# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 14:46:18 2020
#   Inital geometry file: a 121 line input string
#   Ligand name: 4-[5-(1,3-benzodioxol-5-yl)-4-(pyridin-2-yl)-1H-imidazol-2-yl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)c1ccc(cc1)c2[nH]c(c3ccc4OCOc4c3)c(n2)c5ccccn5
#
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
 085  085  4-[5-(1,3-benzodioxol-5-yl)-4-(pyridin-2-yl)-1H-imidazol-2-yl]benzamide  ligand  45  29  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_085
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
 085  CAM  C  CR16  0  -0.392  -2.3712   1.7739   0.5247
 085  CAZ  C  CR56  0   0.310  -3.5464   2.4564   0.3453
 085  OAS  O  O     0  -0.487  -3.9443   3.6162   0.9220
 085  CAN  C  CH2   0   0.068  -5.2983   3.8090   0.5345
 085  OAR  O  O     0  -0.483  -5.5654   2.8846  -0.5136
 085  CAY  C  CR56  0   0.293  -4.5302   2.0140  -0.5238
 085  CAL  C  CR16  0  -0.334  -4.3772   0.8634  -1.2590
 085  CAK  C  CR16  0  -0.286  -3.1843   0.1573  -1.0920
 085  CAW  C  CR6   0   0.019  -2.1936   0.5894  -0.2169
 085  CBB  C  CR5   0   0.325  -0.9307  -0.1375  -0.0954
 085  NAP  N  NR15  0  -0.687   0.2546   0.5374  -0.1014
 085  CBA  C  CR5   0   0.489   1.2675  -0.3563  -0.0144
 085  CAV  C  CR6   0   0.025   2.6799   0.0005  -0.0004
 085  CAJ  C  CR16  0  -0.299   3.1076   1.3282  -0.0069
 085  CAH  C  CR16  0  -0.249   4.4563   1.6324   0.0062
 085  CAI  C  CR16  0  -0.277   3.6414  -1.0107   0.0229
 085  CAG  C  CR16  0  -0.265   4.9884  -0.7011   0.0373
 085  CAU  C  CR6   0  -0.051   5.4187   0.6259   0.0278
 085  CAT  C  C     0   0.504   6.8581   1.0414   0.0409
 085  OAB  O  O     0  -0.481   7.1636   2.2271   0.0493
 085  NAA  N  NH2   0  -0.826   7.7787   0.0676   0.0432
 085  NAQ  N  N     0  -0.466   0.7915  -1.5738   0.0556
 085  CBC  C  CR5   0   0.090  -0.5659  -1.4699   0.0140
 085  CAX  C  CR6   0   0.126  -1.3966  -2.6695   0.1272
 085  CAF  C  CR16  0  -0.314  -0.8258  -3.9348  -0.0322
 085  CAD  C  CR16  0  -0.164  -1.6346  -5.0510   0.0879
 085  CAC  C  CR16  0  -0.323  -2.9837  -4.8809   0.3650
 085  CAE  C  CR16  0  -0.086  -3.4551  -3.5847   0.5116
 085  NAO  N  N     0  -0.418  -2.6897  -2.5091   0.4007
 085  H1   H  HCR6  0   0.276  -1.6212   2.1262   1.2213
 085  H2   H  HCH2  0   0.236  -5.9607   3.6087   1.3828
 085  H3   H  HCR6  0   0.276  -5.1374   0.5198  -1.9469
 085  H4   H  HCR6  0   0.253  -3.0320  -0.7453  -1.6656
 085  H5   H  HNR5  0   0.428   0.3403   1.5355  -0.2213
 085  H6   H  HCR6  0   0.251   2.3974   2.1449  -0.0179
 085  H7   H  HCR6  0   0.267   4.7638   2.6688   0.0011
