# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 19:19:46 2022
#   Inital geometry file: a 108 line input string
#   Ligand name: (3~{R})-3-azanyl-4-[5-[4-(4-chloranylphenoxy)phenyl]-1,2,3,4-tetrazol-2-yl]butanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](Cn1nnc(n1)c2ccc(Oc3ccc(Cl)cc3)cc2)CC(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
 RZB  RZB  '(3~{R})-3-azanyl-4-[5-[4-(4-chloranylphenoxy)phenyl]-1,2,3,4-tetrazol-2-yl]butanoic acid'  ligand  41  26  .  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_RZB
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
 RZB  C1   C   CR16   0  -0.203  -23.0691  -0.2048  -1.9203
 RZB  C2   C   CR6    0  -0.056  -22.9768   1.1786  -1.9708
 RZB  C3   C   CR16   0  -0.200  -24.1055   1.9653  -1.8207
 RZB  C11  C   CR6    0   0.043  -29.9991   1.3825  -0.1706
 RZB  C12  C   CR16   0  -0.282  -29.8565   0.9673  -1.4930
 RZB  C13  C   CR16   0  -0.292  -28.7186   0.2890  -1.8993
 RZB  C14  C   CR5    0   0.362  -31.1814   2.1242   0.2551
 RZB  C21  C   CH1    0  -0.098  -35.3851   2.9305   0.0766
 RZB  C23  C   CH2    0  -0.562  -36.6906   3.6829  -0.1821
 RZB  C24  C   C      0   0.405  -36.9240   4.0551  -1.6604
 RZB  C4   C   CR16   0  -0.340  -25.3424   1.3698  -1.6146
 RZB  C5   C   CR6    0   0.371  -25.4389  -0.0153  -1.5578
 RZB  C6   C   CR16   0  -0.328  -24.3006  -0.8006  -1.7113
 RZB  O7   O   O2     0  -0.506  -26.6118  -0.6817  -1.3789
 RZB  C8   C   CR6    0   0.301  -27.7198   0.0178  -0.9773
 RZB  C9   C   CR16   0  -0.280  -27.8496   0.4140   0.3464
 RZB  C10  C   CR16   0  -0.278  -28.9882   1.0922   0.7449
 RZB  N15  N   N      0  -0.339  -31.4447   2.4681   1.5266
 RZB  N16  N   N      0  -0.061  -32.5554   3.1295   1.5026
 RZB  N17  N   NR5    0  -0.104  -32.9364   3.1791   0.2606
 RZB  N18  N   N      0  -0.274  -32.1215   2.5680  -0.5603
 RZB  CL1  CL  CL     0  -0.134  -21.4334   1.9281  -2.2240
 RZB  N22  N   NH2    0  -0.801  -35.3025   1.7595  -0.7832
 RZB  O25  O   OC    -1  -0.607  -36.1282   4.8842  -2.1528
 RZB  O26  O   O      0  -0.605  -37.8861   3.5141  -2.2382
 RZB  H1   H   HCR6   0   0.282  -22.1878  -0.8206  -2.0382
 RZB  H2   H   HCR6   0   0.283  -24.0345   3.0436  -1.8649
 RZB  H3   H   HCR6   0   0.267  -30.6332   1.1766  -2.2166
 RZB  H4   H   HCR6   0   0.277  -28.6094  -0.0286  -2.9283
 RZB  H5   H   HCH2   0   0.279  -34.0640   4.0783  -1.2057
 RZB  H6   H   HCH2   0   0.272  -34.2573   4.7475   0.4199
 RZB  H7   H   HCH1   0   0.222  -35.3798   2.6684   1.1457
 RZB  H8   H   HCH2   0   0.227  -36.6884   4.5910   0.4291
 RZB  H9   H   HCH2   0   0.219  -37.5089   3.0597   0.1883
 RZB  H10  H   HCR6   0   0.290  -26.2138   2.0017  -1.5064
 RZB  H11  H   HCR6   0   0.279  -24.3792  -1.8793  -1.6684
