# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  3 02:04:38 2022
#   Inital geometry file: a 97 line input string
#   Ligand name: {(1S,2R)-2-[4-(1H-tetrazol-5-yl)benzene-1-carbonyl]cyclopentyl}acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C[C@@H]1CCC[C@H]1C(=O)c2ccc(cc2)c3[nH]nnn3
#
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
 VJG  VJG  "{(1S,2R)-2-[4-(1H-tetrazol-5-yl)benzene-1-carbonyl]cyclopentyl}acetic acid"  ligand  37  22  .  2022-08-11  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_VJG
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
 VJG  C12  C  CR6    0   0.028   1.3737  -32.3533  22.3605
 VJG  C13  C  CR16   0  -0.292   1.5535  -32.4903  23.7347
 VJG  C14  C  CR16   0  -0.253   2.1854  -31.5022  24.4698
 VJG  C15  C  CR16   0  -0.262   1.8453  -31.1978  21.7390
 VJG  C16  C  CR16   0  -0.269   2.4604  -30.1985  22.4684
 VJG  C17  C  CR6    0   0.043   2.6392  -30.3436  23.8442
 VJG  C18  C  CR5    0   0.500   3.2992  -29.3205  24.6440
 VJG  C02  C  C      0   0.414   0.7513  -33.4254  21.5183
 VJG  C03  C  CH1    0  -0.372  -0.0043  -34.5404  22.1916
 VJG  C04  C  CH2    0  -0.449   0.9001  -35.8017  22.3061
 VJG  C05  C  CH2    0  -0.429   0.2964  -36.8125  21.3322
 VJG  C06  C  CH2    0  -0.430  -1.1938  -36.5095  21.4047
 VJG  C07  C  CH1    0  -0.197  -1.2536  -34.9796  21.3957
 VJG  C08  C  CH2    0  -0.583  -2.5464  -34.4072  21.9477
 VJG  C09  C  C      0   0.422  -2.6474  -32.8713  21.9543
 VJG  N19  N  NR15   0  -0.503   3.6388  -28.0878  24.2541
 VJG  N20  N  N      0  -0.070   4.2170  -27.4580  25.2609
 VJG  N21  N  N      0  -0.137   4.2323  -28.2779  26.2367
 VJG  N22  N  N      0  -0.339   3.6771  -29.4371  25.8987
 VJG  O01  O  O      0  -0.410   0.9742  -33.4348  20.3243
 VJG  O10  O  O      0  -0.614  -3.7675  -32.3939  22.2219
 VJG  O11  O  OC    -1  -0.581  -1.6082  -32.2197  21.7063
 VJG  H1   H  HCR6   0   0.266   1.2140  -33.3773  24.2521
 VJG  H2   H  HCR6   0   0.268   2.3210  -31.6315  25.5350
 VJG  H3   H  HCR6   0   0.265   1.7258  -31.0741  20.6714
 VJG  H4   H  HCR6   0   0.263   2.8095  -29.3154  21.9488
 VJG  H5   H  HCH1   0   0.251  -0.3140  -34.2271  23.1886
 VJG  H6   H  HCH2   0   0.234   0.8437  -36.1876  23.3259
 VJG  H7   H  HCH2   0   0.238   1.9552  -35.6014  22.1091
 VJG  H8   H  HCH2   0   0.228   0.5467  -37.8429  21.5897
 VJG  H9   H  HCH2   0   0.217   0.6650  -36.6314  20.3188
 VJG  H10  H  HCH2   0   0.207  -1.6078  -36.8979  22.3419
 VJG  H11  H  HCH2   0   0.227  -1.7696  -36.9523  20.5894
 VJG  H12  H  HCH1   0   0.223  -1.1360  -34.6528  20.3581
 VJG  H13  H  HCH2   0   0.224  -3.3973  -34.8094  21.3875
 VJG  H14  H  HCH2   0   0.218  -2.6863  -34.7638  22.9768