 085  H8   H  HCR6  0   0.262   3.3287  -2.0459   0.0294
 085  H9   H  HCR6  0   0.254   5.6870  -1.5268   0.0572
 085  H10  H  HNH2  0   0.416   7.5599  -0.9115   0.0236
 085  H11  H  HNH2  0   0.407   8.7557   0.3111   0.0460
 085  H13  H  HCR6  0   0.266   0.2292  -4.0332  -0.2455
 085  H14  H  HCR6  0   0.270  -1.2172  -6.0417  -0.0359
 085  H15  H  HCR6  0   0.268  -3.6528  -5.7238   0.4666
 085  H16  H  HCR6  0   0.257  -4.5022  -3.4069   0.7322
 085  H17  H  HCH2  0   0.247  -5.4379   4.8275   0.1726

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
 085  OAR  CAN  single    1.423  0.020  1.423
 085  OAR  CAY  single    1.353  0.020  1.353
 085  CAN  OAS  single    1.422  0.020  1.422
 085  CAY  CAL  aromatic  1.374  0.020  1.374
 085  CAY  CAZ  aromatic  1.385  0.020  1.385
 085  CAL  CAK  aromatic  1.396  0.020  1.396
 085  OAS  CAZ  single    1.355  0.020  1.355
 085  CAZ  CAM  aromatic  1.371  0.020  1.371
 085  CAK  CAW  aromatic  1.391  0.020  1.391
 085  CAE  CAC  aromatic  1.387  0.020  1.387
 085  CAE  NAO  aromatic  1.325  0.020  1.325
 085  CAC  CAD  aromatic  1.388  0.020  1.388
 085  NAO  CAX  aromatic  1.331  0.020  1.331
 085  CAM  CAW  aromatic  1.409  0.020  1.409
 085  CAW  CBB  single    1.462  0.020  1.462
 085  CAD  CAF  aromatic  1.384  0.020  1.384
 085  CAX  CAF  aromatic  1.397  0.020  1.397
 085  CAX  CBC  single    1.464  0.020  1.464
 085  CBB  CBC  aromatic  1.386  0.020  1.386
 085  CBB  NAP  aromatic  1.364  0.020  1.364
 085  CBC  NAQ  aromatic  1.362  0.020  1.362
 085  NAP  CBA  aromatic  1.354  0.020  1.354
 085  NAQ  CBA  aromatic  1.309  0.020  1.309
 085  CBA  CAV  single    1.457  0.020  1.457
 085  CAV  CAI  aromatic  1.396  0.020  1.396
 085  CAV  CAJ  aromatic  1.395  0.020  1.395
 085  CAI  CAG  aromatic  1.382  0.020  1.382
 085  CAJ  CAH  aromatic  1.383  0.020  1.383
 085  CAG  CAU  aromatic  1.395  0.020  1.395
 085  CAH  CAU  aromatic  1.393  0.020  1.393
 085  CAU  CAT  single    1.498  0.020  1.498
 085  CAT  NAA  single    1.340  0.020  1.340
 085  CAT  OAB  double    1.224  0.020  1.224
 085  CAM  H1   single    0.930  0.020  1.080
 085  CAN  H2   single    0.970  0.020  1.090
 085  CAL  H3   single    0.930  0.020  1.080
 085  CAK  H4   single    0.930  0.020  1.080
 085  NAP  H5   single    0.860  0.020  1.020
 085  CAJ  H6   single    0.930  0.020  1.080
 085  CAH  H7   single    0.930  0.020  1.080
 085  CAI  H8   single    0.930  0.020  1.080
 085  CAG  H9   single    0.930  0.020  1.080
 085  NAA  H10  single    0.860  0.020  1.020
