# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 01:23:07 2020
#   Inital geometry file: a 98 line input string
#   Ligand name: (2~{R})-2-[(1-cyclopentyl-1,2,3,4-tetrazol-5-yl)sulfanyl]-~{N}-(furan-2-ylmethyl)propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](Sc1nnnn1C2CCCC2)C(=O)NCc3occc3
#
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
 C05  C05  (2~{R})-2-[(1-cyclopentyl-1,2,3,4-tetrazol-5-yl)sulfanyl]-~{N}-(furan-2-ylmethyl)propanamide  ligand  41  22  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_C05
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
 C05  N    N  N     0  -0.076  -3.9444   1.3394   1.1680
 C05  S    S  S2    0   0.106  -0.8099  -0.6670   0.2805
 C05  O1   O  O     0  -0.405   4.8400  -0.5166  -1.0446
 C05  C    C  CR5   0   0.375  -2.0041   0.4785   0.8008
 C05  C1   C  CH1   0  -0.105  -4.0449  -0.8280   0.0572
 C05  N1   N  N     0  -0.125  -3.0476   2.1399   1.5819
 C05  C2   C  CH2   0  -0.457  -5.2722  -1.2483   0.8858
 C05  N2   N  N     0  -0.350  -1.8263   1.6467   1.3762
 C05  C3   C  CH2   0  -0.444  -6.4689  -0.6598   0.1441
 C05  N3   N  NR5   0  -0.336  -3.3203   0.2779   0.6719
 C05  C4   C  CH2   0  -0.452  -6.0693  -0.8266  -1.3192
 C05  C5   C  CH2   0  -0.450  -4.5872  -0.4411  -1.3388
 C05  C6   C  CH1   0  -0.521   0.6921   0.3333   0.5653
 C05  C7   C  C     0   0.604   1.8248  -0.6792   0.5335
 C05  C8   C  CH3   0  -0.635   0.8865   1.3895  -0.5149
 C05  C9   C  CH2   0  -0.414   4.1520  -1.0594   1.2215
 C05  C10  C  CR5   0   0.368   5.1441  -0.4912   0.2711
 C05  C11  C  CR15  0  -0.377   6.3492   0.1005   0.4536
 C05  C12  C  CR15  0  -0.335   6.8200   0.4618  -0.8468
 C05  C13  C  CR15  0  -0.006   5.8592   0.0646  -1.7117
 C05  H    H  HCH1  0   0.289  -3.3301  -1.6477  -0.0047
 C05  H2   H  HCH2  0   0.254  -5.3328  -2.3380   0.8662
 C05  H1   H  HCH2  0   0.259  -5.1977  -0.9504   1.9312
 C05  H4   H  HCH2  0   0.241  -7.4037  -1.1615   0.3957
 C05  H3   H  HCH2  0   0.230  -6.5852   0.3997   0.3860
 C05  H5   H  HCH2  0   0.230  -6.1958  -1.8698  -1.6200
 C05  H6   H  HCH2  0   0.242  -6.6604  -0.2168  -2.0026
 C05  H13  H  HNH1  0   0.414   2.8945   0.5536   1.7368
 C05  H8   H  HCH2  0   0.252  -4.4831   0.6350  -1.4870
 C05  H7   H  HCH2  0   0.257  -4.0291  -0.9306  -2.1361
 C05  H9   H  HCH1  0   0.324   0.6127   0.8020   1.5474
 C05  H12  H  HCH3  0   0.249   0.9677   0.9333  -1.5004
 C05  H11  H  HCH3  0   0.262   0.0521   2.0872  -0.5209
 C05  H10  H  HCH3  0   0.253   1.7944   1.9624  -0.3226
 C05  H15  H  HCH2  0   0.290   4.5813  -1.0382   2.2225
 C05  H14  H  HCH2  0   0.280   3.9347  -2.1023   0.9883
 C05  H16  H  HCR5  0   0.264   6.8429   0.2624   1.3986
 C05  H17  H  HCR5  0   0.264   7.7455   0.9537  -1.0981
 C05  H18  H  HCR5  0   0.278   5.7648   0.1237  -2.7838
 C05  O    O  O     0  -0.476   1.7242  -1.7090  -0.1142
 C05  N4   N  NH1   0  -0.620   2.9067  -0.3200   1.2338

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
 C05  N1   N    aromatic  1.271  0.020  1.271
 C05  N1   N2   aromatic  1.333  0.020  1.333
 C05  N    N3   aromatic  1.328  0.020  1.328
 C05  N2   C    aromatic  1.314  0.020  1.314
 C05  N3   C    aromatic  1.338  0.020  1.338
 C05  N3   C1   single    1.458  0.020  1.458
 C05  C    S    single    1.735  0.020  1.735