 VJG  H15  H  HNR5   0   0.453   3.5041  -27.6165  23.3696

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
 VJG  O01  C02  double    1.215  0.020  1.215
 VJG  O10  C09  deloc     1.247  0.020  1.247
 VJG  C02  C03  single    1.506  0.020  1.506
 VJG  C02  C12  single    1.499  0.020  1.499
 VJG  C07  C06  single    1.531  0.020  1.531
 VJG  C07  C08  single    1.518  0.020  1.518
 VJG  C07  C03  single    1.545  0.020  1.545
 VJG  C09  C08  single    1.539  0.020  1.539
 VJG  C09  O11  deloc     1.251  0.020  1.251
 VJG  C06  C05  single    1.522  0.020  1.522
 VJG  C15  C12  aromatic  1.394  0.020  1.394
 VJG  C15  C16  aromatic  1.382  0.020  1.382
 VJG  C05  C04  single    1.528  0.020  1.528
 VJG  C03  C04  single    1.556  0.020  1.556
 VJG  C12  C13  aromatic  1.393  0.020  1.393
 VJG  C16  C17  aromatic  1.395  0.020  1.395
 VJG  C13  C14  aromatic  1.384  0.020  1.384
 VJG  C17  C14  aromatic  1.393  0.020  1.393
 VJG  C17  C18  single    1.457  0.020  1.457
 VJG  C18  N19  aromatic  1.337  0.020  1.337
 VJG  C18  N22  aromatic  1.316  0.020  1.316
 VJG  N19  N20  aromatic  1.321  0.020  1.321
 VJG  N22  N21  aromatic  1.329  0.020  1.329
 VJG  N20  N21  aromatic  1.275  0.020  1.275
 VJG  C13  H1   single    0.930  0.020  1.080
 VJG  C14  H2   single    0.930  0.020  1.080
 VJG  C15  H3   single    0.930  0.020  1.080
 VJG  C16  H4   single    0.930  0.020  1.080
 VJG  C03  H5   single    0.970  0.020  1.090
 VJG  C04  H6   single    0.970  0.020  1.090
 VJG  C04  H7   single    0.970  0.020  1.090
 VJG  C05  H8   single    0.970  0.020  1.090
 VJG  C05  H9   single    0.970  0.020  1.090
 VJG  C06  H10  single    0.970  0.020  1.090
 VJG  C06  H11  single    0.970  0.020  1.090
 VJG  C07  H12  single    0.970  0.020  1.090
 VJG  C08  H13  single    0.970  0.020  1.090
 VJG  C08  H14  single    0.970  0.020  1.090
 VJG  N19  H15  single    0.860  0.020  1.020

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
 VJG  C02  C12  C15  118.88  3.000
 VJG  C15  C12  C13  118.53  3.000
 VJG  C02  C12  C13  122.53  3.000
 VJG  H1   C13  C14  118.34  3.000
 VJG  H1   C13  C12  120.81  3.000
 VJG  C14  C13  C12  120.85  3.000
 VJG  H2   C14  C17  120.07  3.000
 VJG  H2   C14  C13  119.66  3.000
 VJG  C17  C14  C13  120.27  3.000
 VJG  H3   C15  C16  119.18  3.000
 VJG  H3   C15  C12  119.84  3.000
 VJG  C16  C15  C12  120.98  3.000
 VJG  H4   C16  C17  121.13  3.000
 VJG  H4   C16  C15  118.70  3.000
 VJG  C17  C16  C15  120.16  3.000
 VJG  C18  C17  C16  121.77  3.000
 VJG  C18  C17  C14  119.03  3.000
 VJG  C16  C17  C14  119.20  3.000
 VJG  N22  C18  N19  106.68  3.000
 VJG  N22  C18  C17  126.26  3.000
 VJG  N19  C18  C17  127.06  3.000
