# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 17:41:59 2022
#   Inital geometry file: a 125 line input string
#   Ligand name: 2,2'-{benzene-1,2-diylbis[nitrilo(E)methylylidene]}bis(6-methylphenol)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cccc(C=Nc2ccccc2N=Cc3cccc(C)c3O)c1O
#
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
 CZM  CZM  2,2'-{benzene-1,2-diylbis[nitrilo(E)methylylidene]}bis(6-methylphenol)  ligand  46  26  .  2022-03-15  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CZM
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
 CZM  OA    O  OH1   0  -0.624   1.7230   1.0560   1.3049
 CZM  CA2   C  CR6   0   0.325   2.7356   1.2108   0.4544
 CZM  CA3   C  CR6   0  -0.005   3.4537   2.4151   0.4947
 CZM  CA4   C  CR16  0  -0.283   4.5126   2.5772  -0.3848
 CZM  CA5   C  CR16  0  -0.266   4.8808   1.5878  -1.2973
 CZM  CA6   C  CR16  0  -0.314   4.1696   0.4086  -1.3312
 CZM  CA1   C  CR6   0  -0.093   3.0910   0.2018  -0.4636
 CZM  CA    C  C1    0   0.051   2.3580  -1.0454  -0.5315
 CZM  NA    N  N     0  -0.540   1.3363  -1.2655   0.2051
 CZM  CC1   C  CR6   0   0.231   0.6832  -2.4963   0.1827
 CZM  CC6   C  CR16  0  -0.301   1.3805  -3.7026   0.2101
 CZM  CC5   C  CR16  0  -0.262   0.7028  -4.9117   0.2358
 CZM  CC4   C  CR16  0  -0.259  -0.6854  -4.9265   0.2432
 CZM  CC3   C  CR16  0  -0.316  -1.3905  -3.7337   0.2156
 CZM  CC2   C  CR6   0   0.250  -0.7230  -2.5101   0.1742
 CZM  NB    N  N     0  -0.543  -1.3844  -1.2845   0.1436
 CZM  CB    C  C1    0   0.049  -2.5044  -1.1453  -0.4597
 CZM  CB1   C  CR6   0  -0.091  -3.2176   0.1138  -0.4595
 CZM  CB6   C  CR16  0  -0.315  -4.4522   0.2010  -1.1142
 CZM  CB5   C  CR16  0  -0.266  -5.1518   1.3871  -1.1364
 CZM  CB4   C  CR16  0  -0.283  -4.6110   2.5070  -0.5037
 CZM  CB3   C  CR6   0  -0.005  -3.3898   2.4693   0.1507
 CZM  CB2   C  CR6   0   0.323  -2.6871   1.2554   0.1753
 CZM  OB    O  OH1   0  -0.623  -1.5136   1.2229   0.8023
 CZM  CB7   C  CH3   0  -0.709  -2.8098   3.6832   0.8123
 CZM  CA7   C  CH3   0  -0.709   3.0663   3.4838   1.4718
 CZM  HOA   H  HOH1  0   0.486   1.3198   0.1660   1.1345
 CZM  HA4   H  HCR6  0   0.256   5.0708   3.5058  -0.3585
 CZM  HA5   H  HCR6  0   0.256   5.7144   1.7472  -1.9671
 CZM  HA6   H  HCR6  0   0.261   4.4360  -0.3748  -2.0307
 CZM  HA    H  H     0   0.267   2.7134  -1.7836  -1.2555
 CZM  HC6   H  HCR6  0   0.273   2.4628  -3.6905   0.2428
 CZM  HC5   H  HCR6  0   0.263   1.2607  -5.8379   0.2716
