# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 03:02:52 2020
#   Inital geometry file: a 96 line input string
#   Ligand name: 2-[4-(dimethylamino)phenyl]-4H-chromen-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)c1ccc(cc1)C2=CC(=O)c3ccccc3O2
#
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
 1UT  1UT  2-[4-(dimethylamino)phenyl]-4H-chromen-4-one  ligand  35  20  .  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_1UT
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
 1UT  CAA  C  CH3   0  -0.541   5.6208   1.6035  -0.1443
 1UT  NAB  N  NT    0  -0.497   5.0574   0.2831   0.0250
 1UT  CAC  C  CH3   0  -0.541   5.9353  -0.8592   0.1470
 1UT  CAD  C  CR6   0   0.404   3.7139   0.1145   0.0428
 1UT  CAI  C  CR16  0  -0.336   3.1325  -1.1627   0.2101
 1UT  CAH  C  CR16  0  -0.300   1.7671  -1.3280   0.2099
 1UT  CAE  C  CR16  0  -0.343   2.8286   1.2046  -0.1031
 1UT  CAF  C  CR16  0  -0.260   1.4632   1.0213  -0.0988
 1UT  CAG  C  CR6   0  -0.026   0.8908  -0.2484   0.0472
 1UT  CAJ  C  CR6   0   0.425  -0.5502  -0.4447   0.0214
 1UT  OAT  O  O     0  -0.471  -1.2328   0.7059   0.1170
 1UT  CAS  C  CR66  0   0.370  -2.5841   0.7220   0.0906
 1UT  CAR  C  CR16  0  -0.330  -3.1985   1.9677   0.1801
 1UT  CAQ  C  CR16  0  -0.252  -4.5771   2.0300   0.1628
 1UT  CAP  C  CR16  0  -0.246  -5.3431   0.8661   0.0574
 1UT  CAO  C  CR16  0  -0.296  -4.7197  -0.3603  -0.0309
 1UT  CAN  C  CR66  0  -0.133  -3.3248  -0.4509  -0.0146
 1UT  CAL  C  CR6   0   0.465  -2.6251  -1.7402  -0.1134
 1UT  OAM  O  O     0  -0.458  -3.2285  -2.8043  -0.2134
 1UT  CAK  C  CR16  0  -0.550  -1.1911  -1.6370  -0.0969
 1UT  H1   H  HCH3  0   0.240   5.3081   2.0648  -1.0847
 1UT  H2   H  HCH3  0   0.241   5.3402   2.2761   0.6704
 1UT  H3   H  HCH3  0   0.261   6.7042   1.5334  -0.1553
 1UT  H4   H  HCH3  0   0.240   5.8268  -1.3622   1.1116
 1UT  H5   H  HCH3  0   0.241   5.7559  -1.5959  -0.6394
 1UT  H6   H  HCH3  0   0.262   6.9662  -0.5296   0.0622
 1UT  H7   H  HCR6  0   0.276   3.7535  -2.0361   0.3468
 1UT  H8   H  HCR6  0   0.258   1.3836  -2.3290   0.3594
 1UT  H9   H  HCR6  0   0.274   3.2075   2.2090  -0.2283
 1UT  H10  H  HCR6  0   0.260   0.8386   1.8949  -0.2271
 1UT  H11  H  HCR6  0   0.282  -2.5975   2.8639   0.2632
 1UT  H12  H  HCR6  0   0.274  -5.0653   2.9929   0.2330
 1UT  H13  H  HCR6  0   0.267  -6.4225   0.9299   0.0453
 1UT  H14  H  HCR6  0   0.268  -5.3033  -1.2674  -0.1149
 1UT  H15  H  HCR6  0   0.272  -0.6126  -2.5441  -0.1984

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
 1UT  CAP  CAO  aromatic  1.379  0.020  1.379
 1UT  CAP  CAQ  aromatic  1.397  0.020  1.397
 1UT  CAO  CAN  aromatic  1.398  0.020  1.398
 1UT  CAQ  CAR  aromatic  1.380  0.020  1.380
 1UT  OAM  CAL  double    1.227  0.020  1.227
 1UT  CAN  CAL  single    1.470  0.020  1.470
 1UT  CAN  CAS  aromatic  1.391  0.020  1.391
 1UT  CAL  CAK  single    1.438  0.020  1.438
 1UT  CAR  CAS  aromatic  1.392  0.020  1.392
 1UT  CAS  OAT  single    1.352  0.020  1.352
 1UT  CAK  CAJ  double    1.359  0.020  1.359
