# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 00:31:29 2020
#   Inital geometry file: a 135 line input string
#   Ligand name: 1-[2-(2-tert-butylphenoxy)pyridin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)c1ccccc1Oc2ncccc2NC(=O)Nc3ccc(OC(F)(F)F)cc3
#
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
 BUR  BUR  1-[2-(2-tert-butylphenoxy)pyridin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea  ligand  54  32  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_BUR
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
 BUR  FAE  F  F     0  -0.300  -5.5792  -2.8400   1.4569
 BUR  CBF  C  CT    0   1.071  -6.2760  -2.3213   0.4432
 BUR  FAF  F  F     0  -0.300  -5.9396  -3.0131  -0.6478
 BUR  FAG  F  F     0  -0.278  -7.5635  -2.5192   0.6800
 BUR  OAW  O  O2    0  -0.523  -6.0856  -1.0052   0.3019
 BUR  CAZ  C  CR6   0   0.293  -4.7920  -0.5641   0.0349
 BUR  CAQ  C  CR16  0  -0.289  -3.9560  -0.2236   1.0810
 BUR  CAO  C  CR16  0  -0.313  -2.6866   0.2749   0.8274
 BUR  CAR  C  CR16  0  -0.287  -4.3779  -0.4117  -1.2770
 BUR  CAP  C  CR16  0  -0.352  -3.1148   0.0889  -1.5313
 BUR  CAY  C  CR6   0   0.389  -2.2510   0.4386  -0.4891
 BUR  NAT  N  NH1   0  -0.788  -0.9949   0.9162  -0.8535
 BUR  CAX  C  C     0   0.728  -0.0652   1.5385  -0.0653
 BUR  OAD  O  O     0  -0.492  -0.2041   1.7547   1.1237
 BUR  NAU  N  NH1   0  -0.779   1.0531   1.9145  -0.7616
 BUR  CBA  C  CR6   0   0.171   2.1728   2.4459  -0.1054
 BUR  CAL  C  CR16  0  -0.164   2.1465   3.6711   0.5311
 BUR  CAJ  C  CR16  0  -0.353   3.2877   4.1300   1.1807
 BUR  CAK  C  CR16  0  -0.066   4.4161   3.3354   1.1522
 BUR  NAS  N  N     0  -0.429   4.4590   2.1545   0.5373
 BUR  CBC  C  CR6   0   0.500   3.3769   1.7273  -0.0617
 BUR  OAV  O  O2    0  -0.511   3.3628   0.5275  -0.6720
 BUR  CBB  C  CR6   0   0.302   4.4940  -0.2576  -0.7072
 BUR  CAM  C  CR16  0  -0.286   5.5465   0.1558  -1.5109
 BUR  CAH  C  CR16  0  -0.283   6.6767  -0.6327  -1.6352
 BUR  CAI  C  CR16  0  -0.237   6.7353  -1.8352  -0.9491
 BUR  CAN  C  CR16  0  -0.341   5.6676  -2.2364  -0.1600
 BUR  CBD  C  CR6   0   0.120   4.5100  -1.4673  -0.0062
 BUR  CBE  C  CT    0  -0.149   3.3403  -1.9497   0.8596
 BUR  CAC  C  CH3   0  -0.640   2.0933  -2.1803  -0.0079
 BUR  CAA  C  CH3   0  -0.673   3.6680  -3.2872   1.5352
 BUR  CAB  C  CH3   0  -0.648   3.0282  -0.9486   1.9841
 BUR  H1   H  HCR6  0   0.280  -4.2869  -0.3308   2.1055
 BUR  H2   H  HCR6  0   0.288  -2.0525   0.5284   1.6602
 BUR  H3   H  HCR6  0   0.282  -5.0345  -0.6597  -2.1006
 BUR  H4   H  HCR6  0   0.281  -2.7972   0.2128  -2.5595
 BUR  H5   H  HNH1  0   0.415  -0.8042   0.8794  -1.8432
 BUR  H6   H  HNH1  0   0.409   1.1969   1.5539  -1.6930
