# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 11:57:55 2022
#   Inital geometry file: a 97 line input string
#   Ligand name: N-hydroxy-N'-phenyloctanediamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ONC(=O)CCCCCCC(=O)Nc1ccccc1
#
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
 SHH  SHH  N-hydroxy-N'-phenyloctanediamide  ligand  39  19  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_SHH
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
 SHH  O1    O  OH1   0  -0.546  -0.2227  -0.5639   8.6425
 SHH  O2    O  O     0  -0.482  -0.8975   1.1259   6.6352
 SHH  N1    N  NH1   0  -0.377   0.2391  -0.6831   7.3659
 SHH  C1    C  C     0   0.528  -0.0663   0.2542   6.4477
 SHH  C2    C  CH2   0  -0.584   0.7007   0.1060   5.1549
 SHH  C3    C  CH2   0  -0.418  -0.2050   0.1692   3.9293
 SHH  C4    C  CH2   0  -0.416   0.5860   0.1050   2.6295
 SHH  C5    C  CH2   0  -0.417  -0.3068   0.1478   1.3960
 SHH  C6    C  CH2   0  -0.413   0.4825   0.1376   0.0927
 SHH  C7    C  CH2   0  -0.597  -0.4353   0.1721  -1.1192
 SHH  C8    C  C     0   0.558   0.2967   0.2339  -2.4433
 SHH  O3    O  O     0  -0.469   1.4661   0.5591  -2.5380
 SHH  N2    N  NH1   0  -0.748  -0.4885  -0.0852  -3.5071
 SHH  C9    C  CR6   0   0.371  -0.1963  -0.0647  -4.8735
 SHH  C10   C  CR16  0  -0.319   1.0562   0.2413  -5.4102
 SHH  C11   C  CR16  0  -0.244   1.2339   0.2304  -6.7881
 SHH  C12   C  CR16  0  -0.275   0.1925  -0.0802  -7.6493
 SHH  C13   C  CR16  0  -0.244  -1.0521  -0.3864  -7.1133
 SHH  C14   C  CR16  0  -0.349  -1.2455  -0.3790  -5.7431
 SHH  HO1   H  HOH1  0   0.477  -0.9993  -1.1348   8.7013
 SHH  HN1   H  HNH1  0   0.414   1.0315  -1.3003   7.2617
 SHH  H21   H  HCH2  0   0.268   1.4288   0.9226   5.1155
 SHH  H22   H  HCH2  0   0.251   1.2787  -0.8217   5.1438
 SHH  H31   H  HCH2  0   0.227  -0.9224  -0.6566   3.9631
 SHH  H32   H  HCH2  0   0.227  -0.7903   1.0916   3.9539
 SHH  H41   H  HCH2  0   0.215   1.2944   0.9399   2.5950
 SHH  H42   H  HCH2  0   0.215   1.1903  -0.8085   2.6100
 SHH  H51   H  HCH2  0   0.214  -0.9955  -0.7038   1.4173
 SHH  H52   H  HCH2  0   0.214  -0.9333   1.0460   1.4332
 SHH  H61   H  HCH2  0   0.225   1.1576   0.9964   0.0724
 SHH  H62   H  HCH2  0   0.224   1.1144  -0.7548   0.0540
 SHH  H71   H  HCH2  0   0.262  -1.1050  -0.6931  -1.1091
 SHH  H72   H  HCH2  0   0.277  -1.0883   1.0510  -1.0652
 SHH  HN2   H  HNH1  0   0.415  -1.4387  -0.3416  -3.2851
 SHH  H101  H  HCR6  0   0.278   1.8889   0.4836  -4.7712
 SHH  H111  H  HCR6  0   0.257   2.2110   0.4717  -7.1869
 SHH  H121  H  HCR6  0   0.254   0.3462  -0.0847  -8.7202
 SHH  H131  H  HCR6  0   0.259  -1.8818  -0.6325  -7.7635
 SHH  H141  H  HCR6  0   0.268  -2.2218  -0.6218  -5.3394

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
 SHH  O1   N1    single    1.363  0.020  1.363
 SHH  O1   HO1   single    0.850  0.020  0.980
 SHH  O2   C1    double    1.219  0.020  1.219
 SHH  N1   C1    single    1.347  0.020  1.347
 SHH  N1   HN1   single    0.890  0.020  1.040
 SHH  C1   C2    single    1.511  0.020  1.511