 VJG  O01  C02  C03  121.73  3.000
 VJG  C03  C02  C12  119.13  3.000
 VJG  O01  C02  C12  118.79  3.000
 VJG  H5   C03  C07  108.86  3.000
 VJG  H5   C03  C04  109.32  3.000
 VJG  C07  C03  C04  106.11  3.000
 VJG  H5   C03  C02  109.80  3.000
 VJG  C04  C03  C02  109.96  3.000
 VJG  C07  C03  C02  112.70  3.000
 VJG  H7   C04  H6   106.45  3.000
 VJG  H7   C04  C05  112.84  3.000
 VJG  H6   C04  C05  109.94  3.000
 VJG  H7   C04  C03  113.56  3.000
 VJG  H6   C04  C03  108.98  3.000
 VJG  C05  C04  C03  105.05  3.000
 VJG  H9   C05  H8   107.33  3.000
 VJG  H9   C05  C06  109.95  3.000
 VJG  H8   C05  C06  113.65  3.000
 VJG  H9   C05  C04  110.36  3.000
 VJG  H8   C05  C04  112.56  3.000
 VJG  C06  C05  C04  102.98  3.000
 VJG  H11  C06  H10  107.19  3.000
 VJG  H11  C06  C07  112.35  3.000
 VJG  H10  C06  C07  110.15  3.000
 VJG  H11  C06  C05  113.57  3.000
 VJG  H10  C06  C05  109.88  3.000
 VJG  C07  C06  C05  103.70  3.000
 VJG  H12  C07  C08  108.89  3.000
 VJG  H12  C07  C06  107.45  3.000
 VJG  C08  C07  C06  114.08  3.000
 VJG  H12  C07  C03  108.46  3.000
 VJG  C08  C07  C03  113.22  3.000
 VJG  C06  C07  C03  104.44  3.000
 VJG  H14  C08  H13  105.13  3.000
 VJG  H14  C08  C09  108.16  3.000
 VJG  H13  C08  C09  108.52  3.000
 VJG  H14  C08  C07  109.08  3.000
 VJG  H13  C08  C07  109.71  3.000
 VJG  C09  C08  C07  115.71  3.000
 VJG  O11  C09  O10  126.11  3.000
 VJG  O11  C09  C08  117.66  3.000
 VJG  O10  C09  C08  116.23  3.000
 VJG  H15  N19  N20  120.18  3.000
 VJG  H15  N19  C18  130.62  3.000
 VJG  N20  N19  C18  109.19  3.000
 VJG  N21  N20  N19  106.38  3.000
 VJG  N22  N21  N20  111.18  3.000
 VJG  N21  N22  C18  106.57  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
 VJG  CONST_01  C17  C16  C15  C12     0.00   0.0  0
 VJG  CONST_02  C17  C14  C13  C12     0.00   0.0  0
 VJG  CONST_03  C16  C15  C12  C13     0.00   0.0  0
 VJG  CONST_04  C16  C17  C14  C13     0.00   0.0  0
 VJG  CONST_05  C18  C17  C14  C13   180.00   0.0  0
 VJG  CONST_06  C15  C12  C13  C14     0.00   0.0  0
 VJG  CONST_07  C15  C16  C17  C14     0.00   0.0  0
 VJG  CONST_08  N19  C18  C17  C14   180.00   0.0  0
 VJG  CONST_09  N22  C18  C17  C14     0.00   0.0  0
 VJG  CONST_10  C18  C17  C16  C15   180.00   0.0  0
 VJG  CONST_11  N19  C18  C17  C16     0.00   0.0  0
 VJG  CONST_12  N22  C18  C17  C16   180.00   0.0  0
 VJG  CONST_13  N20  N19  C18  C17   180.00   0.0  0
 VJG  CONST_14  N21  N22  C18  C17   180.00   0.0  0
 VJG  CONST_15  N21  N20  N19  C18     0.00   0.0  0
 VJG  CONST_16  N20  N21  N22  C18     0.00   0.0  0
 VJG  CONST_17  N21  N22  C18  N19     0.00   0.0  0
 VJG  CONST_18  N22  N21  N20  N19     0.00   0.0  0
 VJG  CONST_19  N22  C18  N19  N20     0.00   0.0  0
