# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 12:06:18 2020
#   Inital geometry file: a 114 line input string
#   Ligand name: 3-chloro-5-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4,6-dihydroxy-2-methylbenzaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)=CCC/C(C)=C/Cc1c(O)c(Cl)c(C)c(C=O)c1O
#
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
 RNB  RNB  3-chloro-5-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4,6-dihydroxy-2-methylbenzaldehyde  ligand  45  22  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_RNB
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
 RNB  CAA  C   CH3   0  -0.721  -4.1170   2.0675   1.9886
 RNB  CAO  C   C     0   0.077  -5.1921   1.2388   1.3501
 RNB  CAB  C   CH3   0  -0.706  -6.5624   1.4534   1.9256
 RNB  CAJ  C   C1    0  -0.252  -4.9978   0.3768   0.3486
 RNB  CAL  C   CH2   0  -0.488  -3.7156   0.0390  -0.3453
 RNB  CAN  C   CH2   0  -0.486  -3.2903  -1.4143  -0.0811
 RNB  CAP  C   C     0   0.121  -2.0484  -1.8108  -0.8355
 RNB  CAC  C   CH3   0  -0.724  -2.2203  -1.9679  -2.3164
 RNB  CAK  C   C1    0  -0.237  -0.9000  -1.9851  -0.1782
 RNB  CAM  C   CH2   0  -0.617   0.4466  -2.3241  -0.7518
 RNB  CAV  C   CR6   0  -0.124   1.4287  -1.2060  -0.4995
 RNB  CAS  C   CR6   0   0.395   1.4532  -0.1037  -1.3570
 RNB  OAG  O   OH1   0  -0.606   0.6258  -0.1191  -2.3908
 RNB  CAU  C   CR6   0  -0.236   2.3202   0.9890  -1.1300
 RNB  CAI  C   C1    0   0.145   2.2732   2.1142  -2.0343
 RNB  OAE  O   O     0  -0.457   1.5345   2.1819  -3.0142
 RNB  CAQ  C   CR6   0   0.154   3.1931   0.9860  -0.0152
 RNB  CAD  C   CH3   0  -0.748   4.1180   2.1402   0.2430
 RNB  CAT  C   CR6   0  -0.249   3.1422  -0.0970   0.8339
 RNB  CL   CL  CL    0  -0.107   4.1395  -0.1904   2.2502
 RNB  CAR  C   CR6   0   0.421   2.2694  -1.1817   0.6061
 RNB  OAF  O   OH1   0  -0.587   2.3042  -2.1573   1.5119
 RNB  H1   H   HCH3  0   0.236  -4.2881   3.1312   1.8031
 RNB  H2   H   HCH3  0   0.233  -4.1321   1.9380   3.0736
 RNB  H3   H   HCH3  0   0.239  -3.1151   1.8261   1.6404
 RNB  H4   H   HCH3  0   0.230  -6.5791   1.2259   2.9947
 RNB  H5   H   HCH3  0   0.230  -6.8692   2.4986   1.8286
 RNB  H6   H   HCH3  0   0.235  -7.3147   0.8343   1.4371
 RNB  H7   H   H     0   0.220  -5.8666  -0.1677  -0.0161
 RNB  H8   H   HCH2  0   0.234  -3.8525   0.1876  -1.4209
 RNB  H9   H   HCH2  0   0.236  -2.9046   0.7055  -0.0461
 RNB  H10  H   HCH2  0   0.236  -3.1318  -1.5423   0.9926
 RNB  H11  H   HCH2  0   0.227  -4.1158  -2.0807  -0.3568
 RNB  H12  H   HCH3  0   0.232  -3.0204  -2.6807  -2.5301