 1UT  OAT  CAJ  single    1.341  0.020  1.341
 1UT  CAJ  CAG  single    1.455  0.020  1.455
 1UT  CAG  CAF  aromatic  1.400  0.020  1.400
 1UT  CAG  CAH  aromatic  1.400  0.020  1.400
 1UT  CAF  CAE  aromatic  1.378  0.020  1.378
 1UT  CAH  CAI  aromatic  1.375  0.020  1.375
 1UT  CAE  CAD  aromatic  1.412  0.020  1.412
 1UT  CAI  CAD  aromatic  1.413  0.020  1.413
 1UT  CAD  NAB  single    1.354  0.020  1.354
 1UT  NAB  CAC  single    1.446  0.020  1.446
 1UT  NAB  CAA  single    1.445  0.020  1.445
 1UT  CAA  H1   single    0.970  0.020  1.090
 1UT  CAA  H2   single    0.970  0.020  1.090
 1UT  CAA  H3   single    0.970  0.020  1.090
 1UT  CAC  H4   single    0.970  0.020  1.090
 1UT  CAC  H5   single    0.970  0.020  1.090
 1UT  CAC  H6   single    0.970  0.020  1.090
 1UT  CAI  H7   single    0.930  0.020  1.080
 1UT  CAH  H8   single    0.930  0.020  1.080
 1UT  CAE  H9   single    0.930  0.020  1.080
 1UT  CAF  H10  single    0.930  0.020  1.080
 1UT  CAR  H11  single    0.930  0.020  1.080
 1UT  CAQ  H12  single    0.930  0.020  1.080
 1UT  CAP  H13  single    0.930  0.020  1.080
 1UT  CAO  H14  single    0.930  0.020  1.080
 1UT  CAK  H15  single    0.930  0.020  1.080

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
 1UT  H3   CAA  H2   107.66  3.000
 1UT  H3   CAA  H1   107.70  3.000
 1UT  H2   CAA  H1   107.94  3.000
 1UT  H3   CAA  NAB  109.34  3.000
 1UT  H2   CAA  NAB  112.01  3.000
 1UT  H1   CAA  NAB  112.01  3.000
 1UT  CAD  NAB  CAC  120.20  3.000
 1UT  CAC  NAB  CAA  119.67  3.000
 1UT  CAD  NAB  CAA  120.12  3.000
 1UT  H6   CAC  H5   107.72  3.000
 1UT  H6   CAC  H4   107.63  3.000
 1UT  H5   CAC  H4   107.97  3.000
 1UT  H6   CAC  NAB  109.28  3.000
 1UT  H5   CAC  NAB  111.86  3.000
 1UT  H4   CAC  NAB  112.19  3.000
 1UT  CAE  CAD  CAI  116.88  3.000
 1UT  CAI  CAD  NAB  121.48  3.000
 1UT  CAE  CAD  NAB  121.64  3.000
 1UT  H7   CAI  CAH  118.26  3.000
 1UT  H7   CAI  CAD  120.61  3.000
 1UT  CAH  CAI  CAD  121.13  3.000
 1UT  H8   CAH  CAG  120.50  3.000
 1UT  H8   CAH  CAI  117.58  3.000
 1UT  CAG  CAH  CAI  121.92  3.000
 1UT  H9   CAE  CAF  118.13  3.000
 1UT  H9   CAE  CAD  120.65  3.000
 1UT  CAF  CAE  CAD  121.22  3.000
 1UT  H10  CAF  CAG  120.58  3.000
 1UT  H10  CAF  CAE  117.68  3.000
 1UT  CAG  CAF  CAE  121.74  3.000
 1UT  CAJ  CAG  CAF  121.70  3.000
 1UT  CAF  CAG  CAH  117.10  3.000
 1UT  CAJ  CAG  CAH  121.20  3.000
 1UT  CAK  CAJ  OAT  121.26  3.000
 1UT  OAT  CAJ  CAG  112.78  3.000
 1UT  CAK  CAJ  CAG  125.96  3.000
 1UT  CAS  OAT  CAJ  121.17  3.000
 1UT  CAN  CAS  CAR  121.63  3.000
 1UT  CAR  CAS  OAT  116.79  3.000
 1UT  CAN  CAS  OAT  121.58  3.000
 1UT  H11  CAR  CAQ  121.22  3.000
 1UT  H11  CAR  CAS  120.06  3.000
 1UT  CAQ  CAR  CAS  118.72  3.000
 1UT  H12  CAQ  CAP  119.93  3.000
 1UT  H12  CAQ  CAR  119.34  3.000
 1UT  CAP  CAQ  CAR  120.73  3.000
 1UT  H13  CAP  CAO  120.21  3.000
 1UT  H13  CAP  CAQ  119.93  3.000
 1UT  CAO  CAP  CAQ  119.87  3.000
 1UT  H14  CAO  CAN  119.00  3.000
 1UT  H14  CAO  CAP  120.46  3.000