 C05  C5   C1   single    1.547  0.020  1.547
 C05  C5   C4   single    1.531  0.020  1.531
 C05  C1   C2   single    1.539  0.020  1.539
 C05  O    C7   double    1.221  0.020  1.221
 C05  S    C6   single    1.827  0.020  1.827
 C05  C4   C3   single    1.526  0.020  1.526
 C05  C7   C6   single    1.520  0.020  1.520
 C05  C7   N4   single    1.338  0.020  1.338
 C05  C2   C3   single    1.526  0.020  1.526
 C05  O1   C13  aromatic  1.350  0.020  1.350
 C05  O1   C10  aromatic  1.351  0.020  1.351
 C05  C6   C8   single    1.523  0.020  1.523
 C05  C13  C12  aromatic  1.352  0.020  1.352
 C05  C9   C10  single    1.487  0.020  1.487
 C05  C9   N4   single    1.448  0.020  1.448
 C05  C10  C11  aromatic  1.355  0.020  1.355
 C05  C12  C11  aromatic  1.429  0.020  1.429
 C05  C1   H    single    0.970  0.020  1.090
 C05  C2   H2   single    0.970  0.020  1.090
 C05  C2   H1   single    0.970  0.020  1.090
 C05  C3   H4   single    0.970  0.020  1.090
 C05  C3   H3   single    0.970  0.020  1.090
 C05  C4   H5   single    0.970  0.020  1.090
 C05  C4   H6   single    0.970  0.020  1.090
 C05  N4   H13  single    0.860  0.020  1.020
 C05  C5   H8   single    0.970  0.020  1.090
 C05  C5   H7   single    0.970  0.020  1.090
 C05  C6   H9   single    0.970  0.020  1.090
 C05  C8   H12  single    0.970  0.020  1.090
 C05  C8   H11  single    0.970  0.020  1.090
 C05  C8   H10  single    0.970  0.020  1.090
 C05  C9   H15  single    0.970  0.020  1.090
 C05  C9   H14  single    0.970  0.020  1.090
 C05  C11  H16  single    0.930  0.020  1.080
 C05  C12  H17  single    0.930  0.020  1.080
 C05  C13  H18  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
 C05  N3   N    N1   107.06  3.000
 C05  C6   S    C     99.07  3.000
 C05  C13  O1   C10  107.66  3.000
 C05  N3   C    N2   107.98  3.000
 C05  N3   C    S    123.33  3.000
 C05  N2   C    S    128.69  3.000
 C05  H    C1   C5   111.53  3.000
 C05  H    C1   N3   105.58  3.000
 C05  C5   C1   N3   111.41  3.000
 C05  H    C1   C2   110.38  3.000
 C05  C5   C1   C2   105.94  3.000
 C05  N3   C1   C2   112.12  3.000
 C05  N2   N1   N    111.29  3.000
 C05  H1   C2   H2   107.09  3.000
 C05  H1   C2   C3   114.48  3.000
 C05  H2   C2   C3   109.44  3.000
 C05  H1   C2   C1   112.79  3.000
 C05  H2   C2   C1   107.89  3.000
 C05  C3   C2   C1   104.97  3.000
 C05  N1   N2   C    105.81  3.000
 C05  H3   C3   H4   107.69  3.000
 C05  H3   C3   C4   110.25  3.000
 C05  H4   C3   C4   113.30  3.000
 C05  H3   C3   C2   110.47  3.000
 C05  H4   C3   C2   112.50  3.000
 C05  C4   C3   C2   102.62  3.000
 C05  C1   N3   C    130.05  3.000
 C05  C1   N3   N    122.03  3.000
 C05  C    N3   N    107.86  3.000
 C05  H6   C4   H5   107.37  3.000
 C05  H6   C4   C5   112.08  3.000
 C05  H5   C4   C5   110.41  3.000
 C05  H6   C4   C3   113.45  3.000
 C05  H5   C4   C3   109.75  3.000
 C05  C5   C4   C3   103.78  3.000
 C05  H7   C5   H8   107.14  3.000
 C05  H7   C5   C4   113.08  3.000
 C05  H8   C5   C4   110.02  3.000
 C05  H7   C5   C1   111.63  3.000
 C05  H8   C5   C1   109.62  3.000
 C05  C4   C5   C1   105.36  3.000
 C05  H9   C6   C8   110.48  3.000
 C05  H9   C6   C7   111.06  3.000
 C05  C8   C6   C7   110.61  3.000
 C05  H9   C6   S    108.40  3.000
 C05  C8   C6   S    111.96  3.000
 C05  C7   C6   S    104.16  3.000