 085  NAA  H11  single    0.860  0.020  1.020
 085  CAF  H13  single    0.930  0.020  1.080
 085  CAD  H14  single    0.930  0.020  1.080
 085  CAC  H15  single    0.930  0.020  1.080
 085  CAE  H16  single    0.930  0.020  1.080
 085  CAN  H17  single    0.970  0.020  1.090

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
 085  H1   CAM  CAW  121.67  3.000
 085  H1   CAM  CAZ  121.07  3.000
 085  CAW  CAM  CAZ  117.24  3.000
 085  CAY  CAZ  OAS  109.38  3.000
 085  OAS  CAZ  CAM  128.47  3.000
 085  CAY  CAZ  CAM  122.14  3.000
 085  CAN  OAS  CAZ  106.25  3.000
 085  H17  CAN  H2   110.53  3.000
 085  H17  CAN  OAR  109.79  3.000
 085  H2   CAN  OAR  109.78  3.000
 085  H17  CAN  OAS  109.83  3.000
 085  H2   CAN  OAS  109.89  3.000
 085  OAR  CAN  OAS  106.95  3.000
 085  CAY  OAR  CAN  106.26  3.000
 085  CAL  CAY  OAR  128.92  3.000
 085  CAL  CAY  CAZ  121.60  3.000
 085  OAR  CAY  CAZ  109.46  3.000
 085  H3   CAL  CAK  121.07  3.000
 085  H3   CAL  CAY  121.89  3.000
 085  CAK  CAL  CAY  117.04  3.000
 085  H4   CAK  CAW  119.56  3.000
 085  H4   CAK  CAL  118.65  3.000
 085  CAW  CAK  CAL  121.79  3.000
 085  CBB  CAW  CAK  120.87  3.000
 085  CBB  CAW  CAM  118.89  3.000
 085  CAK  CAW  CAM  120.18  3.000
 085  CBC  CBB  NAP  104.32  3.000
 085  NAP  CBB  CAW  120.28  3.000
 085  CBC  CBB  CAW  135.39  3.000
 085  H5   NAP  CBA  126.67  3.000
 085  H5   NAP  CBB  124.32  3.000
 085  CBA  NAP  CBB  108.86  3.000
 085  NAQ  CBA  CAV  125.43  3.000
 085  CAV  CBA  NAP  124.36  3.000
 085  NAQ  CBA  NAP  110.20  3.000
 085  CAI  CAV  CAJ  118.59  3.000
 085  CAJ  CAV  CBA  122.03  3.000
 085  CAI  CAV  CBA  119.38  3.000
 085  H6   CAJ  CAH  118.31  3.000
 085  H6   CAJ  CAV  121.13  3.000
 085  CAH  CAJ  CAV  120.56  3.000
 085  H7   CAH  CAU  119.77  3.000
 085  H7   CAH  CAJ  119.23  3.000
 085  CAU  CAH  CAJ  121.01  3.000
 085  H8   CAI  CAG  119.74  3.000
 085  H8   CAI  CAV  119.64  3.000
 085  CAG  CAI  CAV  120.62  3.000
 085  H9   CAG  CAU  121.81  3.000
 085  H9   CAG  CAI  117.29  3.000
 085  CAU  CAG  CAI  120.90  3.000
 085  CAT  CAU  CAG  124.06  3.000
 085  CAT  CAU  CAH  117.62  3.000
 085  CAG  CAU  CAH  118.33  3.000
 085  NAA  CAT  OAB  122.15  3.000
 085  OAB  CAT  CAU  120.55  3.000
 085  NAA  CAT  CAU  117.29  3.000
 085  H11  NAA  H10  116.59  3.000
 085  H11  NAA  CAT  119.40  3.000
 085  H10  NAA  CAT  124.00  3.000
 085  CBC  NAQ  CBA  106.85  3.000
 085  CAX  CBC  NAQ  120.05  3.000
 085  NAQ  CBC  CBB  109.76  3.000
 085  CAX  CBC  CBB  130.15  3.000
 085  NAO  CAX  CAF  121.96  3.000
 085  CAF  CAX  CBC  120.10  3.000