 SHH  C2   C3    single    1.525  0.020  1.525
 SHH  C2   H21   single    0.970  0.020  1.090
 SHH  C2   H22   single    0.970  0.020  1.090
 SHH  C3   C4    single    1.523  0.020  1.523
 SHH  C3   H31   single    0.970  0.020  1.090
 SHH  C3   H32   single    0.970  0.020  1.090
 SHH  C4   C5    single    1.523  0.020  1.523
 SHH  C4   H41   single    0.970  0.020  1.090
 SHH  C4   H42   single    0.970  0.020  1.090
 SHH  C5   C6    single    1.524  0.020  1.524
 SHH  C5   H51   single    0.970  0.020  1.090
 SHH  C5   H52   single    0.970  0.020  1.090
 SHH  C6   C7    single    1.521  0.020  1.521
 SHH  C6   H61   single    0.970  0.020  1.090
 SHH  C6   H62   single    0.970  0.020  1.090
 SHH  C7   C8    single    1.514  0.020  1.514
 SHH  C7   H71   single    0.970  0.020  1.090
 SHH  C7   H72   single    0.970  0.020  1.090
 SHH  C8   O3    double    1.218  0.020  1.218
 SHH  C8   N2    single    1.360  0.020  1.360
 SHH  N2   C9    single    1.397  0.020  1.397
 SHH  N2   HN2   single    0.860  0.020  1.020
 SHH  C9   C10   aromatic  1.397  0.020  1.397
 SHH  C9   C14   aromatic  1.398  0.020  1.398
 SHH  C10  C11   aromatic  1.389  0.020  1.389
 SHH  C10  H101  single    0.930  0.020  1.080
 SHH  C11  C12   aromatic  1.387  0.020  1.387
 SHH  C11  H111  single    0.930  0.020  1.080
 SHH  C12  C13   aromatic  1.389  0.020  1.389
 SHH  C12  H121  single    0.930  0.020  1.080
 SHH  C13  C14   aromatic  1.384  0.020  1.384
 SHH  C13  H131  single    0.930  0.020  1.080
 SHH  C14  H141  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
 SHH  HO1   O1   N1   106.13  3.000
 SHH  HN1   N1   C1   122.20  3.000
 SHH  HN1   N1   O1   114.58  3.000
 SHH  C1    N1   O1   120.05  3.000
 SHH  C2    C1   N1   113.57  3.000
 SHH  C2    C1   O2   123.23  3.000
 SHH  N1    C1   O2   123.19  3.000
 SHH  H22   C2   H21  106.33  3.000
 SHH  H22   C2   C3   109.93  3.000
 SHH  H21   C2   C3   109.58  3.000
 SHH  H22   C2   C1   111.13  3.000
 SHH  H21   C2   C1   107.18  3.000
 SHH  C3    C2   C1   112.46  3.000
 SHH  H32   C3   H31  106.57  3.000
 SHH  H32   C3   C4   109.45  3.000
 SHH  H31   C3   C4   109.57  3.000
 SHH  H32   C3   C2   109.57  3.000
 SHH  H31   C3   C2   109.47  3.000
 SHH  C4    C3   C2   112.06  3.000
 SHH  H42   C4   H41  106.16  3.000
 SHH  H42   C4   C5   109.41  3.000
 SHH  H41   C4   C5   109.40  3.000
 SHH  H42   C4   C3   109.69  3.000
 SHH  H41   C4   C3   109.31  3.000
 SHH  C5    C4   C3   112.67  3.000
 SHH  H52   C5   H51  106.09  3.000
 SHH  H52   C5   C6   109.31  3.000
 SHH  H51   C5   C6   109.70  3.000
 SHH  H52   C5   C4   109.31  3.000
 SHH  H51   C5   C4   109.32  3.000
 SHH  C6    C5   C4   112.88  3.000
 SHH  H62   C6   H61  106.48  3.000
 SHH  H62   C6   C7   109.81  3.000
 SHH  H61   C6   C7   109.89  3.000
 SHH  H62   C6   C5   109.56  3.000
 SHH  H61   C6   C5   109.31  3.000
 SHH  C7    C6   C5   111.65  3.000
 SHH  H72   C7   H71  105.60  3.000
 SHH  H72   C7   C8   107.36  3.000
 SHH  H71   C7   C8   109.64  3.000
 SHH  H72   C7   C6   109.79  3.000
 SHH  H71   C7   C6   110.13  3.000
