# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 12:59:16 2020
#   Inital geometry file: a 67 line input string
#   Ligand name: (1R)-1-(naphthalen-2-yl)ethane-1,2-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H](O)c1ccc2ccccc2c1
#
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
 4T7  4T7  (1R)-1-(naphthalen-2-yl)ethane-1,2-diol  ligand  26  14  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4T7
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
 4T7  CAI  C  CR16  0  -0.381  -0.0107   0.8686   0.4144
 4T7  CAM  C  CR66  0   0.142  -1.3808   0.5961   0.1951
 4T7  CAG  C  CR16  0  -0.314  -2.3737   1.5963   0.3227
 4T7  CAD  C  CR16  0  -0.258  -3.6923   1.3002   0.1084
 4T7  CAC  C  CR16  0  -0.260  -4.0812  -0.0101  -0.2433
 4T7  CAF  C  CR16  0  -0.309  -3.1423  -0.9972  -0.3737
 4T7  CAL  C  CR66  0   0.098  -1.7720  -0.7205  -0.1584
 4T7  CAH  C  CR16  0  -0.299  -0.7732  -1.7150  -0.2793
 4T7  CAE  C  CR16  0  -0.310   0.5430  -1.4181  -0.0608
 4T7  CAK  C  CR6   0   0.112   0.9433  -0.1062   0.2884
 4T7  CAN  C  CH1   0  -0.074   2.4057   0.2240   0.4911
 4T7  OAB  O  OH1   0  -0.658   3.0818  -0.7556   1.2440
 4T7  CAJ  C  CH2   0  -0.169   3.0597   0.4777  -0.8601
 4T7  OAA  O  OH1   0  -0.665   4.3934   0.8734  -0.6573
 4T7  H1   H  HCR6  0   0.251   0.2809   1.8761   0.6930
 4T7  H2   H  HCR6  0   0.255  -2.0743   2.6017   0.5933
 4T7  H3   H  HCR6  0   0.258  -4.4448   2.0715   0.2073
 4T7  H4   H  HCR6  0   0.259  -5.1274  -0.2311  -0.4090
 4T7  H5   H  HCR6  0   0.256  -3.4394  -2.0034  -0.6444
 4T7  H6   H  HCR6  0   0.255  -1.0661  -2.7237  -0.5447
 4T7  H7   H  HCR6  0   0.246   1.2805  -2.2056  -0.1568
 4T7  H8   H  HCH1  0   0.247   2.4661   1.1474   1.0763
 4T7  H9   H  HOH1  0   0.450   3.3509  -1.4764   0.6658
 4T7  H10  H  HCH2  0   0.199   2.9922  -0.4374  -1.4688
 4T7  H11  H  HCH2  0   0.213   2.4760   1.2455  -1.3827
 4T7  H12  H  HOH1  0   0.457   4.7871   1.0505  -1.5162

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
 4T7  CAC  CAF  aromatic  1.368  0.020  1.368
 4T7  CAC  CAD  aromatic  1.411  0.020  1.411
 4T7  CAF  CAL  aromatic  1.414  0.020  1.414
 4T7  CAD  CAG  aromatic  1.368  0.020  1.368
 4T7  CAL  CAH  aromatic  1.415  0.020  1.415
 4T7  CAL  CAM  aromatic  1.418  0.020  1.418
 4T7  CAH  CAE  aromatic  1.367  0.020  1.367
 4T7  CAG  CAM  aromatic  1.415  0.020  1.415
 4T7  CAM  CAI  aromatic  1.414  0.020  1.414
 4T7  CAE  CAK  aromatic  1.415  0.020  1.415
 4T7  CAI  CAK  aromatic  1.370  0.020  1.370
 4T7  CAK  CAN  single    1.513  0.020  1.513
 4T7  CAN  CAJ  single    1.522  0.020  1.522
 4T7  CAN  OAB  single    1.408  0.020  1.408
 4T7  CAJ  OAA  single    1.406  0.020  1.406
 4T7  CAI  H1   single    0.930  0.020  1.080
 4T7  CAG  H2   single    0.930  0.020  1.080
 4T7  CAD  H3   single    0.930  0.020  1.080
 4T7  CAC  H4   single    0.930  0.020  1.080
 4T7  CAF  H5   single    0.930  0.020  1.080
 4T7  CAH  H6   single    0.930  0.020  1.080
 4T7  CAE  H7   single    0.930  0.020  1.080
 4T7  CAN  H8   single    0.970  0.020  1.090
 4T7  OAB  H9   single    0.850  0.020  0.980
 4T7  CAJ  H10  single    0.970  0.020  1.090
 4T7  CAJ  H11  single    0.970  0.020  1.090
 4T7  OAA  H12  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
 4T7  H1   CAI  CAK  119.82  3.000
 4T7  H1   CAI  CAM  118.62  3.000
 4T7  CAK  CAI  CAM  121.56  3.000
 4T7  CAL  CAM  CAG  119.02  3.000
