# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 18:17:39 2020
#   Inital geometry file: a 70 line input string
#   Ligand name: (2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)\C=C\c1cc(Cl)ccc1n2cnnn2
#
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
 E29  E29  '(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoic acid'  ligand  24  17  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_E29
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
 E29  C24  C   C     0   0.540  -2.1923  -2.9511   0.1617
 E29  O25  O   O     0  -0.441  -3.1739  -2.4869   0.6913
 E29  C26  C   C1    0  -0.386  -0.9377  -2.2153  -0.0897
 E29  C27  C   C1    0  -0.213  -0.8273  -0.9345   0.2666
 E29  C28  C   CR6   0   0.132   0.3831  -0.1296   0.1015
 E29  C29  C   CR16  0  -0.273   1.6433  -0.7268   0.0952
 E29  C30  C   CR6   0  -0.015   2.7851   0.0462  -0.0112
 E29  C31  C   CR16  0  -0.221   2.7152   1.4273  -0.1144
 E29  C32  C   CR16  0  -0.265   1.4710   2.0319  -0.1242
 E29  C33  C   CR6   0   0.316   0.3250   1.2620  -0.0138
 E29  N34  N   NR5   0  -0.410  -0.9264   1.9208  -0.0333
 E29  C35  C   CR15  0   0.152  -1.3701   2.9246   0.7313
 E29  N36  N   N     0  -0.324  -2.5684   3.2427   0.3245
 E29  N37  N   N     0  -0.116  -2.8411   2.4231  -0.6943
 E29  N38  N   N     0  -0.077  -1.8736   1.6320  -0.9242
 E29  CL   CL  CL    0  -0.099   4.3285  -0.7262  -0.0002
 E29  H26  H   H     0   0.292  -0.1325  -2.7482  -0.5803
 E29  H27  H   H     0   0.281  -1.6832  -0.4521   0.7250
 E29  H29  H   HCR6  0   0.296   1.7320  -1.7983   0.2089
 E29  H31  H   HCR6  0   0.301   3.6110   2.0263  -0.1960
 E29  H32  H   HCR6  0   0.304   1.3961   3.1057  -0.2306
 E29  H35  H   HCR5  0   0.338  -0.8150   3.3624   1.5440
 E29  OXT  O   OH1   0  -0.598  -2.1130  -4.2029  -0.2709
 E29  HXT  H   HOH1  0   0.485  -2.9422  -4.6704  -0.0905

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
 E29  C24  O25  double    1.208  0.020  1.208
 E29  C24  C26  single    1.476  0.020  1.476
 E29  C26  C27  double    1.334  0.020  1.334
 E29  C27  C28  single    1.463  0.020  1.463
 E29  C28  C29  aromatic  1.395  0.020  1.395
 E29  C28  C33  aromatic  1.398  0.020  1.398
 E29  C29  C30  aromatic  1.383  0.020  1.383
 E29  C30  C31  aromatic  1.387  0.020  1.387
 E29  C30  CL   single    1.726  0.020  1.726
 E29  C31  C32  aromatic  1.383  0.020  1.383
 E29  C32  C33  aromatic  1.385  0.020  1.385
 E29  C33  N34  single    1.414  0.020  1.414
 E29  N34  C35  aromatic  1.338  0.020  1.338
 E29  N34  N38  aromatic  1.332  0.020  1.332
 E29  C35  N36  aromatic  1.305  0.020  1.305
 E29  N36  N37  aromatic  1.336  0.020  1.336
 E29  N37  N38  aromatic  1.271  0.020  1.271
 E29  C26  H26  single    0.930  0.020  1.080
 E29  C27  H27  single    0.930  0.020  1.080
 E29  C29  H29  single    0.930  0.020  1.080
 E29  C31  H31  single    0.930  0.020  1.080
 E29  C32  H32  single    0.930  0.020  1.080
 E29  C35  H35  single    0.930  0.020  1.080
 E29  C24  OXT  single    1.327  0.020  1.327
 E29  OXT  HXT  single    0.850  0.020  0.980