 085  NAO  CAX  CBC  117.93  3.000
 085  H13  CAF  CAD  120.95  3.000
 085  H13  CAF  CAX  120.24  3.000
 085  CAD  CAF  CAX  118.81  3.000
 085  H14  CAD  CAC  120.67  3.000
 085  H14  CAD  CAF  120.20  3.000
 085  CAC  CAD  CAF  119.13  3.000
 085  H15  CAC  CAE  120.56  3.000
 085  H15  CAC  CAD  121.66  3.000
 085  CAE  CAC  CAD  117.78  3.000
 085  H16  CAE  NAO  116.21  3.000
 085  H16  CAE  CAC  120.18  3.000
 085  NAO  CAE  CAC  123.61  3.000
 085  CAE  NAO  CAX  118.72  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
 085  CONST_01  CAL  CAY  CAZ  CAM     0.00   0.0  0
 085  CONST_02  CAL  CAK  CAW  CAM     0.00   0.0  0
 085  CONST_05  CAK  CAL  CAY  CAZ     0.00   0.0  0
 085  CONST_06  CAK  CAW  CAM  CAZ     0.00   0.0  0
 085  CONST_07  CBB  CAW  CAM  CAZ   180.00   0.0  0
 085  CONST_08  CAW  CAK  CAL  CAY     0.00   0.0  0
 085  CONST_09  CAW  CAM  CAZ  CAY     0.00   0.0  0
 085  CONST_10  CBB  CAW  CAK  CAL   180.00   0.0  0
 085  CONST_13  CAX  CBC  CBB  CAW     0.00   0.0  0
 085  CONST_14  NAQ  CBC  CBB  CAW   180.00   0.0  0
 085  CONST_15  CBA  NAP  CBB  CAW   180.00   0.0  0
 085  CONST_16  NAO  CAX  CBC  CBB     0.00   0.0  0
 085  CONST_17  CAF  CAX  CBC  CBB   180.00   0.0  0
 085  CONST_18  CBA  NAQ  CBC  CBB     0.00   0.0  0
 085  CONST_19  NAQ  CBA  NAP  CBB     0.00   0.0  0
 085  CONST_20  CAV  CBA  NAP  CBB   180.00   0.0  0
 085  CONST_21  CAX  CBC  CBB  NAP   180.00   0.0  0
 085  CONST_22  NAQ  CBC  CBB  NAP     0.00   0.0  0
 085  CONST_23  CBC  NAQ  CBA  NAP     0.00   0.0  0
 085  CONST_24  CAI  CAV  CBA  NAP   180.00   0.0  0
 085  CONST_25  CAJ  CAV  CBA  NAP     0.00   0.0  0
 085  CONST_26  CBC  CBB  NAP  CBA     0.00   0.0  0
 085  CONST_27  CAX  CBC  NAQ  CBA   180.00   0.0  0
 085  CONST_28  CAG  CAI  CAV  CBA   180.00   0.0  0
 085  CONST_29  CAH  CAJ  CAV  CBA   180.00   0.0  0
 085  CONST_30  CBC  NAQ  CBA  CAV   180.00   0.0  0
 085  CONST_31  CAU  CAG  CAI  CAV     0.00   0.0  0
 085  CONST_32  CAU  CAH  CAJ  CAV     0.00   0.0  0
 085  CONST_33  NAQ  CBA  CAV  CAJ   180.00   0.0  0
 085  CONST_34  CAG  CAI  CAV  CAJ     0.00   0.0  0
 085  CONST_35  CAG  CAU  CAH  CAJ     0.00   0.0  0
 085  CONST_36  CAI  CAV  CAJ  CAH     0.00   0.0  0
 085  CONST_37  CAI  CAG  CAU  CAH     0.00   0.0  0
 085  CONST_38  NAQ  CBA  CAV  CAI     0.00   0.0  0
 085  CONST_40  CAF  CAX  CBC  NAQ     0.00   0.0  0
 085  CONST_41  CAE  NAO  CAX  CBC   180.00   0.0  0
 085  CONST_42  CAD  CAF  CAX  CBC   180.00   0.0  0
 085  CONST_43  CAC  CAE  NAO  CAX     0.00   0.0  0
 085  CONST_44  CAC  CAD  CAF  CAX     0.00   0.0  0