 RZB  H12  H   HCR6   0   0.282  -27.0675   0.1941   1.0621
 RZB  H13  H   HCR6   0   0.266  -29.0848   1.4024   1.7767
 RZB  H14  H   HNH2   0   0.347  -34.5993   1.1162  -0.4415
 RZB  H15  H   HNH2   0   0.349  -36.1773   1.2513  -0.7419
 RZB  C20  C   CH2    0  -0.271  -34.1713   3.8274  -0.1559

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
 RZB  CL1  C2   single    1.734  0.020  1.734
 RZB  C2   C1   aromatic  1.387  0.020  1.387
 RZB  C2   C3   aromatic  1.384  0.020  1.384
 RZB  C1   C6   aromatic  1.384  0.020  1.384
 RZB  O26  C24  deloc     1.246  0.020  1.246
 RZB  O25  C24  deloc     1.250  0.020  1.250
 RZB  C3   C4   aromatic  1.388  0.020  1.388
 RZB  C24  C23  single    1.542  0.020  1.542
 RZB  C6   C5   aromatic  1.391  0.020  1.391
 RZB  C4   C5   aromatic  1.390  0.020  1.390
 RZB  N22  C21  single    1.455  0.020  1.455
 RZB  C23  C21  single    1.529  0.020  1.529
 RZB  C5   O7   single    1.361  0.020  1.361
 RZB  C13  C12  aromatic  1.386  0.020  1.386
 RZB  C13  C8   aromatic  1.386  0.020  1.386
 RZB  C21  C20  single    1.527  0.020  1.527
 RZB  C12  C11  aromatic  1.393  0.020  1.393
 RZB  C20  N17  single    1.456  0.020  1.456
 RZB  O7   C8   single    1.371  0.020  1.371
 RZB  N18  N17  aromatic  1.308  0.020  1.308
 RZB  N18  C14  aromatic  1.321  0.020  1.321
 RZB  C8   C9   aromatic  1.388  0.020  1.388
 RZB  N17  N16  aromatic  1.300  0.020  1.300
 RZB  C11  C14  single    1.459  0.020  1.459
 RZB  C11  C10  aromatic  1.394  0.020  1.394
 RZB  C14  N15  aromatic  1.343  0.020  1.343
 RZB  C9   C10  aromatic  1.384  0.020  1.384
 RZB  N16  N15  aromatic  1.293  0.020  1.293
 RZB  C1   H1   single    0.930  0.020  1.080
 RZB  C3   H2   single    0.930  0.020  1.080
 RZB  C12  H3   single    0.930  0.020  1.080
 RZB  C13  H4   single    0.930  0.020  1.080
 RZB  C20  H5   single    0.970  0.020  1.090
 RZB  C20  H6   single    0.970  0.020  1.090
 RZB  C21  H7   single    0.970  0.020  1.090
 RZB  C23  H8   single    0.970  0.020  1.090
 RZB  C23  H9   single    0.970  0.020  1.090
 RZB  C4   H10  single    0.930  0.020  1.080
 RZB  C6   H11  single    0.930  0.020  1.080
 RZB  C9   H12  single    0.930  0.020  1.080
 RZB  C10  H13  single    0.930  0.020  1.080
 RZB  N22  H14  single    0.890  0.020  1.040
 RZB  N22  H15  single    0.890  0.020  1.040

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
 RZB  H1   C1   C6   119.76  3.000
 RZB  H1   C1   C2   120.63  3.000
 RZB  C6   C1   C2   119.60  3.000
 RZB  CL1  C2   C3   119.73  3.000
 RZB  C3   C2   C1   120.57  3.000
 RZB  CL1  C2   C1   119.70  3.000
 RZB  H2   C3   C4   119.49  3.000
 RZB  H2   C3   C2   120.58  3.000
 RZB  C4   C3   C2   119.93  3.000
 RZB  C10  C11  C14  120.11  3.000