 4T7  CAG  CAM  CAI  121.98  3.000
 4T7  CAL  CAM  CAI  119.00  3.000
 4T7  H2   CAG  CAD  120.41  3.000
 4T7  H2   CAG  CAM  118.99  3.000
 4T7  CAD  CAG  CAM  120.60  3.000
 4T7  H3   CAD  CAC  119.54  3.000
 4T7  H3   CAD  CAG  120.11  3.000
 4T7  CAC  CAD  CAG  120.36  3.000
 4T7  H4   CAC  CAF  120.09  3.000
 4T7  H4   CAC  CAD  119.61  3.000
 4T7  CAF  CAC  CAD  120.29  3.000
 4T7  H5   CAF  CAL  119.03  3.000
 4T7  H5   CAF  CAC  120.37  3.000
 4T7  CAL  CAF  CAC  120.60  3.000
 4T7  CAH  CAL  CAF  122.24  3.000
 4T7  CAH  CAL  CAM  118.63  3.000
 4T7  CAF  CAL  CAM  119.12  3.000
 4T7  H6   CAH  CAE  120.12  3.000
 4T7  H6   CAH  CAL  118.98  3.000
 4T7  CAE  CAH  CAL  120.90  3.000
 4T7  H7   CAE  CAK  120.21  3.000
 4T7  H7   CAE  CAH  118.92  3.000
 4T7  CAK  CAE  CAH  120.87  3.000
 4T7  CAN  CAK  CAE  120.58  3.000
 4T7  CAN  CAK  CAI  120.37  3.000
 4T7  CAE  CAK  CAI  119.04  3.000
 4T7  H8   CAN  CAJ  108.07  3.000
 4T7  H8   CAN  OAB  105.93  3.000
 4T7  CAJ  CAN  OAB  112.59  3.000
 4T7  H8   CAN  CAK  108.00  3.000
 4T7  OAB  CAN  CAK  112.58  3.000
 4T7  CAJ  CAN  CAK  109.43  3.000
 4T7  H9   OAB  CAN  109.51  3.000
 4T7  H11  CAJ  H10  106.60  3.000
 4T7  H11  CAJ  OAA  112.12  3.000
 4T7  H10  CAJ  OAA  111.83  3.000
 4T7  H11  CAJ  CAN  108.12  3.000
 4T7  H10  CAJ  CAN  109.01  3.000
 4T7  OAA  CAJ  CAN  109.05  3.000
 4T7  H12  OAA  CAJ  108.15  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
 4T7  CONST_01  CAF  CAL  CAM  CAI  180.00  0.0  0
 4T7  CONST_02  CAH  CAL  CAM  CAI    0.00  0.0  0
 4T7  CONST_03  CAD  CAG  CAM  CAI  180.00  0.0  0
 4T7  CONST_04  CAH  CAE  CAK  CAI    0.00  0.0  0
 4T7  CONST_05  CAC  CAF  CAL  CAM    0.00  0.0  0
 4T7  CONST_06  CAE  CAH  CAL  CAM    0.00  0.0  0
 4T7  CONST_07  CAC  CAD  CAG  CAM    0.00  0.0  0
 4T7  CONST_08  CAE  CAK  CAI  CAM    0.00  0.0  0
 4T7  CONST_09  CAF  CAC  CAD  CAG    0.00  0.0  0
 4T7  CONST_10  CAF  CAL  CAM  CAG    0.00  0.0  0
 4T7  CONST_11  CAH  CAL  CAM  CAG  180.00  0.0  0
 4T7  CONST_12  CAK  CAI  CAM  CAG  180.00  0.0  0
 4T7  CONST_13  CAL  CAF  CAC  CAD    0.00  0.0  0
 4T7  CONST_14  CAL  CAM  CAG  CAD    0.00  0.0  0
 4T7  CONST_15  CAH  CAL  CAF  CAC  180.00  0.0  0
 4T7  CONST_16  CAE  CAH  CAL  CAF  180.00  0.0  0
 4T7  CONST_17  CAK  CAE  CAH  CAL    0.00  0.0  0
 4T7  CONST_18  CAK  CAI  CAM  CAL    0.00  0.0  0
 4T7  CONST_19  CAN  CAK  CAI  CAM  180.00  0.0  0
 4T7  CONST_20  CAN  CAK  CAE  CAH  180.00  0.0  0
 4T7  CONST_21  H2   CAG  CAM  CAI    0.00  0.0  0
 4T7  CONST_22  H7   CAE  CAK  CAI  180.00  0.0  0
 4T7  CONST_23  H5   CAF  CAL  CAM  180.00  0.0  0
 4T7  CONST_24  H6   CAH  CAL  CAM  180.00  0.0  0
 4T7  CONST_25  H3   CAD  CAG  CAM  180.00  0.0  0
 4T7  CONST_26  H4   CAC  CAD  CAG  180.00  0.0  0
 4T7  CONST_27  H1   CAI  CAM  CAG    0.00  0.0  0

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
 4T7  chir_01  CAN  CAK  CAJ  OAB  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
 4T7  plan-1  CAI  0.020
 4T7  plan-1  CAM  0.020
 4T7  plan-1  CAG  0.020
 4T7  plan-1  CAD  0.020
 4T7  plan-1  CAC  0.020
 4T7  plan-1  CAF  0.020
 4T7  plan-1  CAL  0.020
 4T7  plan-1  CAH  0.020
 4T7  plan-1  CAE  0.020
 4T7  plan-1  CAK  0.020
 4T7  plan-1  CAN  0.020
 4T7  plan-1  H1   0.020
 4T7  plan-1  H2   0.020
 4T7  plan-1  H3   0.020
 4T7  plan-1  H4   0.020
 4T7  plan-1  H5   0.020
 4T7  plan-1  H6   0.020
 4T7  plan-1  H7   0.020

