# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 02:05:42 2022
#   Inital geometry file: a 58 line input string
#   Ligand name: 4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1coc2CCCCc12
#
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
 NXT  NXT  '4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid'  ligand  21  12  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_NXT
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
 NXT  C7  C  CH2    0  -0.493  -47.4177  13.8745  28.6243
 NXT  C6  C  CH2    0  -0.451  -47.6070  13.6774  30.1306
 NXT  C5  C  CH2    0  -0.446  -47.4167  14.9744  30.9156
 NXT  C4  C  CH2    0  -0.520  -48.4642  16.0242  30.5331
 NXT  C8  C  CR5    0  -0.011  -48.1265  15.1115  28.1736
 NXT  C3  C  CR5    0   0.315  -48.5790  16.0356  29.0535
 NXT  O2  O  O      0  -0.427  -49.1865  17.0551  28.4031
 NXT  C2  C  CR15   0  -0.034  -49.1104  16.7795  27.0829
 NXT  C1  C  CR5    0  -0.200  -48.4695  15.6032  26.8644
 NXT  C   C  C      0   0.340  -48.2106  14.9907  25.5140
 NXT  O1  O  O      0  -0.599  -48.5835  15.6569  24.5269
 NXT  O   O  OC    -1  -0.590  -47.6510  13.8757  25.5020
 NXT  H1  H  HCH2   0   0.233  -47.7824  13.0020  28.0819
 NXT  H2  H  HCH2   0   0.222  -46.3510  13.9482  28.3877
 NXT  H3  H  HCH2   0   0.219  -48.6127  13.2897  30.3215
 NXT  H4  H  HCH2   0   0.231  -46.9091  12.9193  30.4920
 NXT  H5  H  HCH2   0   0.236  -47.4684  14.7788  31.9879
 NXT  H6  H  HCH2   0   0.223  -46.4178  15.3736  30.7161
 NXT  H7  H  HCH2   0   0.249  -48.1774  17.0073  30.9163
 NXT  H8  H  HCH2   0   0.240  -49.4264  15.7805  30.9976
 NXT  H9  H  HCR5   0   0.264  -49.5509  17.5032  26.4159

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
 NXT  O1  C   deloc     1.248  0.020  1.248
 NXT  O   C   deloc     1.248  0.020  1.248
 NXT  C   C1  single    1.505  0.020  1.505
 NXT  C1  C2  aromatic  1.357  0.020  1.357
 NXT  C1  C8  aromatic  1.440  0.020  1.440
 NXT  C2  O2  aromatic  1.351  0.020  1.351
 NXT  C8  C7  single    1.495  0.020  1.495
 NXT  C8  C3  aromatic  1.354  0.020  1.354
 NXT  O2  C3  aromatic  1.353  0.020  1.353
 NXT  C7  C6  single    1.531  0.020  1.531
 NXT  C3  C4  single    1.484  0.020  1.484
 NXT  C6  C5  single    1.528  0.020  1.528
 NXT  C4  C5  single    1.532  0.020  1.532
 NXT  C7  H1  single    0.970  0.020  1.090
 NXT  C7  H2  single    0.970  0.020  1.090
 NXT  C6  H3  single    0.970  0.020  1.090
 NXT  C6  H4  single    0.970  0.020  1.090
 NXT  C5  H5  single    0.970  0.020  1.090
 NXT  C5  H6  single    0.970  0.020  1.090
 NXT  C4  H7  single    0.970  0.020  1.090
 NXT  C4  H8  single    0.970  0.020  1.090
 NXT  C2  H9  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
 NXT  H2  C7  H1  105.79  3.000
 NXT  H2  C7  C8  109.93  3.000
 NXT  H1  C7  C8  110.71  3.000
 NXT  H2  C7  C6  109.98  3.000
 NXT  H1  C7  C6  110.19  3.000
 NXT  C8  C7  C6  110.15  3.000
 NXT  H4  C6  H3  106.48  3.000
 NXT  H4  C6  C5  109.86  3.000
 NXT  H3  C6  C5  108.99  3.000
 NXT  H4  C6  C7  109.64  3.000
 NXT  H3  C6  C7  109.32  3.000
 NXT  C5  C6  C7  112.38  3.000
 NXT  H6  C5  H5  106.73  3.000
 NXT  H6  C5  C4  109.19  3.000
 NXT  H5  C5  C4  109.63  3.000
 NXT  H6  C5  C6  109.25  3.000
 NXT  H5  C5  C6  110.29  3.000
 NXT  C4  C5  C6  111.62  3.000
 NXT  H8  C4  H7  106.36  3.000
 NXT  H8  C4  C3  110.88  3.000
 NXT  H7  C4  C3  111.28  3.000
 NXT  H8  C4  C5  110.01  3.000
 NXT  H7  C4  C5  110.45  3.000
 NXT  C3  C4  C5  107.88  3.000
 NXT  C1  C8  C3  106.16  3.000
 NXT  C3  C8  C7  121.82  3.000
 NXT  C1  C8  C7  132.03  3.000
 NXT  O2  C3  C8  110.60  3.000
 NXT  O2  C3  C4  121.30  3.000
 NXT  C8  C3  C4  128.09  3.000
 NXT  C2  O2  C3  106.90  3.000
 NXT  H9  C2  C1  132.45  3.000
 NXT  H9  C2  O2  116.40  3.000
 NXT  C1  C2  O2  111.15  3.000
 NXT  C   C1  C2  125.33  3.000
 NXT  C2  C1  C8  105.19  3.000
 NXT  C   C1  C8  129.48  3.000
 NXT  O   C   O1  127.12  3.000
 NXT  O   C   C1  116.71  3.000
 NXT  O1  C   C1  116.17  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
 NXT  CONST_01  O2  C2  C1  C8     0.00   0.0  0
 NXT  CONST_02  C2  O2  C3  C8     0.00   0.0  0
 NXT  CONST_03  C2  C1  C8  C3     0.00   0.0  0
 NXT  CONST_04  C1  C2  O2  C3     0.00   0.0  0
 NXT  CONST_05  C1  C8  C3  O2     0.00   0.0  0
 NXT  CONST_06  C   C1  C8  C7     0.00   0.0  0
 NXT  CONST_07  C   C1  C8  C3   180.00   0.0  0
 NXT  CONST_08  C   C1  C2  O2   180.00   0.0  0
 NXT  CONST_09  H9  C2  C1  C8   180.00   0.0  0
 NXT  Var_01    C4  C5  C6  C7    63.04  30.0  1
 NXT  Var_02    C1  C8  C7  C6  -166.64  30.0  1
 NXT  Var_03    C3  C4  C5  C6   -44.74  30.0  1
 NXT  Var_04    C8  C7  C6  C5   -44.46  30.0  1
 NXT  Var_05    C8  C3  C4  C5    14.97  30.0  1
 NXT  Var_06    O1  C   C1  C8  -177.87  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
 NXT  plan-1  C1  0.020
 NXT  plan-1  C   0.020
 NXT  plan-1  O1  0.020
 NXT  plan-1  O   0.020
 NXT  plan-2  C7  0.020
 NXT  plan-2  C4  0.020
 NXT  plan-2  C8  0.020
 NXT  plan-2  C3  0.020
 NXT  plan-2  O2  0.020
 NXT  plan-2  C2  0.020
 NXT  plan-2  C1  0.020
 NXT  plan-2  C   0.020
 NXT  plan-2  H9  0.020