 CZM  HC4   H  HCR6  0   0.263  -1.2222  -5.8648   0.2875
 CZM  HC3   H  HCR6  0   0.274  -2.4725  -3.7542   0.2528
 CZM  HB    H  H     0   0.266  -2.9635  -1.9646  -1.0186
 CZM  HB6   H  HCR6  0   0.261  -4.8501  -0.6803  -1.6034
 CZM  HB5   H  HCR6  0   0.255  -6.1058   1.4551  -1.6410
 CZM  HB4   H  HCR6  0   0.256  -5.1582   3.4423  -0.5268
 CZM  HOB   H  HOH1  0   0.481  -1.1538   0.3009   0.7245
 CZM  HB71  H  HCH3  0   0.244  -2.6176   3.5152   1.8731
 CZM  HB72  H  HCH3  0   0.244  -1.8602   3.9716   0.3583
 CZM  HB73  H  HCH3  0   0.243  -3.4896   4.5295   0.7271
 CZM  HA71  H  HCH3  0   0.244   2.0490   3.8398   1.2986
 CZM  HA72  H  HCH3  0   0.244   3.1065   3.1237   2.5011
 CZM  HA73  H  HCH3  0   0.243   3.7354   4.3392   1.3929

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
 CZM  OA   CA2   single    1.331  0.020  1.331
 CZM  OA   HOA   single    0.850  0.020  0.980
 CZM  CA2  CA3   aromatic  1.403  0.020  1.403
 CZM  CA2  CA1   aromatic  1.410  0.020  1.410
 CZM  CA3  CA4   aromatic  1.386  0.020  1.386
 CZM  CA3  CA7   single    1.499  0.020  1.499
 CZM  CA4  CA5   aromatic  1.395  0.020  1.395
 CZM  CA4  HA4   single    0.930  0.020  1.080
 CZM  CA5  CA6   aromatic  1.377  0.020  1.377
 CZM  CA5  HA5   single    0.930  0.020  1.080
 CZM  CA6  CA1   aromatic  1.400  0.020  1.400
 CZM  CA6  HA6   single    0.930  0.020  1.080
 CZM  CA1  CA    single    1.448  0.020  1.448
 CZM  CA   NA    double    1.279  0.020  1.279
 CZM  CA   HA    single    0.930  0.020  1.080
 CZM  NA   CC1   single    1.393  0.020  1.393
 CZM  CC1  CC6   aromatic  1.394  0.020  1.394
 CZM  CC1  CC2   aromatic  1.406  0.020  1.406
 CZM  CC6  CC5   aromatic  1.386  0.020  1.386
 CZM  CC6  HC6   single    0.930  0.020  1.080
 CZM  CC5  CC4   aromatic  1.388  0.020  1.388
 CZM  CC5  HC5   single    0.930  0.020  1.080
 CZM  CC4  CC3   aromatic  1.386  0.020  1.386
 CZM  CC4  HC4   single    0.930  0.020  1.080
 CZM  CC3  CC2   aromatic  1.394  0.020  1.394
 CZM  CC3  HC3   single    0.930  0.020  1.080
 CZM  CC2  NB    single    1.393  0.020  1.393
 CZM  NB   CB    double    1.280  0.020  1.280
 CZM  CB   CB1   single    1.447  0.020  1.447
 CZM  CB   HB    single    0.930  0.020  1.080
 CZM  CB1  CB6   aromatic  1.400  0.020  1.400
 CZM  CB1  CB2   aromatic  1.410  0.020  1.410
 CZM  CB6  CB5   aromatic  1.377  0.020  1.377
 CZM  CB6  HB6   single    0.930  0.020  1.080
 CZM  CB5  CB4   aromatic  1.395  0.020  1.395