 RNB  H13  H   HCH3  0   0.239  -2.5118  -1.0237  -2.7813
 RNB  H14  H   HCH3  0   0.242  -1.3228  -2.3117  -2.8237
 RNB  H15  H   H     0   0.231  -0.9104  -1.8436   0.9005
 RNB  H16  H   HCH2  0   0.255   0.8041  -3.2666  -0.3231
 RNB  H17  H   HCH2  0   0.285   0.3893  -2.5206  -1.8213
 RNB  H18  H   HOH1  0   0.477   0.7428   0.7232  -2.8922
 RNB  H19  H   H     0   0.231   2.9357   2.9596  -1.8162
 RNB  H20  H   HCH3  0   0.270   3.5729   2.9798   0.6776
 RNB  H21  H   HCH3  0   0.264   4.9103   1.8731   0.9353
 RNB  H22  H   HCH3  0   0.260   4.5956   2.4943  -0.6681
 RNB  H23  H   HOH1  0   0.486   1.7142  -2.8827   1.2749

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
 RNB  OAG  CAS  single    1.324  0.020  1.324
 RNB  OAE  CAI  double    1.229  0.020  1.229
 RNB  CAI  CAU  single    1.444  0.020  1.444
 RNB  CAS  CAU  aromatic  1.413  0.020  1.413
 RNB  CAS  CAV  aromatic  1.397  0.020  1.397
 RNB  CAM  CAK  single    1.502  0.020  1.502
 RNB  CAM  CAV  single    1.509  0.020  1.509
 RNB  CAK  CAP  double    1.335  0.020  1.335
 RNB  CAU  CAQ  aromatic  1.416  0.020  1.416
 RNB  CAV  CAR  aromatic  1.389  0.020  1.389
 RNB  CAP  CAN  single    1.506  0.020  1.506
 RNB  CAP  CAC  single    1.499  0.020  1.499
 RNB  CAN  CAL  single    1.537  0.020  1.537
 RNB  CAQ  CAD  single    1.501  0.020  1.501
 RNB  CAQ  CAT  aromatic  1.377  0.020  1.377
 RNB  CAR  CAT  aromatic  1.411  0.020  1.411
 RNB  CAR  OAF  single    1.332  0.020  1.332
 RNB  CAL  CAJ  single    1.497  0.020  1.497
 RNB  CAJ  CAO  double    1.336  0.020  1.336
 RNB  CAT  CL   single    1.735  0.020  1.735
 RNB  CAO  CAB  single    1.502  0.020  1.502
 RNB  CAO  CAA  single    1.500  0.020  1.500
 RNB  CAA  H1   single    0.970  0.020  1.090
 RNB  CAA  H2   single    0.970  0.020  1.090
 RNB  CAA  H3   single    0.970  0.020  1.090
 RNB  CAB  H4   single    0.970  0.020  1.090
 RNB  CAB  H5   single    0.970  0.020  1.090
 RNB  CAB  H6   single    0.970  0.020  1.090
 RNB  CAJ  H7   single    0.930  0.020  1.080
 RNB  CAL  H8   single    0.970  0.020  1.090
 RNB  CAL  H9   single    0.970  0.020  1.090
 RNB  CAN  H10  single    0.970  0.020  1.090
 RNB  CAN  H11  single    0.970  0.020  1.090
 RNB  CAC  H12  single    0.970  0.020  1.090
 RNB  CAC  H13  single    0.970  0.020  1.090
 RNB  CAC  H14  single    0.970  0.020  1.090
 RNB  CAK  H15  single    0.930  0.020  1.080
 RNB  CAM  H16  single    0.970  0.020  1.090
 RNB  CAM  H17  single    0.970  0.020  1.090
 RNB  OAG  H18  single    0.850  0.020  0.980
 RNB  CAI  H19  single    0.930  0.020  1.080
 RNB  CAD  H20  single    0.970  0.020  1.090
