# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 21:09:39 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: (cyclohexylmethyl)propanedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C(CC1CCCCC1)C(O)=O
#
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
 7UZ  7UZ  '(cyclohexylmethyl)propanedioic acid'  ligand  30  14  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_7UZ
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
 7UZ  C1    C  C     0   0.552   1.5584   1.1375   0.2500
 7UZ  O2    O  OH1   0  -0.577   1.3515   2.0421  -0.6916
 7UZ  O3    O  O     0  -0.432   1.8651   1.4025   1.3849
 7UZ  C4    C  CH1   0  -0.525   1.3399  -0.2827  -0.2321
 7UZ  C5    C  C     0   0.592   2.6047  -1.0767   0.0315
 7UZ  O6    O  OH1   0  -0.592   3.6657  -0.4528  -0.4632
 7UZ  O7    O  O     0  -0.420   2.6530  -2.1396   0.5901
 7UZ  C8    C  CH2   0  -0.405   0.1229  -0.8989   0.4604
 7UZ  C10   C  CH1   0  -0.248  -1.1861  -0.1393   0.2480
 7UZ  C13   C  CH2   0  -0.422  -1.5962  -0.0551  -1.2231
 7UZ  C14   C  CH2   0  -0.429  -2.9298   0.6657  -1.4002
 7UZ  C15   C  CH2   0  -0.429  -4.0330   0.0119  -0.5763
 7UZ  C16   C  CH2   0  -0.432  -3.6342  -0.0777   0.8928
 7UZ  C17   C  CH2   0  -0.412  -2.3009  -0.7980   1.0628
 7UZ  HO2   H  HOH1  0   0.485   1.4675   2.9348  -0.3303
 7UZ  H4    H  HCH1  0   0.322   1.1952  -0.2835  -1.3165
 7UZ  HO6   H  HOH1  0   0.487   4.4701  -0.9675  -0.2970
 7UZ  H8    H  HCH2  0   0.246   0.0013  -1.9213   0.0933
 7UZ  H8A   H  HCH2  0   0.244   0.3239  -0.9746   1.5320
 7UZ  H10   H  HCH1  0   0.218  -1.0710   0.8856   0.6285
 7UZ  H13   H  HCH2  0   0.229  -0.8316   0.4546  -1.8147
 7UZ  H13A  H  HCH2  0   0.209  -1.6750  -1.0725  -1.6252
 7UZ  H14   H  HCH2  0   0.209  -2.8171   1.7105  -1.0898
 7UZ  H14A  H  HCH2  0   0.227  -3.2043   0.6848  -2.4578
 7UZ  H15   H  HCH2  0   0.225  -4.9671   0.5693  -0.6823
 7UZ  H15A  H  HCH2  0   0.208  -4.2239  -0.9955  -0.9623
 7UZ  H16   H  HCH2  0   0.209  -3.5518   0.9331   1.3070
 7UZ  H16A  H  HCH2  0   0.226  -4.4110  -0.5870   1.4686
 7UZ  H17   H  HCH2  0   0.208  -2.4083  -1.8414   0.7414
 7UZ  H17A  H  HCH2  0   0.227  -2.0206  -0.8261   2.1197

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
 7UZ  O3   C1    double  1.205  0.020  1.205
 7UZ  C1   C4    single  1.516  0.020  1.516
 7UZ  C1   O2    single  1.322  0.020  1.322
 7UZ  O2   HO2   single  0.850  0.020  0.980
 7UZ  C5   C4    single  1.516  0.020  1.516
 7UZ  C4   C8    single  1.530  0.020  1.530
 7UZ  C4   H4    single  0.970  0.020  1.090
 7UZ  O7   C5    double  1.202  0.020  1.202
 7UZ  C5   O6    single  1.326  0.020  1.326
 7UZ  O6   HO6   single  0.850  0.020  0.980
 7UZ  C10  C8    single  1.528  0.020  1.528
 7UZ  C8   H8    single  0.970  0.020  1.090
 7UZ  C8   H8A   single  0.970  0.020  1.090
 7UZ  C10  C17   single  1.530  0.020  1.530
 7UZ  C10  C13   single  1.530  0.020  1.530
 7UZ  C10  H10   single  0.970  0.020  1.090
 7UZ  C13  C14   single  1.526  0.020  1.526
 7UZ  C13  H13   single  0.970  0.020  1.090
 7UZ  C13  H13A  single  0.970  0.020  1.090
 7UZ  C14  C15   single  1.524  0.020  1.524
 7UZ  C14  H14   single  0.970  0.020  1.090
 7UZ  C14  H14A  single  0.970  0.020  1.090
 7UZ  C16  C15   single  1.525  0.020  1.525