 VJG  CONST_20  C02  C12  C13  C14   180.00   0.0  0
 VJG  CONST_21  C02  C12  C15  C16   180.00   0.0  0
 VJG  CONST_22  H4   C16  C15  C12   180.00   0.0  0
 VJG  CONST_23  H2   C14  C13  C12   180.00   0.0  0
 VJG  CONST_24  H3   C15  C12  C13   180.00   0.0  0
 VJG  CONST_25  H4   C16  C17  C14   180.00   0.0  0
 VJG  CONST_26  H1   C13  C12  C15   180.00   0.0  0
 VJG  CONST_27  H2   C14  C17  C16   180.00   0.0  0
 VJG  CONST_28  H3   C15  C16  C17   180.00   0.0  0
 VJG  CONST_29  H1   C13  C14  C17   180.00   0.0  0
 VJG  CONST_30  H15  N19  C18  C17     0.00   0.0  0
 VJG  CONST_31  H4   C16  C17  C18     0.00   0.0  0
 VJG  CONST_32  H2   C14  C17  C18     0.00   0.0  0
 VJG  CONST_33  H15  N19  N20  N21   180.00   0.0  0
 VJG  CONST_34  H15  N19  C18  N22   180.00   0.0  0
 VJG  Var_01    C06  C05  C04  C03   -33.47  30.0  1
 VJG  Var_02    C07  C06  C05  C04    42.76  30.0  1
 VJG  Var_03    C03  C02  C12  C13    15.10  30.0  2
 VJG  Var_04    C03  C02  C12  C15  -167.80  30.0  2
 VJG  Var_05    H8   C05  C04  C03  -156.26  30.0  1
 VJG  Var_06    H9   C05  C04  C03    83.86  30.0  1
 VJG  Var_07    H10  C06  C05  C04   -74.96  30.0  1
 VJG  Var_08    H11  C06  C05  C04   164.99  30.0  1
 VJG  Var_09    H6   C04  C05  C06    83.65  30.0  1
 VJG  Var_10    H7   C04  C05  C06  -157.68  30.0  1
 VJG  Var_11    H8   C05  C06  C07   164.82  30.0  1
 VJG  Var_12    H9   C05  C06  C07   -74.86  30.0  1
 VJG  Var_13    O01  C02  C12  C13  -158.30  30.0  2
 VJG  Var_14    O01  C02  C12  C15    18.80  30.0  2
 VJG  Var_15    O10  C09  C08  C07   170.05  30.0  2
 VJG  Var_16    O11  C09  C08  C07   -10.62  30.0  2
 VJG  Var_17    H13  C08  C09  O10    46.27  30.0  3
 VJG  Var_18    H14  C08  C09  O10   -67.29  30.0  3
 VJG  Var_19    H13  C08  C09  O11  -134.39  30.0  3
 VJG  Var_20    H14  C08  C09  O11   112.05  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
 VJG  chir_01  C03  C02  C07  C04  negativ
 VJG  chir_02  C07  C03  C08  C06  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
 VJG  plan-1  C17  0.020
 VJG  plan-1  C18  0.020
 VJG  plan-1  N19  0.020
 VJG  plan-1  N20  0.020
 VJG  plan-1  N21  0.020
 VJG  plan-1  N22  0.020
 VJG  plan-1  H15  0.020
 VJG  plan-2  C12  0.020
 VJG  plan-2  C13  0.020
 VJG  plan-2  C14  0.020
 VJG  plan-2  C15  0.020
 VJG  plan-2  C16  0.020
 VJG  plan-2  C17  0.020
 VJG  plan-2  C18  0.020
 VJG  plan-2  C02  0.020
 VJG  plan-2  H1   0.020
 VJG  plan-2  H2   0.020
 VJG  plan-2  H3   0.020
 VJG  plan-2  H4   0.020
 VJG  plan-3  C08  0.020
 VJG  plan-3  C09  0.020
 VJG  plan-3  O10  0.020
 VJG  plan-3  O11  0.020
 VJG  plan-4  C12  0.020
 VJG  plan-4  C02  0.020
 VJG  plan-4  C03  0.020
 VJG  plan-4  O01  0.020