 RNB  CAD  H21  single    0.970  0.020  1.090
 RNB  CAD  H22  single    0.970  0.020  1.090
 RNB  OAF  H23  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
 RNB  H3   CAA  H2   107.71  3.000
 RNB  H3   CAA  H1   107.80  3.000
 RNB  H2   CAA  H1   106.36  3.000
 RNB  H3   CAA  CAO  113.66  3.000
 RNB  H2   CAA  CAO  110.32  3.000
 RNB  H1   CAA  CAO  110.67  3.000
 RNB  CAJ  CAO  CAB  120.82  3.000
 RNB  CAB  CAO  CAA  114.33  3.000
 RNB  CAJ  CAO  CAA  124.85  3.000
 RNB  H6   CAB  H5   108.03  3.000
 RNB  H6   CAB  H4   108.03  3.000
 RNB  H5   CAB  H4   106.34  3.000
 RNB  H6   CAB  CAO  112.14  3.000
 RNB  H5   CAB  CAO  111.02  3.000
 RNB  H4   CAB  CAO  111.04  3.000
 RNB  H7   CAJ  CAL  114.56  3.000
 RNB  H7   CAJ  CAO  117.26  3.000
 RNB  CAL  CAJ  CAO  128.17  3.000
 RNB  H9   CAL  H8   106.23  3.000
 RNB  H9   CAL  CAN  108.94  3.000
 RNB  H8   CAL  CAN  109.39  3.000
 RNB  H9   CAL  CAJ  111.81  3.000
 RNB  H8   CAL  CAJ  108.54  3.000
 RNB  CAN  CAL  CAJ  111.76  3.000
 RNB  H11  CAN  H10  106.56  3.000
 RNB  H11  CAN  CAP  109.57  3.000
 RNB  H10  CAN  CAP  109.98  3.000
 RNB  H11  CAN  CAL  108.85  3.000
 RNB  H10  CAN  CAL  108.65  3.000
 RNB  CAP  CAN  CAL  113.01  3.000
 RNB  CAK  CAP  CAC  124.86  3.000
 RNB  CAC  CAP  CAN  115.33  3.000
 RNB  CAK  CAP  CAN  119.81  3.000
 RNB  H14  CAC  H13  107.17  3.000
 RNB  H14  CAC  H12  107.87  3.000
 RNB  H13  CAC  H12  106.58  3.000
 RNB  H14  CAC  CAP  113.56  3.000
 RNB  H13  CAC  CAP  111.14  3.000
 RNB  H12  CAC  CAP  110.22  3.000
 RNB  H15  CAK  CAM  114.61  3.000
 RNB  H15  CAK  CAP  117.59  3.000
 RNB  CAM  CAK  CAP  127.78  3.000
 RNB  H17  CAM  H16  104.26  3.000
 RNB  H17  CAM  CAV  109.39  3.000
 RNB  H16  CAM  CAV  111.08  3.000
 RNB  H17  CAM  CAK  111.63  3.000
 RNB  H16  CAM  CAK  109.71  3.000
 RNB  CAV  CAM  CAK  110.62  3.000
 RNB  CAR  CAV  CAS  117.66  3.000
 RNB  CAR  CAV  CAM  122.66  3.000
 RNB  CAS  CAV  CAM  119.56  3.000
 RNB  CAU  CAS  OAG  121.18  3.000
 RNB  CAU  CAS  CAV  121.49  3.000
 RNB  OAG  CAS  CAV  117.33  3.000
 RNB  H18  OAG  CAS  108.21  3.000
 RNB  CAQ  CAU  CAI  120.98  3.000
 RNB  CAQ  CAU  CAS  120.20  3.000
 RNB  CAI  CAU  CAS  118.81  3.000
 RNB  H19  CAI  OAE  118.65  3.000
 RNB  H19  CAI  CAU  117.17  3.000
 RNB  OAE  CAI  CAU  124.17  3.000
 RNB  CAT  CAQ  CAD  121.42  3.000
 RNB  CAT  CAQ  CAU  117.67  3.000
 RNB  CAD  CAQ  CAU  120.90  3.000
 RNB  H22  CAD  H21  107.09  3.000
 RNB  H22  CAD  H20  107.60  3.000
 RNB  H21  CAD  H20  107.45  3.000
 RNB  H22  CAD  CAQ  112.12  3.000
 RNB  H21  CAD  CAQ  111.72  3.000
 RNB  H20  CAD  CAQ  110.62  3.000