 RZB  C10  C11  C12  119.14  3.000
 RZB  C14  C11  C12  120.75  3.000
 RZB  H3   C12  C13  119.22  3.000
 RZB  H3   C12  C11  120.24  3.000
 RZB  C13  C12  C11  120.54  3.000
 RZB  H4   C13  C8   120.15  3.000
 RZB  H4   C13  C12  120.35  3.000
 RZB  C8   C13  C12  119.50  3.000
 RZB  N18  C14  N15  111.02  3.000
 RZB  N15  C14  C11  124.41  3.000
 RZB  N18  C14  C11  124.56  3.000
 RZB  H7   C21  N22  112.45  3.000
 RZB  H7   C21  C23  106.60  3.000
 RZB  N22  C21  C23  110.15  3.000
 RZB  H7   C21  C20  106.49  3.000
 RZB  C23  C21  C20  111.34  3.000
 RZB  N22  C21  C20  109.73  3.000
 RZB  H9   C23  H8   106.57  3.000
 RZB  H9   C23  C24  110.43  3.000
 RZB  H8   C23  C24  109.60  3.000
 RZB  H9   C23  C21  107.54  3.000
 RZB  H8   C23  C21  108.18  3.000
 RZB  C24  C23  C21  114.22  3.000
 RZB  O26  C24  O25  126.64  3.000
 RZB  O25  C24  C23  116.18  3.000
 RZB  O26  C24  C23  117.17  3.000
 RZB  H10  C4   C5   121.48  3.000
 RZB  H10  C4   C3   118.82  3.000
 RZB  C5   C4   C3   119.70  3.000
 RZB  O7   C5   C6   116.31  3.000
 RZB  O7   C5   C4   123.59  3.000
 RZB  C6   C5   C4   120.08  3.000
 RZB  H11  C6   C5   119.91  3.000
 RZB  H11  C6   C1   119.98  3.000
 RZB  C5   C6   C1   120.11  3.000
 RZB  C8   O7   C5   119.04  3.000
 RZB  C9   C8   O7   120.05  3.000
 RZB  C9   C8   C13  120.74  3.000
 RZB  O7   C8   C13  119.18  3.000
 RZB  H12  C9   C10  120.24  3.000
 RZB  H12  C9   C8   120.33  3.000
 RZB  C10  C9   C8   119.44  3.000
 RZB  H13  C10  C9   119.25  3.000
 RZB  H13  C10  C11  120.12  3.000
 RZB  C9   C10  C11  120.63  3.000
 RZB  N16  N15  C14  106.37  3.000
 RZB  N17  N16  N15  106.80  3.000
 RZB  N18  N17  N16  113.52  3.000
 RZB  N16  N17  C20  122.62  3.000
 RZB  N18  N17  C20  123.85  3.000
 RZB  N17  N18  C14  102.29  3.000
 RZB  H15  N22  H14  105.51  3.000
 RZB  H15  N22  C21  109.32  3.000
 RZB  H14  N22  C21  110.57  3.000
 RZB  H6   C20  H5   108.91  3.000
 RZB  H6   C20  N17  106.98  3.000
 RZB  H5   C20  N17  107.22  3.000
 RZB  H6   C20  C21  110.67  3.000
 RZB  H5   C20  C21  111.22  3.000
 RZB  N17  C20  C21  111.67  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
 RZB  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 RZB  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 RZB  CONST_03  C5   C6   C1   C2     0.00   0.0  0
 RZB  CONST_04  C5   C4   C3   C2     0.00   0.0  0
 RZB  CONST_05  C6   C1   C2   C3     0.00   0.0  0
 RZB  CONST_06  C6   C5   C4   C3     0.00   0.0  0
 RZB  CONST_07  C8   C13  C12  C11    0.00   0.0  0
 RZB  CONST_08  N17  N18  C14  C11  180.00   0.0  0
 RZB  CONST_09  N16  N15  C14  C11  180.00   0.0  0
 RZB  CONST_10  C8   C9   C10  C11    0.00   0.0  0
 RZB  CONST_11  C9   C8   C13  C12    0.00   0.0  0