 BUR  H7   H  HCR6  0   0.284   1.2440   4.2672   0.5148
 BUR  H8   H  HCR6  0   0.272   3.2960   5.0829   1.6901
 BUR  H9   H  HCR6  0   0.269   5.3276   3.6509   1.6457
 BUR  H10  H  HCR6  0   0.266   5.4740   1.0947  -2.0449
 BUR  H11  H  HCR6  0   0.259   7.4972  -0.3095  -2.2619
 BUR  H12  H  HCR6  0   0.255   7.6075  -2.4709  -1.0283
 BUR  H13  H  HCR6  0   0.260   5.7531  -3.1826   0.3532
 BUR  H14  H  HCH3  0   0.226   2.3016  -2.8969  -0.8046
 BUR  H15  H  HCH3  0   0.225   1.2909  -2.5978   0.6044
 BUR  H16  H  HCH3  0   0.236   1.7167  -1.2665  -0.4632
 BUR  H17  H  HCH3  0   0.234   4.5314  -3.2162   2.1990
 BUR  H18  H  HCH3  0   0.240   2.8147  -3.5973   2.1395
 BUR  H19  H  HCH3  0   0.232   3.8561  -4.0816   0.8109
 BUR  H20  H  HCH3  0   0.235   2.5431  -0.0394   1.6352
 BUR  H21  H  HCH3  0   0.231   2.3467  -1.4082   2.7026
 BUR  H22  H  HCH3  0   0.229   3.9336  -0.6659   2.5240

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
 BUR  CAK  CAJ  aromatic  1.380  0.020  1.380
 BUR  CAK  NAS  aromatic  1.332  0.020  1.332
 BUR  CAJ  CAL  aromatic  1.391  0.020  1.391
 BUR  NAS  CBC  aromatic  1.309  0.020  1.309
 BUR  CAL  CBA  aromatic  1.381  0.020  1.381
 BUR  CAH  CAM  aromatic  1.384  0.020  1.384
 BUR  CAH  CAI  aromatic  1.386  0.020  1.386
 BUR  CAM  CBB  aromatic  1.387  0.020  1.387
 BUR  CBC  CBA  aromatic  1.403  0.020  1.403
 BUR  CBC  OAV  single    1.346  0.020  1.346
 BUR  CBA  NAU  single    1.402  0.020  1.402
 BUR  CAI  CAN  aromatic  1.387  0.020  1.387
 BUR  CBB  OAV  single    1.377  0.020  1.377
 BUR  CBB  CBD  aromatic  1.398  0.020  1.398
 BUR  NAU  CAX  single    1.370  0.020  1.370
 BUR  OAD  CAX  double    1.217  0.020  1.217
 BUR  CAN  CBD  aromatic  1.398  0.020  1.398
 BUR  CBD  CBE  single    1.533  0.020  1.533
 BUR  CAX  NAT  single    1.369  0.020  1.369
 BUR  CAB  CBE  single    1.538  0.020  1.538
 BUR  CBE  CAA  single    1.534  0.020  1.534
 BUR  CBE  CAC  single    1.537  0.020  1.537
 BUR  NAT  CAY  single    1.392  0.020  1.392
 BUR  CAP  CAY  aromatic  1.398  0.020  1.398
 BUR  CAP  CAR  aromatic  1.382  0.020  1.382
 BUR  CAY  CAO  aromatic  1.396  0.020  1.396
 BUR  CAR  CAZ  aromatic  1.384  0.020  1.384
 BUR  CAO  CAQ  aromatic  1.387  0.020  1.387
 BUR  FAG  CBF  single    1.324  0.020  1.324
 BUR  CAZ  CAQ  aromatic  1.382  0.020  1.382
 BUR  CAZ  OAW  single    1.393  0.020  1.393
 BUR  OAW  CBF  single    1.337  0.020  1.337
 BUR  CBF  FAE  single    1.335  0.020  1.335
 BUR  CBF  FAF  single    1.335  0.020  1.335
 BUR  CAQ  H1   single    0.930  0.020  1.080
 BUR  CAO  H2   single    0.930  0.020  1.080
 BUR  CAR  H3   single    0.930  0.020  1.080
