# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 23 12:15:06 2020
#   Inital geometry file: a 100 line input string
#   Ligand name: N'-[(E)-(4-hydroxyphenyl)methylidene]-2-(3-methoxyphenyl)acetohydrazide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc(CC(=O)N\N=C\c2ccc(O)cc2)c1
#
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
 1SB  1SB  N'-[(E)-(4-hydroxyphenyl)methylidene]-2-(3-methoxyphenyl)acetohydrazide  ligand  37  21  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1SB
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
 1SB  C1    C  CR6   0   0.158   3.2283  -0.8293  -0.1759
 1SB  N1    N  NH1   0  -0.513  -0.3928  -1.0464  -0.4161
 1SB  O1    O  O     0  -0.453   0.9068   0.8065  -0.4868
 1SB  C2    C  CH2   0  -0.696   1.9636  -1.3299  -0.8110
 1SB  N2    N  N     0  -0.195  -1.5371  -0.3547  -0.2562
 1SB  O2    O  O2    0  -0.473   5.9376   1.4034  -1.0159
 1SB  C3    C  C     0   0.566   0.7937  -0.4005  -0.5456
 1SB  O3    O  OH1   0  -0.623  -7.6144   1.4125   0.4990
 1SB  C4    C  C1    0  -0.077  -2.6159  -1.0224  -0.1648
 1SB  C5    C  CR6   0   0.041  -3.9073  -0.3724   0.0104
 1SB  C6    C  CR16  0  -0.318   3.5800  -1.2388   1.1101
 1SB  C7    C  CR16  0  -0.228   4.7386  -0.7536   1.6919
 1SB  C8    C  CR16  0  -0.395   5.5644   0.1387   1.0170
 1SB  C9    C  CR6   0   0.394   5.2143   0.5481  -0.2673
 1SB  C10   C  CH3   0  -0.436   7.1379   1.9209  -0.4795
 1SB  C11   C  CR16  0  -0.394   4.0446   0.0609  -0.8539
 1SB  C12   C  CR16  0  -0.288  -5.0573  -1.1568   0.0743
 1SB  C13   C  CR16  0  -0.371  -6.3093  -0.5869   0.2365
 1SB  C14   C  CR6   0   0.354  -6.4314   0.7960   0.3403
 1SB  C15   C  CR16  0  -0.319  -5.2861   1.5953   0.2796
 1SB  C16   C  CR16  0  -0.273  -4.0453   1.0157   0.1166
 1SB  HN1   H  HNH1  0   0.410  -0.4214  -2.0592  -0.4614
 1SB  H2    H  HCH2  0   0.303   2.0811  -1.3853  -1.8975
 1SB  H2A   H  HCH2  0   0.283   1.7406  -2.3442  -0.4744
 1SB  HO3   H  HOH1  0   0.477  -8.3321   0.7692   0.5213
 1SB  H4    H  H     0   0.243  -2.6265  -2.1147  -0.2147
 1SB  H6    H  HCR6  0   0.249   2.9510  -1.9364   1.6491
 1SB  H7    H  HCR6  0   0.258   5.0141  -1.0729   2.6887
 1SB  H8    H  HCR6  0   0.278   6.4648   0.4932   1.5004
 1SB  H10   H  HCH3  0   0.259   7.5596   2.5751  -1.2386
 1SB  H10A  H  HCH3  0   0.228   6.9634   2.5046   0.4282
 1SB  H10B  H  HCH3  0   0.228   7.8599   1.1309  -0.2561
 1SB  H11   H  HCR6  0   0.256   3.7882   0.3817  -1.8569
 1SB  H12   H  HCR6  0   0.262  -4.9768  -2.2345  -0.0034
 1SB  H13   H  HCR6  0   0.276  -7.1876  -1.2203   0.2817
 1SB  H15   H  HCR6  0   0.269  -5.3796   2.6710   0.3593
 1SB  H16   H  HCR6  0   0.260  -3.1686   1.6487   0.0717

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
 1SB  C1   C2    single    1.501  0.020  1.501
 1SB  C1   C6    aromatic  1.395  0.020  1.395
 1SB  C1   C11   aromatic  1.385  0.020  1.385
 1SB  N1   N2    single    1.347  0.020  1.347
 1SB  N1   C3    single    1.357  0.020  1.357
 1SB  O1   C3    double    1.214  0.020  1.214
 1SB  C2   C3    single    1.518  0.020  1.518
 1SB  N2   C4    double    1.272  0.020  1.272
 1SB  O2   C9    single    1.347  0.020  1.347
 1SB  O2   C10   single    1.413  0.020  1.413