 1UT  CAN  CAO  CAP  120.54  3.000
 1UT  CAL  CAN  CAO  122.06  3.000
 1UT  CAL  CAN  CAS  119.41  3.000
 1UT  CAO  CAN  CAS  118.52  3.000
 1UT  CAK  CAL  OAM  123.61  3.000
 1UT  CAK  CAL  CAN  114.26  3.000
 1UT  OAM  CAL  CAN  122.13  3.000
 1UT  H15  CAK  CAL  118.20  3.000
 1UT  H15  CAK  CAJ  119.48  3.000
 1UT  CAL  CAK  CAJ  122.30  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
 1UT  CONST_01  CAG  CAF  CAE  CAD    0.00   0.0  0
 1UT  CONST_02  CAG  CAH  CAI  CAD    0.00   0.0  0
 1UT  CONST_03  CAF  CAG  CAH  CAI    0.00   0.0  0
 1UT  CONST_04  CAF  CAE  CAD  CAI    0.00   0.0  0
 1UT  CONST_05  CAE  CAF  CAG  CAH    0.00   0.0  0
 1UT  CONST_06  CAE  CAD  CAI  CAH    0.00   0.0  0
 1UT  CONST_07  CAP  CAO  CAN  CAS    0.00   0.0  0
 1UT  CONST_08  CAP  CAQ  CAR  CAS    0.00   0.0  0
 1UT  CONST_09  CAO  CAP  CAQ  CAR    0.00   0.0  0
 1UT  CONST_10  CAO  CAN  CAS  CAR    0.00   0.0  0
 1UT  CONST_11  CAN  CAO  CAP  CAQ    0.00   0.0  0
 1UT  CONST_12  CAN  CAS  CAR  CAQ    0.00   0.0  0
 1UT  CONST_13  CAJ  CAG  CAH  CAI  180.00   0.0  0
 1UT  CONST_14  CAJ  CAG  CAF  CAE  180.00   0.0  0
 1UT  CONST_15  CAF  CAE  CAD  NAB  180.00   0.0  0
 1UT  CONST_16  CAH  CAI  CAD  NAB  180.00   0.0  0
 1UT  CONST_17  H10  CAF  CAE  CAD  180.00   0.0  0
 1UT  CONST_18  H8   CAH  CAI  CAD  180.00   0.0  0
 1UT  CONST_19  H9   CAE  CAD  CAI  180.00   0.0  0
 1UT  CONST_20  H7   CAI  CAD  CAE  180.00   0.0  0
 1UT  CONST_21  H11  CAR  CAS  OAT    0.00   0.0  0
 1UT  CONST_22  H14  CAO  CAN  CAS  180.00   0.0  0
 1UT  CONST_23  H12  CAQ  CAR  CAS  180.00   0.0  0
 1UT  CONST_24  H13  CAP  CAQ  CAR  180.00   0.0  0
 1UT  CONST_25  CAE  CAD  NAB  CAA    0.00   0.0  0
 1UT  CONST_26  CAI  CAD  NAB  CAA  180.00   0.0  0
 1UT  CONST_27  CAE  CAD  NAB  CAC  180.00   0.0  0
 1UT  CONST_28  CAI  CAD  NAB  CAC    0.00   0.0  0
 1UT  Var_01    CAK  CAJ  CAG  CAH  -12.62  30.0  2
 1UT  Var_02    CAL  CAK  CAJ  CAG  179.99  30.0  1
 1UT  Var_03    CAN  CAL  CAK  CAJ    0.97  30.0  1
 1UT  Var_04    CAN  CAS  OAT  CAJ    1.06  30.0  1
 1UT  Var_05    CAK  CAL  CAN  CAS   -0.35  30.0  1
 1UT  Var_06    H4   CAC  NAB  CAD  -63.48  30.0  3
 1UT  Var_07    H1   CAA  NAB  CAD  -59.41  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
 1UT  plan-1  NAB  0.020
 1UT  plan-1  CAD  0.020
 1UT  plan-1  CAI  0.020
 1UT  plan-1  CAH  0.020
 1UT  plan-1  CAE  0.020
 1UT  plan-1  CAF  0.020
 1UT  plan-1  CAG  0.020
 1UT  plan-1  CAJ  0.020
 1UT  plan-1  H7   0.020
 1UT  plan-1  H8   0.020
 1UT  plan-1  H9   0.020
 1UT  plan-1  H10  0.020
 1UT  plan-2  OAT  0.020
 1UT  plan-2  CAS  0.020
 1UT  plan-2  CAR  0.020
 1UT  plan-2  CAQ  0.020
 1UT  plan-2  CAP  0.020
 1UT  plan-2  CAO  0.020
 1UT  plan-2  CAN  0.020
 1UT  plan-2  CAL  0.020
 1UT  plan-2  H11  0.020
 1UT  plan-2  H12  0.020
 1UT  plan-2  H13  0.020
 1UT  plan-2  H14  0.020
 1UT  plan-3  CAA  0.020
 1UT  plan-3  NAB  0.020
 1UT  plan-3  CAC  0.020
 1UT  plan-3  CAD  0.020
 1UT  plan-4  CAN  0.020
 1UT  plan-4  CAL  0.020
 1UT  plan-4  OAM  0.020
 1UT  plan-4  CAK  0.020