 SHH  C8    C7   C6   113.96  3.000
 SHH  N2    C8   O3   123.80  3.000
 SHH  N2    C8   C7   113.29  3.000
 SHH  O3    C8   C7   122.90  3.000
 SHH  HN2   N2   C9   114.57  3.000
 SHH  HN2   N2   C8   115.55  3.000
 SHH  C9    N2   C8   129.84  3.000
 SHH  C14   C9   C10  118.89  3.000
 SHH  C14   C9   N2   116.60  3.000
 SHH  C10   C9   N2   124.51  3.000
 SHH  H101  C10  C11  119.42  3.000
 SHH  H101  C10  C9   120.97  3.000
 SHH  C11   C10  C9   119.61  3.000
 SHH  H111  C11  C12  119.93  3.000
 SHH  H111  C11  C10  118.62  3.000
 SHH  C12   C11  C10  121.44  3.000
 SHH  H121  C12  C13  120.55  3.000
 SHH  H121  C12  C11  120.60  3.000
 SHH  C13   C12  C11  118.86  3.000
 SHH  H131  C13  C14  119.27  3.000
 SHH  H131  C13  C12  120.34  3.000
 SHH  C14   C13  C12  120.40  3.000
 SHH  H141  C14  C13  119.56  3.000
 SHH  H141  C14  C9   119.64  3.000
 SHH  C13   C14  C9   120.80  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
 SHH  CONST_01  C12   C11  C10  C9     0.00   0.0  0
 SHH  CONST_02  C12   C13  C14  C9     0.00   0.0  0
 SHH  CONST_03  C13   C14  C9   C10    0.00   0.0  0
 SHH  CONST_04  C13   C12  C11  C10    0.00   0.0  0
 SHH  CONST_05  C14   C9   C10  C11    0.00   0.0  0
 SHH  CONST_06  C14   C13  C12  C11    0.00   0.0  0
 SHH  CONST_07  C11   C10  C9   N2   180.00   0.0  0
 SHH  CONST_08  C13   C14  C9   N2   180.00   0.0  0
 SHH  CONST_09  H111  C11  C10  C9   180.00   0.0  0
 SHH  CONST_10  H131  C13  C14  C9   180.00   0.0  0
 SHH  CONST_11  H141  C14  C9   C10  180.00   0.0  0
 SHH  CONST_12  H121  C12  C11  C10  180.00   0.0  0
 SHH  CONST_13  H101  C10  C11  C12  180.00   0.0  0
 SHH  CONST_14  C10   C9   N2   C8     0.00   0.0  0
 SHH  CONST_15  C14   C9   N2   C8   180.00   0.0  0
 SHH  CONST_16  HN2   N2   C9   C10  180.00   0.0  0
 SHH  CONST_17  C9    N2   C8   C7   180.00   0.0  0
 SHH  CONST_18  C9    N2   C8   O3     0.00   0.0  0
 SHH  CONST_19  O2    C1   N1   O1     0.00   0.0  0
 SHH  CONST_20  C2    C1   N1   O1   180.00   0.0  0
 SHH  CONST_21  HN1   N1   C1   O2   180.00   0.0  0
 SHH  Var_01    C3    C2   C1   O2   -47.69  30.0  3
 SHH  Var_02    C4    C3   C2   C1   176.49  30.0  3
 SHH  Var_03    C5    C4   C3   C2   179.21  30.0  3
 SHH  Var_04    C6    C5   C4   C3   177.80  30.0  3
 SHH  Var_05    C7    C6   C5   C4   179.64  30.0  3
 SHH  Var_06    C8    C7   C6   C5   177.09  30.0  3
 SHH  Var_07    O3    C8   C7   C6   -17.36  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
 SHH  plan-1  N2    0.020
 SHH  plan-1  C9    0.020
 SHH  plan-1  C10   0.020
 SHH  plan-1  C11   0.020
 SHH  plan-1  C12   0.020
 SHH  plan-1  C13   0.020
 SHH  plan-1  C14   0.020
 SHH  plan-1  H101  0.020
 SHH  plan-1  H111  0.020
 SHH  plan-1  H121  0.020
 SHH  plan-1  H131  0.020
 SHH  plan-1  H141  0.020
 SHH  plan-2  O1    0.020
 SHH  plan-2  O2    0.020
 SHH  plan-2  N1    0.020
 SHH  plan-2  C1    0.020
 SHH  plan-2  C2    0.020
 SHH  plan-2  HN1   0.020
 SHH  plan-3  C7    0.020
 SHH  plan-3  C8    0.020
 SHH  plan-3  O3    0.020
 SHH  plan-3  N2    0.020
 SHH  plan-3  C9    0.020
 SHH  plan-3  HN2   0.020