 085  CONST_45  CAE  CAC  CAD  CAF     0.00   0.0  0
 085  CONST_46  CAE  NAO  CAX  CAF     0.00   0.0  0
 085  CONST_47  NAO  CAE  CAC  CAD     0.00   0.0  0
 085  CONST_48  NAO  CAX  CAF  CAD     0.00   0.0  0
 085  CONST_49  CAT  CAU  CAH  CAJ   180.00   0.0  0
 085  CONST_50  CAT  CAU  CAG  CAI   180.00   0.0  0
 085  CONST_51  H4   CAK  CAW  CAM   180.00   0.0  0
 085  CONST_52  H3   CAL  CAY  CAZ   180.00   0.0  0
 085  CONST_53  H1   CAM  CAZ  OAS     0.00   0.0  0
 085  CONST_54  H5   NAP  CBB  CAW     0.00   0.0  0
 085  CONST_55  H8   CAI  CAV  CBA     0.00   0.0  0
 085  CONST_56  H6   CAJ  CAV  CBA     0.00   0.0  0
 085  CONST_57  H9   CAG  CAI  CAV   180.00   0.0  0
 085  CONST_58  H7   CAH  CAJ  CAV   180.00   0.0  0
 085  CONST_59  H13  CAF  CAX  CBC     0.00   0.0  0
 085  CONST_60  H16  CAE  NAO  CAX   180.00   0.0  0
 085  CONST_61  H14  CAD  CAF  CAX   180.00   0.0  0
 085  CONST_62  H15  CAC  CAD  CAF   180.00   0.0  0
 085  CONST_63  H10  NAA  CAT  CAU     0.00   0.0  0
 085  CONST_64  H11  NAA  CAT  CAU   180.00   0.0  0
 085  Var_01    OAR  CAN  OAS  CAZ   -12.65  30.0  1
 085  Var_02    CAL  CAY  OAR  CAN   173.06  30.0  1
 085  Var_03    CAY  CAZ  OAS  CAN     7.91  30.0  1
 085  Var_04    NAA  CAT  CAU  CAH  -179.11  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
 085  plan-1  CAW  0.020
 085  plan-1  CBB  0.020
 085  plan-1  NAP  0.020
 085  plan-1  CBA  0.020
 085  plan-1  CAV  0.020
 085  plan-1  NAQ  0.020
 085  plan-1  CBC  0.020
 085  plan-1  CAX  0.020
 085  plan-1  H5   0.020
 085  plan-2  CBA  0.020
 085  plan-2  CAV  0.020
 085  plan-2  CAJ  0.020
 085  plan-2  CAH  0.020
 085  plan-2  CAI  0.020
 085  plan-2  CAG  0.020
 085  plan-2  CAU  0.020
 085  plan-2  CAT  0.020
 085  plan-2  H6   0.020
 085  plan-2  H7   0.020
 085  plan-2  H8   0.020
 085  plan-2  H9   0.020
 085  plan-3  CAM  0.020
 085  plan-3  CAZ  0.020
 085  plan-3  OAS  0.020
 085  plan-3  OAR  0.020
 085  plan-3  CAY  0.020
 085  plan-3  CAL  0.020
 085  plan-3  CAK  0.020
 085  plan-3  CAW  0.020
 085  plan-3  CBB  0.020
 085  plan-3  H1   0.020
 085  plan-3  H3   0.020
 085  plan-3  H4   0.020
 085  plan-4  CBC  0.020
 085  plan-4  CAX  0.020
 085  plan-4  CAF  0.020
 085  plan-4  CAD  0.020
 085  plan-4  CAC  0.020
 085  plan-4  CAE  0.020
 085  plan-4  NAO  0.020
 085  plan-4  H13  0.020
 085  plan-4  H14  0.020
 085  plan-4  H15  0.020
 085  plan-4  H16  0.020
 085  plan-5  CAU  0.020
 085  plan-5  CAT  0.020
 085  plan-5  OAB  0.020
 085  plan-5  NAA  0.020
 085  plan-5  H10  0.020
 085  plan-5  H11  0.020