 BUR  CAP  H4   single    0.930  0.020  1.080
 BUR  NAT  H5   single    0.860  0.020  1.020
 BUR  NAU  H6   single    0.860  0.020  1.020
 BUR  CAL  H7   single    0.930  0.020  1.080
 BUR  CAJ  H8   single    0.930  0.020  1.080
 BUR  CAK  H9   single    0.930  0.020  1.080
 BUR  CAM  H10  single    0.930  0.020  1.080
 BUR  CAH  H11  single    0.930  0.020  1.080
 BUR  CAI  H12  single    0.930  0.020  1.080
 BUR  CAN  H13  single    0.930  0.020  1.080
 BUR  CAC  H14  single    0.970  0.020  1.090
 BUR  CAC  H15  single    0.970  0.020  1.090
 BUR  CAC  H16  single    0.970  0.020  1.090
 BUR  CAA  H17  single    0.970  0.020  1.090
 BUR  CAA  H18  single    0.970  0.020  1.090
 BUR  CAA  H19  single    0.970  0.020  1.090
 BUR  CAB  H20  single    0.970  0.020  1.090
 BUR  CAB  H21  single    0.970  0.020  1.090
 BUR  CAB  H22  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
 BUR  OAW  CBF  FAG  107.73  3.000
 BUR  OAW  CBF  FAF  112.82  3.000
 BUR  FAG  CBF  FAF  108.28  3.000
 BUR  FAF  CBF  FAE  106.72  3.000
 BUR  OAW  CBF  FAE  112.85  3.000
 BUR  FAG  CBF  FAE  108.28  3.000
 BUR  CAZ  OAW  CBF  117.66  3.000
 BUR  CAR  CAZ  CAQ  120.63  3.000
 BUR  CAQ  CAZ  OAW  119.66  3.000
 BUR  CAR  CAZ  OAW  119.64  3.000
 BUR  H1   CAQ  CAO  119.24  3.000
 BUR  H1   CAQ  CAZ  120.50  3.000
 BUR  CAO  CAQ  CAZ  120.25  3.000
 BUR  H2   CAO  CAY  121.18  3.000
 BUR  H2   CAO  CAQ  118.82  3.000
 BUR  CAY  CAO  CAQ  120.00  3.000
 BUR  H3   CAR  CAP  119.83  3.000
 BUR  H3   CAR  CAZ  120.98  3.000
 BUR  CAP  CAR  CAZ  119.18  3.000
 BUR  H4   CAP  CAY  119.85  3.000
 BUR  H4   CAP  CAR  118.95  3.000
 BUR  CAY  CAP  CAR  121.20  3.000
 BUR  NAT  CAY  CAP  116.62  3.000
 BUR  CAP  CAY  CAO  118.73  3.000
 BUR  NAT  CAY  CAO  124.64  3.000
 BUR  H5   NAT  CAX  116.96  3.000
 BUR  H5   NAT  CAY  114.51  3.000
 BUR  CAX  NAT  CAY  128.18  3.000
 BUR  NAU  CAX  OAD  122.76  3.000
 BUR  OAD  CAX  NAT  124.49  3.000
 BUR  NAU  CAX  NAT  112.75  3.000
 BUR  H6   NAU  CBA  116.97  3.000
 BUR  H6   NAU  CAX  119.17  3.000
 BUR  CBA  NAU  CAX  121.20  3.000
 BUR  CBC  CBA  CAL  117.16  3.000
 BUR  CBC  CBA  NAU  120.38  3.000
 BUR  CAL  CBA  NAU  122.46  3.000
 BUR  H7   CAL  CAJ  120.65  3.000
 BUR  H7   CAL  CBA  119.86  3.000
 BUR  CAJ  CAL  CBA  119.50  3.000
 BUR  H8   CAJ  CAK  120.74  3.000
 BUR  H8   CAJ  CAL  121.16  3.000
 BUR  CAK  CAJ  CAL  118.10  3.000
 BUR  H9   CAK  NAS  116.19  3.000
 BUR  H9   CAK  CAJ  120.70  3.000
 BUR  NAS  CAK  CAJ  123.11  3.000
 BUR  CBC  NAS  CAK  118.30  3.000
 BUR  OAV  CBC  NAS  120.48  3.000
 BUR  OAV  CBC  CBA  115.68  3.000
 BUR  NAS  CBC  CBA  123.83  3.000
 BUR  CBB  OAV  CBC  120.73  3.000
 BUR  CBD  CBB  CAM  122.65  3.000