 RNB  CAR  CAT  CL   116.50  3.000
 RNB  CL   CAT  CAQ  121.63  3.000
 RNB  CAR  CAT  CAQ  121.87  3.000
 RNB  OAF  CAR  CAT  115.93  3.000
 RNB  OAF  CAR  CAV  122.98  3.000
 RNB  CAT  CAR  CAV  121.09  3.000
 RNB  H23  OAF  CAR  111.58  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
 RNB  CONST_01  CAQ  CAU  CAS  CAV     0.00   0.0  0
 RNB  CONST_02  CAQ  CAT  CAR  CAV     0.00   0.0  0
 RNB  CONST_03  CAT  CAQ  CAU  CAS     0.00   0.0  0
 RNB  CONST_04  CAT  CAR  CAV  CAS     0.00   0.0  0
 RNB  CONST_05  CAR  CAV  CAS  CAU     0.00   0.0  0
 RNB  CONST_06  CAR  CAT  CAQ  CAU     0.00   0.0  0
 RNB  CONST_07  CAU  CAS  CAV  CAM   180.00   0.0  0
 RNB  CONST_08  CAT  CAR  CAV  CAM   180.00   0.0  0
 RNB  CONST_09  CAI  CAU  CAS  CAV   180.00   0.0  0
 RNB  CONST_10  CL   CAT  CAR  CAV   180.00   0.0  0
 RNB  CONST_11  CAD  CAQ  CAU  CAS   180.00   0.0  0
 RNB  CONST_12  OAF  CAR  CAV  CAS   180.00   0.0  0
 RNB  CONST_13  CAQ  CAU  CAS  OAG   180.00   0.0  0
 RNB  CONST_14  CAR  CAV  CAS  OAG   180.00   0.0  0
 RNB  CONST_15  CL   CAT  CAQ  CAU   180.00   0.0  0
 RNB  CONST_16  CAT  CAQ  CAU  CAI   180.00   0.0  0
 RNB  CONST_17  OAF  CAR  CAT  CAQ   180.00   0.0  0
 RNB  CONST_18  CAR  CAT  CAQ  CAD   180.00   0.0  0
 RNB  Var_01    CAS  CAV  CAM  CAK   -82.82  30.0  2
 RNB  Var_02    OAE  CAI  CAU  CAS    -1.12  30.0  2
 RNB  Var_03    H20  CAD  CAQ  CAU    77.28  30.0  2
 RNB  Var_04    CAV  CAM  CAK  CAP   116.46  30.0  1
 RNB  Var_05    CAL  CAJ  CAO  CAA     0.27   0.0  2
 RNB  Var_06    CAM  CAK  CAP  CAN  -177.38   0.0  2
 RNB  Var_07    CAN  CAL  CAJ  CAO   113.61  30.0  2
 RNB  Var_08    CAP  CAN  CAL  CAJ   176.41  30.0  1
 RNB  Var_09    CAK  CAP  CAN  CAL   108.39  30.0  3
 RNB  Var_10    H4   CAB  CAO  CAA   -58.98  30.0  3
 RNB  Var_11    H1   CAA  CAO  CAB   -64.86  30.0  3
 RNB  Var_12    H12  CAC  CAP  CAN   -55.38  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
 RNB  plan-1  CAM  0.020
 RNB  plan-1  CAV  0.020
 RNB  plan-1  CAS  0.020
 RNB  plan-1  OAG  0.020
 RNB  plan-1  CAU  0.020
 RNB  plan-1  CAI  0.020
 RNB  plan-1  CAQ  0.020
 RNB  plan-1  CAD  0.020
 RNB  plan-1  CAT  0.020
 RNB  plan-1  CL   0.020
 RNB  plan-1  CAR  0.020
 RNB  plan-1  OAF  0.020
 RNB  plan-2  CAU  0.020
 RNB  plan-2  CAI  0.020
 RNB  plan-2  OAE  0.020
 RNB  plan-2  H19  0.020
 RNB  plan-3  CAN  0.020
 RNB  plan-3  CAP  0.020
 RNB  plan-3  CAC  0.020
 RNB  plan-3  CAK  0.020
 RNB  plan-3  CAM  0.020
 RNB  plan-3  H15  0.020
 RNB  plan-4  CAA  0.020
 RNB  plan-4  CAO  0.020
 RNB  plan-4  CAB  0.020
 RNB  plan-4  CAJ  0.020
 RNB  plan-4  CAL  0.020
 RNB  plan-4  H7   0.020