 1SB  O3   C14   single    1.343  0.020  1.343
 1SB  C4   C5    single    1.456  0.020  1.456
 1SB  C5   C12   aromatic  1.393  0.020  1.393
 1SB  C5   C16   aromatic  1.399  0.020  1.399
 1SB  C6   C7    aromatic  1.384  0.020  1.384
 1SB  C7   C8    aromatic  1.391  0.020  1.391
 1SB  C8   C9    aromatic  1.393  0.020  1.393
 1SB  C9   C11   aromatic  1.396  0.020  1.396
 1SB  C12  C13   aromatic  1.385  0.020  1.385
 1SB  C13  C14   aromatic  1.392  0.020  1.392
 1SB  C14  C15   aromatic  1.398  0.020  1.398
 1SB  C15  C16   aromatic  1.379  0.020  1.379
 1SB  N1   HN1   single    0.860  0.020  1.020
 1SB  C2   H2    single    0.970  0.020  1.090
 1SB  C2   H2A   single    0.970  0.020  1.090
 1SB  O3   HO3   single    0.850  0.020  0.980
 1SB  C4   H4    single    0.930  0.020  1.080
 1SB  C6   H6    single    0.930  0.020  1.080
 1SB  C7   H7    single    0.930  0.020  1.080
 1SB  C8   H8    single    0.930  0.020  1.080
 1SB  C10  H10   single    0.970  0.020  1.090
 1SB  C10  H10A  single    0.970  0.020  1.090
 1SB  C10  H10B  single    0.970  0.020  1.090
 1SB  C11  H11   single    0.930  0.020  1.080
 1SB  C12  H12   single    0.930  0.020  1.080
 1SB  C13  H13   single    0.930  0.020  1.080
 1SB  C15  H15   single    0.930  0.020  1.080
 1SB  C16  H16   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
 1SB  C11   C1   C6    119.43  3.000
 1SB  C11   C1   C2    120.25  3.000
 1SB  C6    C1   C2    120.31  3.000
 1SB  HN1   N1   C3    119.72  3.000
 1SB  HN1   N1   N2    119.62  3.000
 1SB  C3    N1   N2    120.65  3.000
 1SB  H2A   C2   H2    106.32  3.000
 1SB  H2A   C2   C3    110.96  3.000
 1SB  H2    C2   C3    106.70  3.000
 1SB  H2A   C2   C1    110.58  3.000
 1SB  H2    C2   C1    110.27  3.000
 1SB  C3    C2   C1    111.79  3.000
 1SB  C4    N2   N1    117.36  3.000
 1SB  C10   O2   C9    118.53  3.000
 1SB  C2    C3   O1    123.07  3.000
 1SB  C2    C3   N1    113.52  3.000
 1SB  O1    C3   N1    123.38  3.000
 1SB  HO3   O3   C14   110.61  3.000
 1SB  H4    C4   C5    116.28  3.000
 1SB  H4    C4   N2    121.96  3.000
 1SB  C5    C4   N2    121.76  3.000
 1SB  C16   C5   C12   118.27  3.000
 1SB  C16   C5   C4    122.64  3.000
 1SB  C12   C5   C4    119.09  3.000
 1SB  H6    C6   C7    120.18  3.000
 1SB  H6    C6   C1    120.11  3.000
 1SB  C7    C6   C1    119.72  3.000
 1SB  H7    C7   C8    119.02  3.000
 1SB  H7    C7   C6    119.79  3.000
 1SB  C8    C7   C6    121.19  3.000
 1SB  H8    C8   C9    121.68  3.000
 1SB  H8    C8   C7    119.19  3.000
 1SB  C9    C8   C7    119.14  3.000
 1SB  C11   C9   C8    119.70  3.000
 1SB  C11   C9   O2    115.96  3.000
 1SB  C8    C9   O2    124.33  3.000
 1SB  H10B  C10  H10A  108.76  3.000
 1SB  H10B  C10  H10   108.74  3.000
 1SB  H10A  C10  H10   108.68  3.000
 1SB  H10B  C10  O2    111.96  3.000
 1SB  H10A  C10  O2    112.04  3.000
 1SB  H10   C10  O2    106.55  3.000
 1SB  H11   C11  C9    118.93  3.000
 1SB  H11   C11  C1    120.25  3.000
 1SB  C9    C11  C1    120.82  3.000
 1SB  H12   C12  C13   119.00  3.000
 1SB  H12   C12  C5    119.69  3.000
 1SB  C13   C12  C5    121.32  3.000
 1SB  H13   C13  C14   120.42  3.000
 1SB  H13   C13  C12   119.80  3.000
 1SB  C14   C13  C12   119.78  3.000
 1SB  C15   C14  C13   119.53  3.000