 CZM  CB5  HB5   single    0.930  0.020  1.080
 CZM  CB4  CB3   aromatic  1.386  0.020  1.386
 CZM  CB4  HB4   single    0.930  0.020  1.080
 CZM  CB3  CB2   aromatic  1.403  0.020  1.403
 CZM  CB3  CB7   single    1.499  0.020  1.499
 CZM  CB2  OB    single    1.331  0.020  1.331
 CZM  OB   HOB   single    0.850  0.020  0.980
 CZM  CB7  HB71  single    0.970  0.020  1.090
 CZM  CB7  HB72  single    0.970  0.020  1.090
 CZM  CB7  HB73  single    0.970  0.020  1.090
 CZM  CA7  HA71  single    0.970  0.020  1.090
 CZM  CA7  HA72  single    0.970  0.020  1.090
 CZM  CA7  HA73  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
 CZM  HOA   OA   CA2   107.68  3.000
 CZM  CA1   CA2  CA3   120.27  3.000
 CZM  CA1   CA2  OA    121.64  3.000
 CZM  CA3   CA2  OA    118.09  3.000
 CZM  CA7   CA3  CA4   121.85  3.000
 CZM  CA7   CA3  CA2   119.90  3.000
 CZM  CA4   CA3  CA2   118.25  3.000
 CZM  HA4   CA4  CA5   119.18  3.000
 CZM  HA4   CA4  CA3   118.58  3.000
 CZM  CA5   CA4  CA3   122.25  3.000
 CZM  HA5   CA5  CA6   120.59  3.000
 CZM  HA5   CA5  CA4   120.27  3.000
 CZM  CA6   CA5  CA4   119.13  3.000
 CZM  HA6   CA6  CA1   118.87  3.000
 CZM  HA6   CA6  CA5   120.53  3.000
 CZM  CA1   CA6  CA5   120.60  3.000
 CZM  CA    CA1  CA6   119.22  3.000
 CZM  CA    CA1  CA2   121.29  3.000
 CZM  CA6   CA1  CA2   119.49  3.000
 CZM  HA    CA   NA    121.67  3.000
 CZM  HA    CA   CA1   116.61  3.000
 CZM  NA    CA   CA1   121.71  3.000
 CZM  CC1   NA   CA    121.15  3.000
 CZM  CC2   CC1  CC6   119.47  3.000
 CZM  CC2   CC1  NA    118.52  3.000
 CZM  CC6   CC1  NA    121.98  3.000
 CZM  HC6   CC6  CC5   119.85  3.000
 CZM  HC6   CC6  CC1   119.41  3.000
 CZM  CC5   CC6  CC1   120.71  3.000
 CZM  HC5   CC5  CC4   120.41  3.000
 CZM  HC5   CC5  CC6   119.69  3.000
 CZM  CC4   CC5  CC6   119.88  3.000
 CZM  HC4   CC4  CC3   119.66  3.000
 CZM  HC4   CC4  CC5   120.38  3.000
 CZM  CC3   CC4  CC5   119.96  3.000
 CZM  HC3   CC3  CC2   119.73  3.000
 CZM  HC3   CC3  CC4   119.43  3.000
 CZM  CC2   CC3  CC4   120.82  3.000
 CZM  NB    CC2  CC3   123.05  3.000
 CZM  NB    CC2  CC1   117.79  3.000
 CZM  CC3   CC2  CC1   119.15  3.000
 CZM  CB    NB   CC2   121.43  3.000
 CZM  HB    CB   CB1   116.44  3.000
 CZM  HB    CB   NB    121.82  3.000
 CZM  CB1   CB   NB    121.73  3.000
 CZM  CB2   CB1  CB6   119.47  3.000
 CZM  CB2   CB1  CB    121.28  3.000
 CZM  CB6   CB1  CB    119.25  3.000
 CZM  HB6   CB6  CB5   120.43  3.000
