# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 17 20:47:18 2020
#   Inital geometry file: a 67 line input string
#   Ligand name: (2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)methanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)Cc2cccc(CO)c2O1
#
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
 0LV  0LV  (2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)methanol  ligand  27  13  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0LV
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
 0LV  CAH  C  CH2   0  -0.495  -1.9552   1.1442  -0.1558
 0LV  CAM  C  CR5   0   0.187  -2.1607  -0.3666   0.1059
 0LV  CAA  C  CH3   0  -0.669  -3.1365  -1.0155  -0.8542
 0LV  CAB  C  CH3   0  -0.652  -2.5392  -0.6286   1.5552
 0LV  OAI  O  O     0  -0.499  -0.8526  -0.9691  -0.1191
 0LV  CAL  C  CR56  0   0.407   0.0779   0.0052  -0.0856
 0LV  CAK  C  CR56  0  -0.011  -0.4648   1.2803  -0.0853
 0LV  CAF  C  CR16  0  -0.341   0.3677   2.3838  -0.0590
 0LV  CAD  C  CR16  0  -0.268   1.7442   2.1757  -0.0306
 0LV  CAE  C  CR16  0  -0.313   2.2692   0.8869  -0.0310
 0LV  CAJ  C  CR6   0  -0.087   1.4449  -0.2372  -0.0542
 0LV  CAG  C  CH2   0  -0.174   1.9535  -1.6505  -0.0481
 0LV  OAC  O  OH1   0  -0.668   3.3536  -1.6569   0.0562
 0LV  H1   H  HCH2  0   0.264  -2.3334   1.4388  -1.1395
 0LV  H2   H  HCH2  0   0.264  -2.4791   1.7510   0.5848
 0LV  H3   H  HCH3  0   0.239  -2.8387  -0.8528  -1.8907
 0LV  H4   H  HCH3  0   0.238  -3.2111  -2.0897  -0.6772
 0LV  H5   H  HCH3  0   0.235  -4.1302  -0.5870  -0.7202
 0LV  H6   H  HCH3  0   0.233  -3.5215  -0.2058   1.7678
 0LV  H7   H  HCH3  0   0.237  -2.5812  -1.6987   1.7623
 0LV  H8   H  HCH3  0   0.236  -1.8242  -0.1707   2.2414
 0LV  H9   H  HCR6  0   0.249  -0.0384   3.3880  -0.0602
 0LV  H10  H  HCR6  0   0.247   2.4178   3.0222  -0.0074
 0LV  H11  H  HCR6  0   0.251   3.3428   0.7595  -0.0057
 0LV  H12  H  HCH2  0   0.214   1.4850  -2.1927   0.7851
 0LV  H13  H  HCH2  0   0.215   1.6170  -2.1545  -0.9649
 0LV  H14  H  HOH1  0   0.462   3.6450  -2.5728   0.0620

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
 0LV  CAD  CAF  aromatic  1.392  0.020  1.392
 0LV  CAD  CAE  aromatic  1.392  0.020  1.392
 0LV  CAF  CAK  aromatic  1.382  0.020  1.382
 0LV  CAE  CAJ  aromatic  1.394  0.020  1.394
 0LV  CAK  CAH  single    1.498  0.020  1.498
 0LV  CAK  CAL  aromatic  1.386  0.020  1.386
 0LV  CAH  CAM  single    1.547  0.020  1.547
 0LV  CAB  CAM  single    1.521  0.020  1.521
 0LV  CAJ  CAL  aromatic  1.389  0.020  1.389
 0LV  CAJ  CAG  single    1.502  0.020  1.502
 0LV  CAL  OAI  single    1.348  0.020  1.348
 0LV  CAM  OAI  single    1.458  0.020  1.458
 0LV  CAM  CAA  single    1.515  0.020  1.515
 0LV  CAG  OAC  single    1.404  0.020  1.404
 0LV  CAH  H1   single    0.970  0.020  1.090
 0LV  CAH  H2   single    0.970  0.020  1.090
 0LV  CAA  H3   single    0.970  0.020  1.090
 0LV  CAA  H4   single    0.970  0.020  1.090
 0LV  CAA  H5   single    0.970  0.020  1.090
 0LV  CAB  H6   single    0.970  0.020  1.090
 0LV  CAB  H7   single    0.970  0.020  1.090
 0LV  CAB  H8   single    0.970  0.020  1.090
 0LV  CAF  H9   single    0.930  0.020  1.080
 0LV  CAD  H10  single    0.930  0.020  1.080
 0LV  CAE  H11  single    0.930  0.020  1.080