 BUR  CBD  CBB  OAV  119.32  3.000
 BUR  CAM  CBB  OAV  117.91  3.000
 BUR  H10  CAM  CAH  120.31  3.000
 BUR  H10  CAM  CBB  119.56  3.000
 BUR  CAH  CAM  CBB  120.13  3.000
 BUR  H11  CAH  CAI  120.92  3.000
 BUR  H11  CAH  CAM  120.09  3.000
 BUR  CAI  CAH  CAM  118.99  3.000
 BUR  H12  CAI  CAN  119.48  3.000
 BUR  H12  CAI  CAH  120.51  3.000
 BUR  CAN  CAI  CAH  120.01  3.000
 BUR  H13  CAN  CBD  119.69  3.000
 BUR  H13  CAN  CAI  117.57  3.000
 BUR  CBD  CAN  CAI  122.74  3.000
 BUR  CBE  CBD  CAN  121.38  3.000
 BUR  CBE  CBD  CBB  123.13  3.000
 BUR  CAN  CBD  CBB  115.48  3.000
 BUR  CAB  CBE  CAA  106.80  3.000
 BUR  CAA  CBE  CAC  106.93  3.000
 BUR  CAB  CBE  CAC  110.23  3.000
 BUR  CAC  CBE  CBD  110.34  3.000
 BUR  CAA  CBE  CBD  111.11  3.000
 BUR  CAB  CBE  CBD  111.29  3.000
 BUR  H16  CAC  H15  107.53  3.000
 BUR  H16  CAC  H14  108.17  3.000
 BUR  H15  CAC  H14  107.36  3.000
 BUR  H16  CAC  CBE  113.02  3.000
 BUR  H15  CAC  CBE  109.70  3.000
 BUR  H14  CAC  CBE  110.84  3.000
 BUR  H19  CAA  H18  107.20  3.000
 BUR  H19  CAA  H17  108.34  3.000
 BUR  H18  CAA  H17  107.48  3.000
 BUR  H19  CAA  CBE  112.29  3.000
 BUR  H18  CAA  CBE  108.95  3.000
 BUR  H17  CAA  CBE  112.34  3.000
 BUR  H22  CAB  H21  107.54  3.000
 BUR  H22  CAB  H20  108.18  3.000
 BUR  H21  CAB  H20  106.53  3.000
 BUR  H22  CAB  CBE  111.23  3.000
 BUR  H21  CAB  CBE  109.51  3.000
 BUR  H20  CAB  CBE  113.59  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
 BUR  CONST_01  CAY  CAP  CAR  CAZ    0.00   0.0  0
 BUR  CONST_02  CAY  CAO  CAQ  CAZ    0.00   0.0  0
 BUR  CONST_03  CAP  CAY  CAO  CAQ    0.00   0.0  0
 BUR  CONST_04  CAP  CAR  CAZ  CAQ    0.00   0.0  0
 BUR  CONST_05  CAR  CAP  CAY  CAO    0.00   0.0  0
 BUR  CONST_06  CAR  CAZ  CAQ  CAO    0.00   0.0  0
 BUR  CONST_07  CAK  CAJ  CAL  CBA    0.00   0.0  0
 BUR  CONST_08  CAK  NAS  CBC  CBA    0.00   0.0  0
 BUR  CONST_09  NAS  CAK  CAJ  CAL    0.00   0.0  0
 BUR  CONST_10  NAS  CBC  CBA  CAL    0.00   0.0  0
 BUR  CONST_11  CBC  NAS  CAK  CAJ    0.00   0.0  0
 BUR  CONST_12  CBC  CBA  CAL  CAJ    0.00   0.0  0
 BUR  CONST_13  CAI  CAH  CAM  CBB    0.00   0.0  0
 BUR  CONST_14  CAI  CAN  CBD  CBB    0.00   0.0  0
 BUR  CONST_15  CAN  CAI  CAH  CAM    0.00   0.0  0
 BUR  CONST_16  CAN  CBD  CBB  CAM    0.00   0.0  0
 BUR  CONST_17  CBD  CBB  CAM  CAH    0.00   0.0  0
 BUR  CONST_18  CBD  CAN  CAI  CAH    0.00   0.0  0
 BUR  CONST_19  CAP  CAR  CAZ  OAW  180.00   0.0  0
 BUR  CONST_20  CAO  CAQ  CAZ  OAW  180.00   0.0  0
 BUR  CONST_21  NAT  CAY  CAO  CAQ  180.00   0.0  0
 BUR  CONST_22  NAT  CAY  CAP  CAR  180.00   0.0  0
 BUR  CONST_23  CAJ  CAL  CBA  NAU  180.00   0.0  0
 BUR  CONST_24  NAS  CBC  CBA  NAU  180.00   0.0  0