 CZM  HB6   CB6  CB1   118.97  3.000
 CZM  CB5   CB6  CB1   120.60  3.000
 CZM  HB5   CB5  CB4   120.20  3.000
 CZM  HB5   CB5  CB6   120.66  3.000
 CZM  CB4   CB5  CB6   119.14  3.000
 CZM  HB4   CB4  CB3   118.58  3.000
 CZM  HB4   CB4  CB5   119.16  3.000
 CZM  CB3   CB4  CB5   122.26  3.000
 CZM  CB7   CB3  CB2   119.94  3.000
 CZM  CB7   CB3  CB4   121.82  3.000
 CZM  CB2   CB3  CB4   118.24  3.000
 CZM  OB    CB2  CB3   118.11  3.000
 CZM  OB    CB2  CB1   121.61  3.000
 CZM  CB3   CB2  CB1   120.28  3.000
 CZM  HOB   OB   CB2   107.78  3.000
 CZM  HB73  CB7  HB72  107.77  3.000
 CZM  HB73  CB7  HB71  107.80  3.000
 CZM  HB72  CB7  HB71  106.97  3.000
 CZM  HB73  CB7  CB3   110.69  3.000
 CZM  HB72  CB7  CB3   111.53  3.000
 CZM  HB71  CB7  CB3   111.88  3.000
 CZM  HA73  CA7  HA72  107.75  3.000
 CZM  HA73  CA7  HA71  107.76  3.000
 CZM  HA72  CA7  HA71  106.96  3.000
 CZM  HA73  CA7  CA3   110.73  3.000
 CZM  HA72  CA7  CA3   111.72  3.000
 CZM  HA71  CA7  CA3   111.72  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
 CZM  CONST_01  CA5   CA4  CA3  CA2     0.00   0.0  0
 CZM  CONST_02  CA5   CA6  CA1  CA2     0.00   0.0  0
 CZM  CONST_03  CA6   CA1  CA2  CA3     0.00   0.0  0
 CZM  CONST_04  CA6   CA5  CA4  CA3     0.00   0.0  0
 CZM  CONST_05  CA1   CA2  CA3  CA4     0.00   0.0  0
 CZM  CONST_06  CA1   CA6  CA5  CA4     0.00   0.0  0
 CZM  CONST_07  CC4   CC5  CC6  CC1     0.00   0.0  0
 CZM  CONST_08  CC4   CC3  CC2  CC1     0.00   0.0  0
 CZM  CONST_09  CC3   CC2  CC1  CC6     0.00   0.0  0
 CZM  CONST_10  CC3   CC4  CC5  CC6     0.00   0.0  0
 CZM  CONST_11  CC2   CC1  CC6  CC5     0.00   0.0  0
 CZM  CONST_12  CC2   CC3  CC4  CC5     0.00   0.0  0
 CZM  CONST_13  CB4   CB5  CB6  CB1     0.00   0.0  0
 CZM  CONST_14  CB4   CB3  CB2  CB1     0.00   0.0  0
 CZM  CONST_15  CB3   CB2  CB1  CB6     0.00   0.0  0
 CZM  CONST_16  CB3   CB4  CB5  CB6     0.00   0.0  0
 CZM  CONST_17  CB2   CB1  CB6  CB5     0.00   0.0  0
 CZM  CONST_18  CB2   CB3  CB4  CB5     0.00   0.0  0
 CZM  CONST_19  CA4   CA3  CA2  OA    180.00   0.0  0
 CZM  CONST_20  CA6   CA1  CA2  OA    180.00   0.0  0
 CZM  CONST_21  CA    CA1  CA2  CA3   180.00   0.0  0
 CZM  CONST_22  CA7   CA3  CA4  CA5   180.00   0.0  0
 CZM  CONST_23  CA    CA1  CA6  CA5   180.00   0.0  0
 CZM  CONST_24  CA7   CA3  CA2  CA1   180.00   0.0  0
 CZM  CONST_25  CC5   CC6  CC1  NA    180.00   0.0  0
 CZM  CONST_26  CC3   CC2  CC1  NA    180.00   0.0  0
 CZM  CONST_27  NB    CC2  CC1  CC6   180.00   0.0  0