 C05  C6   C7   N4   114.39  3.000
 C05  N4   C7   O    124.81  3.000
 C05  C6   C7   O    120.78  3.000
 C05  H10  C8   H11  107.62  3.000
 C05  H10  C8   H12  108.52  3.000
 C05  H11  C8   H12  108.72  3.000
 C05  H10  C8   C6   110.21  3.000
 C05  H11  C8   C6   110.53  3.000
 C05  H12  C8   C6   111.15  3.000
 C05  H14  C9   H15  107.07  3.000
 C05  H14  C9   C10  111.21  3.000
 C05  H15  C9   C10  108.48  3.000
 C05  H14  C9   N4   108.59  3.000
 C05  H15  C9   N4   108.73  3.000
 C05  C10  C9   N4   112.59  3.000
 C05  C11  C10  C9   132.40  3.000
 C05  C11  C10  O1   109.86  3.000
 C05  C9   C10  O1   117.73  3.000
 C05  H16  C11  C12  127.48  3.000
 C05  H16  C11  C10  126.21  3.000
 C05  C12  C11  C10  106.30  3.000
 C05  H17  C12  C13  126.51  3.000
 C05  H17  C12  C11  127.61  3.000
 C05  C13  C12  C11  105.88  3.000
 C05  H18  C13  C12  133.02  3.000
 C05  H18  C13  O1   116.68  3.000
 C05  C12  C13  O1   110.30  3.000
 C05  H13  N4   C9   117.19  3.000
 C05  H13  N4   C7   118.95  3.000
 C05  C9   N4   C7   123.63  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
 C05  CONST_01  C    N2   N1   N      0.00   0.0  0
 C05  CONST_02  N2   C    N3   N      0.00   0.0  0
 C05  CONST_03  C11  C12  C13  O1     0.00   0.0  0
 C05  CONST_04  C12  C11  C10  O1     0.00   0.0  0
 C05  CONST_05  N1   N    N3   C      0.00   0.0  0
 C05  CONST_06  N3   C    N2   N1     0.00   0.0  0
 C05  CONST_07  N3   N    N1   N2     0.00   0.0  0
 C05  CONST_08  C12  C13  O1   C10    0.00   0.0  0
 C05  CONST_09  C13  C12  C11  C10    0.00   0.0  0
 C05  CONST_10  C13  O1   C10  C11    0.00   0.0  0
 C05  CONST_11  N1   N    N3   C1   180.00   0.0  0
 C05  CONST_12  N2   C    N3   C1   180.00   0.0  0
 C05  CONST_13  S    C    N3   N    180.00   0.0  0
 C05  CONST_14  N1   N2   C    S    180.00   0.0  0
 C05  CONST_15  C1   N3   C    S      0.00   0.0  0
 C05  CONST_16  C13  O1   C10  C9   180.00   0.0  0
 C05  CONST_17  C12  C11  C10  C9   180.00   0.0  0
 C05  CONST_18  H17  C12  C13  O1   180.00   0.0  0
 C05  CONST_19  H16  C11  C10  O1   180.00   0.0  0
 C05  CONST_20  H18  C13  O1   C10  180.00   0.0  0
 C05  CONST_21  C9   N4   C7   O      0.00   0.0  0
 C05  CONST_22  C9   N4   C7   C6   180.00   0.0  0
 C05  CONST_23  H13  N4   C7   O    180.00   0.0  0
 C05  Var_01    C3   C4   C5   C1    30.21  30.0  1
 C05  Var_02    C4   C3   C2   C1    37.14  30.0  1
 C05  Var_03    C5   C4   C3   C2   -41.70  30.0  1
 C05  Var_04    N4   C9   C10  O1   -64.30  30.0  1
 C05  Var_05    C10  C9   N4   C7    97.09  30.0  2

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
 C05  chir_01  C1  N3  C5  C2  positiv
 C05  chir_02  C6  S   C7  C8  negativ

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
 C05  plan-1  O1   0.020
 C05  plan-1  C9   0.020
 C05  plan-1  C10  0.020
 C05  plan-1  C11  0.020
 C05  plan-1  C12  0.020
 C05  plan-1  C13  0.020
 C05  plan-1  H16  0.020
 C05  plan-1  H17  0.020
 C05  plan-1  H18  0.020
 C05  plan-2  N    0.020
 C05  plan-2  S    0.020
 C05  plan-2  C    0.020
 C05  plan-2  C1   0.020
 C05  plan-2  N1   0.020
 C05  plan-2  N2   0.020
 C05  plan-2  N3   0.020
 C05  plan-3  C6   0.020
 C05  plan-3  C7   0.020
 C05  plan-3  C9   0.020
 C05  plan-3  H13  0.020
 C05  plan-3  O    0.020
 C05  plan-3  N4   0.020