 0LV  CAG  H12  single    0.970  0.020  1.090
 0LV  CAG  H13  single    0.970  0.020  1.090
 0LV  OAC  H14  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
 0LV  H2   CAH  H1   107.13  3.000
 0LV  H2   CAH  CAK  113.27  3.000
 0LV  H1   CAH  CAK  111.20  3.000
 0LV  H2   CAH  CAM  111.37  3.000
 0LV  H1   CAH  CAM  111.66  3.000
 0LV  CAK  CAH  CAM  102.29  3.000
 0LV  OAI  CAM  CAB  107.42  3.000
 0LV  OAI  CAM  CAA  107.65  3.000
 0LV  CAB  CAM  CAA  111.71  3.000
 0LV  CAA  CAM  CAH  113.37  3.000
 0LV  OAI  CAM  CAH  104.97  3.000
 0LV  CAB  CAM  CAH  111.25  3.000
 0LV  H5   CAA  H4   107.73  3.000
 0LV  H5   CAA  H3   107.88  3.000
 0LV  H4   CAA  H3   108.64  3.000
 0LV  H5   CAA  CAM  109.93  3.000
 0LV  H4   CAA  CAM  111.28  3.000
 0LV  H3   CAA  CAM  111.25  3.000
 0LV  H8   CAB  H7   108.50  3.000
 0LV  H8   CAB  H6   107.75  3.000
 0LV  H7   CAB  H6   107.98  3.000
 0LV  H8   CAB  CAM  111.33  3.000
 0LV  H7   CAB  CAM  111.07  3.000
 0LV  H6   CAB  CAM  110.08  3.000
 0LV  CAL  OAI  CAM  108.48  3.000
 0LV  CAJ  CAL  CAK  123.10  3.000
 0LV  CAJ  CAL  OAI  123.64  3.000
 0LV  CAK  CAL  OAI  113.26  3.000
 0LV  CAF  CAK  CAL  119.91  3.000
 0LV  CAL  CAK  CAH  107.82  3.000
 0LV  CAF  CAK  CAH  132.25  3.000
 0LV  H9   CAF  CAD  120.61  3.000
 0LV  H9   CAF  CAK  120.94  3.000
 0LV  CAD  CAF  CAK  118.45  3.000
 0LV  H10  CAD  CAE  119.32  3.000
 0LV  H10  CAD  CAF  119.93  3.000
 0LV  CAE  CAD  CAF  120.75  3.000
 0LV  H11  CAE  CAJ  119.49  3.000
 0LV  H11  CAE  CAD  118.93  3.000
 0LV  CAJ  CAE  CAD  121.58  3.000
 0LV  CAG  CAJ  CAE  123.94  3.000
 0LV  CAG  CAJ  CAL  119.84  3.000
 0LV  CAE  CAJ  CAL  116.21  3.000
 0LV  H13  CAG  H12  106.00  3.000
 0LV  H13  CAG  OAC  111.42  3.000
 0LV  H12  CAG  OAC  111.51  3.000
 0LV  H13  CAG  CAJ  108.93  3.000
 0LV  H12  CAG  CAJ  108.84  3.000
 0LV  OAC  CAG  CAJ  110.02  3.000
 0LV  H14  OAC  CAG  107.89  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
 0LV  CONST_01  CAD  CAF  CAK  CAL     0.00   0.0  0
 0LV  CONST_02  CAD  CAE  CAJ  CAL     0.00   0.0  0
 0LV  CONST_03  CAE  CAD  CAF  CAK     0.00   0.0  0
 0LV  CONST_04  CAE  CAJ  CAL  CAK     0.00   0.0  0
 0LV  CONST_05  CAJ  CAE  CAD  CAF     0.00   0.0  0
 0LV  CONST_06  CAJ  CAL  CAK  CAF     0.00   0.0  0
 0LV  CONST_07  CAG  CAJ  CAL  OAI     0.00   0.0  0
 0LV  CONST_08  CAG  CAJ  CAL  CAK   180.00   0.0  0
 0LV  CONST_09  CAG  CAJ  CAE  CAD   180.00   0.0  0
 0LV  CONST_10  H9   CAF  CAK  CAH     0.00   0.0  0
 0LV  CONST_11  H11  CAE  CAJ  CAL   180.00   0.0  0
 0LV  CONST_12  H10  CAD  CAF  CAK   180.00   0.0  0
 0LV  Var_01    CAF  CAK  CAH  CAM  -170.40  30.0  1
 0LV  Var_02    CAK  CAL  OAI  CAM   -10.45  30.0  1
 0LV  Var_03    CAK  CAH  CAM  OAI   -16.96  30.0  1
 0LV  Var_04    OAC  CAG  CAJ  CAL  -176.91  30.0  2
 0LV  Var_05    H6   CAB  CAM  CAH    66.40  30.0  3
 0LV  Var_06    H3   CAA  CAM  CAH    55.35  30.0  3

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
 0LV  plan-1  CAH  0.020
 0LV  plan-1  OAI  0.020
 0LV  plan-1  CAL  0.020
 0LV  plan-1  CAK  0.020
 0LV  plan-1  CAF  0.020
 0LV  plan-1  CAD  0.020
 0LV  plan-1  CAE  0.020
 0LV  plan-1  CAJ  0.020
 0LV  plan-1  CAG  0.020
 0LV  plan-1  H9   0.020
 0LV  plan-1  H10  0.020
 0LV  plan-1  H11  0.020

