5   117.41  3.000
 UQZ  O5   C21  C20  122.74  3.000
 UQZ  C22  C21  C20  119.85  3.000
 UQZ  H23  O5   C21  110.60  3.000
 UQZ  H24  C22  C21  118.73  3.000
 UQZ  H24  C22  C17  121.00  3.000
 UQZ  C21  C22  C17  120.27  3.000
 UQZ  H17  N2   C9   116.76  3.000
 UQZ  H17  N2   C8   118.67  3.000
 UQZ  C9   N2   C8   124.35  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
 UQZ  CONST_01  C13  C14  C15  C10     0.00   0.0  0
 UQZ  CONST_02  C13  C12  C11  C10     0.00   0.0  0
 UQZ  CONST_03  C14  C15  C10  C11     0.00   0.0  0
 UQZ  CONST_04  C14  C13  C12  C11     0.00   0.0  0
 UQZ  CONST_05  C15  C14  C13  C12     0.00   0.0  0
 UQZ  CONST_06  C15  C10  C11  C12     0.00   0.0  0
 UQZ  CONST_07  C20  C21  C22  C17     0.00   0.0  0
 UQZ  CONST_08  C20  C19  C18  C17     0.00   0.0  0
 UQZ  CONST_09  C21  C22  C17  C18     0.00   0.0  0
 UQZ  CONST_10  C21  C20  C19  C18     0.00   0.0  0
 UQZ  CONST_11  C22  C17  C18  C19     0.00   0.0  0
 UQZ  CONST_12  C22  C21  C20  C19     0.00   0.0  0
 UQZ  CONST_13  C21  C22  C17  C7    180.00   0.0  0
 UQZ  CONST_14  C19  C18  C17  C7    180.00   0.0  0
 UQZ  CONST_15  C14  C15  C10  C9    180.00   0.0  0
 UQZ  CONST_16  C12  C11  C10  C9    180.00   0.0  0
 UQZ  CONST_17  O5   C21  C22  C17   180.00   0.0  0
 UQZ  CONST_18  O5   C21  C20  C19   180.00   0.0  0
 UQZ  CONST_19  H16  C15  C14  O3      0.00   0.0  0
 UQZ  CONST_20  H14  C12  C11  C10   180.00   0.0  0
 UQZ  CONST_21  H13  C11  C12  C13   180.00   0.0  0
 UQZ  CONST_22  H21  C19  C18  C17   180.00   0.0  0
 UQZ  CONST_23  H24  C22  C17  C18   180.00   0.0  0
 UQZ  CONST_24  H22  C20  C19  C18   180.00   0.0  0
 UQZ  CONST_25  H20  C18  C19  C20   180.00   0.0  0
 UQZ  CONST_26  C9   N2   C8   O2      0.00   0.0  0
 UQZ  CONST_27  C2   C3   N1   C4      0.00   0.0  0
 UQZ  CONST_28  O1   C3   N1   C4    180.00   0.0  0
 UQZ  CONST_29  C2   C3   N1   C7    180.00   0.0  0
 UQZ  CONST_30  O1   C3   N1   C7      0.00   0.0  0
 UQZ  CONST_31  C9   N2   C8   C7    180.00   0.0  0
 UQZ  CONST_32  H17  N2   C8   O2    180.00   0.0  0
 UQZ  Var_01    O4   C16  O3   C14   -11.15  30.0  1
 UQZ  Var_02    H18  C16  O4   C13  -107.84  30.0  1
 UQZ  Var_03    N2   C9   C10  C11   131.94  30.0  2
 UQZ  Var_04    C10  C9   N2   C8    114.50  30.0  1
 UQZ  Var_05    O1   C3   C2   C1      6.07  30.0  2
 UQZ  Var_06    C3   N1   C4   C5     91.27  30.0  3
 UQZ  Var_07    N1   C4   C5   C6    -66.13  30.0  3
 UQZ  Var_08    H1   C1   C2   C3      0.81   0.0  2
 UQZ  Var_09    H7   C6   C5   C4   -178.18  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
 UQZ  chir_01  C7  N1  C8  C17  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
 UQZ  plan-1  C7   0.020
 UQZ  plan-1  C17  0.020
 UQZ  plan-1  C18  0.020
 UQZ  plan-1  C19  0.020
 UQZ  plan-1  C20  0.020
 UQZ  plan-1  C21  0.020
 UQZ  plan-1  O5   0.020
 UQZ  plan-1  C22  0.020
 UQZ  plan-1  H20  0.020
 UQZ  plan-1  H21  0.020
 UQZ  plan-1  H22  0.020
 UQZ  plan-1  H24  0.020
 UQZ  plan-2  O3   0.020
 UQZ  plan-2  C9   0.020
 UQZ  plan-2  C10  0.020
 UQZ  plan-2  C11  0.020
 UQZ  plan-2  C12  0.020
 UQZ  plan-2  C13  0.020
 UQZ  plan-2  C14  0.020
 UQZ  plan-2  C15  0.020
 UQZ  plan-2  O4   0.020
 UQZ  plan-2  H13  0.020
 UQZ  plan-2  H14  0.020
 UQZ  plan-2  H16  0.020
 UQZ  plan-3  O2   0.020
 UQZ  plan-3  C7   0.020
 UQZ  plan-3  C8   0.020
 UQZ  plan-3  C9   0.020
 UQZ  plan-3  H17  0.020
 UQZ  plan-3  N2   0.020
 UQZ  plan-4  C4   0.020
 UQZ  plan-4  C7   0.020
 UQZ  plan-4  C2   0.020
 UQZ  plan-4  C3   0.020
 UQZ  plan-4  O1   0.020
 UQZ  plan-4  N1   0.020
 UQZ  plan-5  C1   0.020
 UQZ  plan-5  C2   0.020
 UQZ  plan-5  C3   0.020
 UQZ  plan-5  H1   0.020
 UQZ  plan-5  H2   0.020
 UQZ  plan-5  H15  0.020