 CZM  CONST_28  NB    CC2  CC3  CC4   180.00   0.0  0
 CZM  CONST_29  CB5   CB6  CB1  CB    180.00   0.0  0
 CZM  CONST_30  CB3   CB2  CB1  CB    180.00   0.0  0
 CZM  CONST_31  CB7   CB3  CB2  CB1   180.00   0.0  0
 CZM  CONST_32  OB    CB2  CB1  CB6   180.00   0.0  0
 CZM  CONST_33  CB7   CB3  CB4  CB5   180.00   0.0  0
 CZM  CONST_34  OB    CB2  CB3  CB4   180.00   0.0  0
 CZM  CONST_35  HA4   CA4  CA3  CA2   180.00   0.0  0
 CZM  CONST_36  HA6   CA6  CA1  CA2   180.00   0.0  0
 CZM  CONST_37  HA5   CA5  CA4  CA3   180.00   0.0  0
 CZM  CONST_38  HC5   CC5  CC6  CC1   180.00   0.0  0
 CZM  CONST_39  HC3   CC3  CC2  CC1   180.00   0.0  0
 CZM  CONST_40  HC4   CC4  CC5  CC6   180.00   0.0  0
 CZM  CONST_41  HC6   CC6  CC5  CC4   180.00   0.0  0
 CZM  CONST_42  HB5   CB5  CB6  CB1   180.00   0.0  0
 CZM  CONST_43  HB4   CB4  CB5  CB6   180.00   0.0  0
 CZM  CONST_44  HB6   CB6  CB5  CB4   180.00   0.0  0
 CZM  Var_01    CB1   CB   NB   CC2   178.00   0.0  2
 CZM  Var_02    NA    CA   CA1  CA2     2.26  30.0  2
 CZM  Var_03    CC6   CC1  NA   CA     44.98  30.0  2
 CZM  Var_04    CB6   CB1  CB   NB   -178.75  30.0  2
 CZM  Var_05    HA71  CA7  CA3  CA2   -61.35  30.0  2
 CZM  Var_06    HB71  CB7  CB3  CB4   122.36  30.0  2

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
 CZM  plan-1  OA   0.020
 CZM  plan-1  CA2  0.020
 CZM  plan-1  CA3  0.020
 CZM  plan-1  CA4  0.020
 CZM  plan-1  CA5  0.020
 CZM  plan-1  CA6  0.020
 CZM  plan-1  CA1  0.020
 CZM  plan-1  CA   0.020
 CZM  plan-1  CA7  0.020
 CZM  plan-1  HA4  0.020
 CZM  plan-1  HA5  0.020
 CZM  plan-1  HA6  0.020
 CZM  plan-2  NA   0.020
 CZM  plan-2  CC1  0.020
 CZM  plan-2  CC6  0.020
 CZM  plan-2  CC5  0.020
 CZM  plan-2  CC4  0.020
 CZM  plan-2  CC3  0.020
 CZM  plan-2  CC2  0.020
 CZM  plan-2  NB   0.020
 CZM  plan-2  HC6  0.020
 CZM  plan-2  HC5  0.020
 CZM  plan-2  HC4  0.020
 CZM  plan-2  HC3  0.020
 CZM  plan-3  CB   0.020
 CZM  plan-3  CB1  0.020
 CZM  plan-3  CB6  0.020
 CZM  plan-3  CB5  0.020
 CZM  plan-3  CB4  0.020
 CZM  plan-3  CB3  0.020
 CZM  plan-3  CB2  0.020
 CZM  plan-3  OB   0.020
 CZM  plan-3  CB7  0.020
 CZM  plan-3  HB6  0.020
 CZM  plan-3  HB5  0.020
 CZM  plan-3  HB4  0.020
 CZM  plan-4  CA1  0.020
 CZM  plan-4  CA   0.020
 CZM  plan-4  NA   0.020
 CZM  plan-4  CC1  0.020
 CZM  plan-4  HA   0.020
 CZM  plan-5  CC2  0.020
 CZM  plan-5  NB   0.020
 CZM  plan-5  CB   0.020
 CZM  plan-5  CB1  0.020
 CZM  plan-5  HB   0.020