 BUR  CONST_25  OAV  CBC  CBA  CAL  180.00   0.0  0
 BUR  CONST_26  OAV  CBC  NAS  CAK  180.00   0.0  0
 BUR  CONST_27  CAH  CAM  CBB  OAV  180.00   0.0  0
 BUR  CONST_28  CAN  CBD  CBB  OAV  180.00   0.0  0
 BUR  CONST_29  CBE  CBD  CBB  CAM  180.00   0.0  0
 BUR  CONST_30  CBE  CBD  CAN  CAI  180.00   0.0  0
 BUR  CONST_31  H4   CAP  CAR  CAZ  180.00   0.0  0
 BUR  CONST_32  H2   CAO  CAQ  CAZ  180.00   0.0  0
 BUR  CONST_33  H3   CAR  CAZ  CAQ  180.00   0.0  0
 BUR  CONST_34  H1   CAQ  CAZ  CAR  180.00   0.0  0
 BUR  CONST_35  H8   CAJ  CAL  CBA  180.00   0.0  0
 BUR  CONST_36  H9   CAK  CAJ  CAL  180.00   0.0  0
 BUR  CONST_37  H7   CAL  CAJ  CAK  180.00   0.0  0
 BUR  CONST_38  H11  CAH  CAM  CBB  180.00   0.0  0
 BUR  CONST_39  H13  CAN  CBD  CBB  180.00   0.0  0
 BUR  CONST_40  H12  CAI  CAH  CAM  180.00   0.0  0
 BUR  CONST_41  H10  CAM  CAH  CAI  180.00   0.0  0
 BUR  CONST_42  CAX  NAT  CAY  CAO    0.00   0.0  0
 BUR  CONST_43  CAX  NAT  CAY  CAP  180.00   0.0  0
 BUR  CONST_46  H5   NAT  CAY  CAO  180.00   0.0  0
 BUR  CONST_48  OAD  CAX  NAT  CAY    0.00   0.0  0
 BUR  CONST_49  CBA  NAU  CAX  OAD    0.00   0.0  0
 BUR  CONST_50  NAU  CAX  NAT  CAY  180.00   0.0  0
 BUR  CONST_51  CBA  NAU  CAX  NAT  180.00   0.0  0
 BUR  Var_01    CAM  CBB  OAV  CBC  -70.78  30.0  3
 BUR  Var_02    CAR  CAZ  OAW  CBF   91.60  30.0  2
 BUR  Var_03    CAB  CBE  CBD  CBB  -59.38  30.0  2
 BUR  Var_04    H20  CAB  CBE  CBD   73.04  30.0  3
 BUR  Var_05    H17  CAA  CBE  CBD   61.07  30.0  3
 BUR  Var_06    H14  CAC  CBE  CBD   57.19  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
 BUR  plan-1  OAW  0.020
 BUR  plan-1  CAZ  0.020
 BUR  plan-1  CAQ  0.020
 BUR  plan-1  CAO  0.020
 BUR  plan-1  CAR  0.020
 BUR  plan-1  CAP  0.020
 BUR  plan-1  CAY  0.020
 BUR  plan-1  NAT  0.020
 BUR  plan-1  H1   0.020
 BUR  plan-1  H2   0.020
 BUR  plan-1  H3   0.020
 BUR  plan-1  H4   0.020
 BUR  plan-2  NAU  0.020
 BUR  plan-2  CBA  0.020
 BUR  plan-2  CAL  0.020
 BUR  plan-2  CAJ  0.020
 BUR  plan-2  CAK  0.020
 BUR  plan-2  NAS  0.020
 BUR  plan-2  CBC  0.020
 BUR  plan-2  OAV  0.020
 BUR  plan-2  H7   0.020
 BUR  plan-2  H8   0.020
 BUR  plan-2  H9   0.020
 BUR  plan-3  OAV  0.020
 BUR  plan-3  CBB  0.020
 BUR  plan-3  CAM  0.020
 BUR  plan-3  CAH  0.020
 BUR  plan-3  CAI  0.020
 BUR  plan-3  CAN  0.020
 BUR  plan-3  CBD  0.020
 BUR  plan-3  CBE  0.020
 BUR  plan-3  H10  0.020
 BUR  plan-3  H11  0.020
 BUR  plan-3  H12  0.020
 BUR  plan-3  H13  0.020
 BUR  plan-4  CAY  0.020
 BUR  plan-4  NAT  0.020
 BUR  plan-4  CAX  0.020
 BUR  plan-4  OAD  0.020
 BUR  plan-4  NAU  0.020
 BUR  plan-4  CBA  0.020
 BUR  plan-4  H5   0.020
 BUR  plan-4  H6   0.020