 RZB  CONST_12  N18  C14  C11  C12    0.00   0.0  0
 RZB  CONST_13  N15  C14  C11  C12  180.00   0.0  0
 RZB  CONST_14  C9   C10  C11  C12    0.00   0.0  0
 RZB  CONST_15  C14  C11  C12  C13  180.00   0.0  0
 RZB  CONST_16  C10  C11  C12  C13    0.00   0.0  0
 RZB  CONST_17  C10  C9   C8   C13    0.00   0.0  0
 RZB  CONST_18  N16  N17  N18  C14    0.00   0.0  0
 RZB  CONST_19  C9   C10  C11  C14  180.00   0.0  0
 RZB  CONST_20  N17  N16  N15  C14    0.00   0.0  0
 RZB  CONST_21  N18  C14  C11  C10  180.00   0.0  0
 RZB  CONST_22  N15  C14  C11  C10    0.00   0.0  0
 RZB  CONST_23  N17  N18  C14  N15    0.00   0.0  0
 RZB  CONST_24  N18  N17  N16  N15    0.00   0.0  0
 RZB  CONST_25  N18  C14  N15  N16    0.00   0.0  0
 RZB  CONST_26  O7   C5   C6   C1   180.00   0.0  0
 RZB  CONST_27  O7   C5   C4   C3   180.00   0.0  0
 RZB  CONST_28  O7   C8   C13  C12  180.00   0.0  0
 RZB  CONST_29  C20  N17  N18  C14  180.00   0.0  0
 RZB  CONST_30  N15  N16  N17  C20  180.00   0.0  0
 RZB  CONST_31  CL1  C2   C3   C4   180.00   0.0  0
 RZB  CONST_32  CL1  C2   C1   C6   180.00   0.0  0
 RZB  CONST_33  C10  C9   C8   O7   180.00   0.0  0
 RZB  CONST_34  H2   C3   C2   C1   180.00   0.0  0
 RZB  CONST_35  H11  C6   C1   C2   180.00   0.0  0
 RZB  CONST_36  H10  C4   C3   C2   180.00   0.0  0
 RZB  CONST_37  H1   C1   C2   C3   180.00   0.0  0
 RZB  CONST_38  H4   C13  C12  C11  180.00   0.0  0
 RZB  CONST_39  H12  C9   C10  C11  180.00   0.0  0
 RZB  CONST_40  H13  C10  C11  C12  180.00   0.0  0
 RZB  CONST_41  H3   C12  C11  C14    0.00   0.0  0
 RZB  Var_01    C9   C8   O7   C5   -76.49  30.0  2
 RZB  Var_02    N18  N17  C20  C21   98.25  30.0  2
 RZB  Var_03    O26  C24  C23  C21  114.53  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
 RZB  chir_01  C21  N22  C23  C20  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
 RZB  plan-1  C11  0.020
 RZB  plan-1  C14  0.020
 RZB  plan-1  N15  0.020
 RZB  plan-1  N16  0.020
 RZB  plan-1  N17  0.020
 RZB  plan-1  N18  0.020
 RZB  plan-1  C20  0.020
 RZB  plan-2  C1   0.020
 RZB  plan-2  C2   0.020
 RZB  plan-2  C3   0.020
 RZB  plan-2  C4   0.020
 RZB  plan-2  C5   0.020
 RZB  plan-2  C6   0.020
 RZB  plan-2  O7   0.020
 RZB  plan-2  CL1  0.020
 RZB  plan-2  H1   0.020
 RZB  plan-2  H2   0.020
 RZB  plan-2  H10  0.020
 RZB  plan-2  H11  0.020
 RZB  plan-3  C11  0.020
 RZB  plan-3  C12  0.020
 RZB  plan-3  C13  0.020
 RZB  plan-3  C14  0.020
 RZB  plan-3  O7   0.020
 RZB  plan-3  C8   0.020
 RZB  plan-3  C9   0.020
 RZB  plan-3  C10  0.020
 RZB  plan-3  H3   0.020
 RZB  plan-3  H4   0.020
 RZB  plan-3  H12  0.020
 RZB  plan-3  H13  0.020
 RZB  plan-4  C23  0.020
 RZB  plan-4  C24  0.020
 RZB  plan-4  O25  0.020
 RZB  plan-4  O26  0.020