 7UZ  C15  H15   single  0.970  0.020  1.090
 7UZ  C15  H15A  single  0.970  0.020  1.090
 7UZ  C16  C17   single  1.525  0.020  1.525
 7UZ  C16  H16   single  0.970  0.020  1.090
 7UZ  C16  H16A  single  0.970  0.020  1.090
 7UZ  C17  H17   single  0.970  0.020  1.090
 7UZ  C17  H17A  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
 7UZ  C4    C1   O3   122.84  3.000
 7UZ  C4    C1   O2   113.08  3.000
 7UZ  O3    C1   O2   124.07  3.000
 7UZ  HO2   O2   C1   110.22  3.000
 7UZ  H4    C4   C8   110.07  3.000
 7UZ  H4    C4   C5   106.39  3.000
 7UZ  C8    C4   C5   111.96  3.000
 7UZ  H4    C4   C1   109.57  3.000
 7UZ  C8    C4   C1   110.38  3.000
 7UZ  C5    C4   C1   108.37  3.000
 7UZ  O7    C5   O6   123.87  3.000
 7UZ  O6    C5   C4   110.85  3.000
 7UZ  O7    C5   C4   125.27  3.000
 7UZ  HO6   O6   C5   110.49  3.000
 7UZ  H8A   C8   H8   106.56  3.000
 7UZ  H8A   C8   C10  109.16  3.000
 7UZ  H8    C8   C10  108.84  3.000
 7UZ  H8A   C8   C4   108.99  3.000
 7UZ  H8    C8   C4   108.25  3.000
 7UZ  C10   C8   C4   114.73  3.000
 7UZ  H10   C10  C17  107.06  3.000
 7UZ  H10   C10  C13  108.04  3.000
 7UZ  C17   C10  C13  109.91  3.000
 7UZ  H10   C10  C8   109.01  3.000
 7UZ  C13   C10  C8   112.99  3.000
 7UZ  C17   C10  C8   109.64  3.000
 7UZ  H13A  C13  H13  106.53  3.000
 7UZ  H13A  C13  C14  109.43  3.000
 7UZ  H13   C13  C14  109.16  3.000
 7UZ  H13A  C13  C10  108.71  3.000
 7UZ  H13   C13  C10  111.02  3.000
 7UZ  C14   C13  C10  111.83  3.000
 7UZ  H14A  C14  H14  106.45  3.000
 7UZ  H14A  C14  C15  110.41  3.000
 7UZ  H14   C14  C15  109.29  3.000
 7UZ  H14A  C14  C13  109.88  3.000
 7UZ  H14   C14  C13  109.12  3.000
 7UZ  C15   C14  C13  111.54  3.000
 7UZ  H15A  C15  H15  106.61  3.000
 7UZ  H15A  C15  C16  109.33  3.000
 7UZ  H15   C15  C16  110.30  3.000
 7UZ  H15A  C15  C14  109.27  3.000
 7UZ  H15   C15  C14  110.33  3.000
 7UZ  C16   C15  C14  110.89  3.000
 7UZ  H16A  C16  H16  106.52  3.000
 7UZ  H16A  C16  C17  110.04  3.000
 7UZ  H16   C16  C17  109.14  3.000
 7UZ  H16A  C16  C15  110.43  3.000
 7UZ  H16   C16  C15  109.25  3.000
 7UZ  C17   C16  C15  111.34  3.000
 7UZ  H17A  C17  H17  106.49  3.000
 7UZ  H17A  C17  C16  110.11  3.000
 7UZ  H17   C17  C16  109.33  3.000
 7UZ  H17A  C17  C10  109.81  3.000
 7UZ  H17   C17  C10  108.95  3.000
 7UZ  C16   C17  C10  111.99  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
 7UZ  CONST_01  HO2  O2   C1   O3     0.00   0.0  0
 7UZ  CONST_02  HO6  O6   C5   C4   180.00   0.0  0
 7UZ  Var_01    C15  C16  C17  C10   55.91  30.0  1
 7UZ  Var_02    C15  C14  C13  C10  -55.75  30.0  1
 7UZ  Var_03    C16  C15  C14  C13   54.95  30.0  1
 7UZ  Var_04    C17  C16  C15  C14  -54.95  30.0  1
 7UZ  Var_05    C10  C8   C4   C1    58.60  30.0  3
 7UZ  Var_06    O7   C5   C4   C1   129.53  30.0  2
 7UZ  Var_07    C5   C4   C1   O2   124.07  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
 7UZ  chir_01  C10  C8  C17  C13  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
 7UZ  plan-1  C1   0.020
 7UZ  plan-1  O2   0.020
 7UZ  plan-1  O3   0.020
 7UZ  plan-1  C4   0.020
 7UZ  plan-1  HO2  0.020
 7UZ  plan-2  C4   0.020
 7UZ  plan-2  C5   0.020
 7UZ  plan-2  O6   0.020
 7UZ  plan-2  O7   0.020
 7UZ  plan-2  HO6  0.020