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
 E29  OXT  C24  C26  111.35  3.000
 E29  OXT  C24  O25  123.65  3.000
 E29  C26  C24  O25  125.01  3.000
 E29  H26  C26  C27  122.13  3.000
 E29  H26  C26  C24  117.63  3.000
 E29  C27  C26  C24  120.23  3.000
 E29  H27  C27  C28  117.13  3.000
 E29  H27  C27  C26  118.35  3.000
 E29  C28  C27  C26  124.51  3.000
 E29  C33  C28  C29  117.61  3.000
 E29  C33  C28  C27  121.52  3.000
 E29  C29  C28  C27  120.84  3.000
 E29  H29  C29  C30  119.63  3.000
 E29  H29  C29  C28  119.86  3.000
 E29  C30  C29  C28  120.47  3.000
 E29  CL   C30  C31  119.42  3.000
 E29  CL   C30  C29  119.19  3.000
 E29  C31  C30  C29  121.39  3.000
 E29  H31  C31  C32  120.18  3.000
 E29  H31  C31  C30  121.06  3.000
 E29  C32  C31  C30  118.76  3.000
 E29  H32  C32  C33  120.16  3.000
 E29  H32  C32  C31  119.79  3.000
 E29  C33  C32  C31  120.04  3.000
 E29  N34  C33  C32  118.17  3.000
 E29  N34  C33  C28  120.11  3.000
 E29  C32  C33  C28  121.72  3.000
 E29  N38  N34  C35  108.00  3.000
 E29  N38  N34  C33  122.51  3.000
 E29  C35  N34  C33  129.44  3.000
 E29  H35  C35  N36  127.55  3.000
 E29  H35  C35  N34  124.42  3.000
 E29  N36  C35  N34  108.03  3.000
 E29  N37  N36  C35  106.00  3.000
 E29  N38  N37  N36  111.38  3.000
 E29  N37  N38  N34  106.59  3.000
 E29  HXT  OXT  C24  110.08  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
 E29  CONST_01  C31  C30  C29  C28    0.00   0.0  0
 E29  CONST_02  C31  C32  C33  C28    0.00   0.0  0
 E29  CONST_05  C32  C33  C28  C29    0.00   0.0  0
 E29  CONST_06  N34  C33  C28  C29  180.00   0.0  0
 E29  CONST_07  C32  C31  C30  C29    0.00   0.0  0
 E29  CONST_08  C33  C28  C29  C30    0.00   0.0  0
 E29  CONST_09  C33  C32  C31  C30    0.00   0.0  0
 E29  CONST_10  N34  C33  C32  C31  180.00   0.0  0
 E29  CONST_13  N36  C35  N34  C33  180.00   0.0  0
 E29  CONST_14  N37  N38  N34  C33  180.00   0.0  0
 E29  CONST_15  N37  N36  C35  N34    0.00   0.0  0
 E29  CONST_16  N36  N37  N38  N34    0.00   0.0  0
 E29  CONST_17  N37  N38  N34  C35    0.00   0.0  0
 E29  CONST_18  N38  N37  N36  C35    0.00   0.0  0
 E29  CONST_19  N38  N34  C35  N36    0.00   0.0  0
 E29  CONST_20  C30  C29  C28  C27  180.00   0.0  0
 E29  CONST_21  C32  C33  C28  C27  180.00   0.0  0
 E29  CONST_22  N34  C33  C28  C27    0.00   0.0  0
 E29  CONST_23  CL   C30  C29  C28  180.00   0.0  0
 E29  CONST_24  CL   C30  C31  C32  180.00   0.0  0
 E29  CONST_25  H32  C32  C33  C28  180.00   0.0  0
 E29  CONST_26  H31  C31  C30  C29  180.00   0.0  0
 E29  CONST_27  H29  C29  C30  C31  180.00   0.0  0
 E29  CONST_28  H35  C35  N34  C33    0.00   0.0  0
 E29  CONST_29  HXT  OXT  C24  O25    0.00   0.0  0
 E29  Var_01    C29  C28  C27  C26  -27.43  30.0  2
 E29  Var_02    C28  C27  C26  C24  177.96   0.0  2
 E29  Var_03    C27  C26  C24  O25   -0.48  30.0  2

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
 E29  plan-1  C33  0.020
 E29  plan-1  N34  0.020
 E29  plan-1  C35  0.020
 E29  plan-1  N36  0.020
 E29  plan-1  N37  0.020
 E29  plan-1  N38  0.020
 E29  plan-1  H35  0.020
 E29  plan-2  C27  0.020
 E29  plan-2  C28  0.020
 E29  plan-2  C29  0.020
 E29  plan-2  C30  0.020
 E29  plan-2  C31  0.020
 E29  plan-2  C32  0.020
 E29  plan-2  C33  0.020
 E29  plan-2  N34  0.020
 E29  plan-2  CL   0.020
 E29  plan-2  H29  0.020
 E29  plan-2  H31  0.020
 E29  plan-2  H32  0.020
 E29  plan-3  C24  0.020
 E29  plan-3  O25  0.020
 E29  plan-3  C26  0.020
 E29  plan-3  OXT  0.020
 E29  plan-3  HXT  0.020
 E29  plan-4  C24  0.020
 E29  plan-4  C26  0.020
 E29  plan-4  C27  0.020
 E29  plan-4  C28  0.020
 E29  plan-4  H26  0.020
 E29  plan-4  H27  0.020