 1SB  C15   C14  O3    117.66  3.000
 1SB  C13   C14  O3    122.81  3.000
 1SB  H15   C15  C16   120.26  3.000
 1SB  H15   C15  C14   119.61  3.000
 1SB  C16   C15  C14   120.13  3.000
 1SB  H16   C16  C15   119.21  3.000
 1SB  H16   C16  C5    119.82  3.000
 1SB  C15   C16  C5    120.97  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
 1SB  CONST_01  C8   C7   C6   C1      0.00   0.0  0
 1SB  CONST_02  C8   C9   C11  C1      0.00   0.0  0
 1SB  CONST_03  C14  C13  C12  C5      0.00   0.0  0
 1SB  CONST_04  C14  C15  C16  C5      0.00   0.0  0
 1SB  CONST_05  C9   C11  C1   C6      0.00   0.0  0
 1SB  CONST_06  C9   C8   C7   C6      0.00   0.0  0
 1SB  CONST_07  C11  C1   C6   C7      0.00   0.0  0
 1SB  CONST_08  C11  C9   C8   C7      0.00   0.0  0
 1SB  CONST_09  C15  C16  C5   C12     0.00   0.0  0
 1SB  CONST_10  C15  C14  C13  C12     0.00   0.0  0
 1SB  CONST_11  C16  C5   C12  C13     0.00   0.0  0
 1SB  CONST_12  C16  C15  C14  C13     0.00   0.0  0
 1SB  CONST_13  O2   C9   C11  C1    180.00   0.0  0
 1SB  CONST_14  C7   C6   C1   C2    180.00   0.0  0
 1SB  CONST_15  C9   C11  C1   C2    180.00   0.0  0
 1SB  CONST_16  C7   C8   C9   O2    180.00   0.0  0
 1SB  CONST_17  C12  C13  C14  O3    180.00   0.0  0
 1SB  CONST_18  C16  C15  C14  O3    180.00   0.0  0
 1SB  CONST_19  C13  C12  C5   C4    180.00   0.0  0
 1SB  CONST_20  C15  C16  C5   C4    180.00   0.0  0
 1SB  CONST_21  H7   C7   C6   C1    180.00   0.0  0
 1SB  CONST_22  H13  C13  C12  C5    180.00   0.0  0
 1SB  CONST_23  H15  C15  C16  C5    180.00   0.0  0
 1SB  CONST_24  H11  C11  C1   C6    180.00   0.0  0
 1SB  CONST_25  H8   C8   C7   C6    180.00   0.0  0
 1SB  CONST_26  H6   C6   C7   C8    180.00   0.0  0
 1SB  CONST_27  H16  C16  C5   C12   180.00   0.0  0
 1SB  CONST_28  H12  C12  C13  C14   180.00   0.0  0
 1SB  CONST_29  N2   N1   C3   O1      0.00   0.0  0
 1SB  CONST_30  N2   N1   C3   C2    180.00   0.0  0
 1SB  CONST_31  HN1  N1   C3   O1    180.00   0.0  0
 1SB  Var_01    C12  C5   C4   N2    178.59  30.0  2
 1SB  Var_02    C6   C1   C2   C3     91.83  30.0  2
 1SB  Var_03    C11  C9   O2   C10  -179.47  30.0  2
 1SB  Var_04    C5   C4   N2   N1    179.97   0.0  2
 1SB  Var_05    N1   C3   C2   C1   -146.11  30.0  3
 1SB  Var_06    H10  C10  O2   C9    179.66  30.0  3

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
 1SB  plan-1  C1   0.020
 1SB  plan-1  C2   0.020
 1SB  plan-1  O2   0.020
 1SB  plan-1  C6   0.020
 1SB  plan-1  C7   0.020
 1SB  plan-1  C8   0.020
 1SB  plan-1  C9   0.020
 1SB  plan-1  C11  0.020
 1SB  plan-1  H6   0.020
 1SB  plan-1  H7   0.020
 1SB  plan-1  H8   0.020
 1SB  plan-1  H11  0.020
 1SB  plan-2  O3   0.020
 1SB  plan-2  C4   0.020
 1SB  plan-2  C5   0.020
 1SB  plan-2  C12  0.020
 1SB  plan-2  C13  0.020
 1SB  plan-2  C14  0.020
 1SB  plan-2  C15  0.020
 1SB  plan-2  C16  0.020
 1SB  plan-2  H12  0.020
 1SB  plan-2  H13  0.020
 1SB  plan-2  H15  0.020
 1SB  plan-2  H16  0.020
 1SB  plan-3  N1   0.020
 1SB  plan-3  O1   0.020
 1SB  plan-3  C2   0.020
 1SB  plan-3  N2   0.020
 1SB  plan-3  C3   0.020
 1SB  plan-3  HN1  0.020
 1SB  plan-4  N1   0.020
 1SB  plan-4  N2   0.020
 1SB  plan-4  C4   0.020
 1SB  plan-4  C5   0.020
 1SB  plan-4  H4   0.020

