# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 03:54:20 2020
#   Inital geometry file: a 80 line input string
#   Ligand name: 6-chloro-2-phenyl-4H-chromen-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc2OC(=CC(=O)c2c1)c3ccccc3
#
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
 1V3  1V3  6-chloro-2-phenyl-4H-chromen-4-one  ligand  27  18  .  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_1V3
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
 1V3  CAB  C   CR16  0  -0.522   0.9042   1.6031  -0.2146
 1V3  CAD  C   CR6   0   0.468  -0.5169   1.8562  -0.2248
 1V3  OAI  O   O     0  -0.438  -1.0070   2.9681  -0.3654
 1V3  CAC  C   CR66  0  -0.135  -1.3406   0.6481  -0.0641
 1V3  CAG  C   CR16  0  -0.251  -2.7360   0.7115  -0.0806
 1V3  CAK  C   CR6   0  -0.033  -3.4682  -0.4431   0.0673
 1V3  CL1  CL  CL    0  -0.114  -5.1966  -0.3736   0.0482
 1V3  CAL  C   CR16  0  -0.204  -2.8410  -1.6796   0.2347
 1V3  CAJ  C   CR16  0  -0.333  -1.4658  -1.7539   0.2520
 1V3  CAF  C   CR66  0   0.384  -0.7232  -0.5864   0.1006
 1V3  OAE  O   O     0  -0.461   0.6207  -0.7089   0.1276
 1V3  CAA  C   CR6   0   0.411   1.4084   0.3615  -0.0350
 1V3  CAH  C   CR6   0   0.026   2.8355   0.0212  -0.0118
 1V3  CAN  C   CR16  0  -0.276   3.2652  -1.2727  -0.3158
 1V3  CAP  C   CR16  0  -0.239   4.6178  -1.5758  -0.3137
 1V3  CAR  C   CR16  0  -0.249   5.5547  -0.6002  -0.0015
 1V3  CAQ  C   CR16  0  -0.237   5.1328   0.6857   0.3120
 1V3  CAO  C   CR16  0  -0.301   3.7832   0.9953   0.3083
 1V3  H1   H   HCR6  0   0.284   1.5768   2.4345  -0.3699
 1V3  H2   H   HCR6  0   0.291  -3.2224   1.6686  -0.2122
 1V3  H3   H   HCR6  0   0.298  -3.4296  -2.5789   0.3520
 1V3  H4   H   HCR6  0   0.296  -0.9681  -2.7056   0.3823
 1V3  H5   H   HCR6  0   0.267   2.5535  -2.0463  -0.5697
 1V3  H6   H   HCR6  0   0.268   4.9392  -2.5788  -0.5606
 1V3  H7   H   HCR6  0   0.268   6.6095  -0.8411   0.0010
 1V3  H8   H   HCR6  0   0.268   5.8559   1.4487   0.5679
 1V3  H9   H   HCR6  0   0.266   3.4701   1.9950   0.5786

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
 1V3  CAR  CAQ  aromatic  1.389  0.020  1.389
 1V3  CAR  CAP  aromatic  1.388  0.020  1.388
 1V3  CAQ  CAO  aromatic  1.385  0.020  1.385
 1V3  CAP  CAN  aromatic  1.386  0.020  1.386
 1V3  CAO  CAH  aromatic  1.396  0.020  1.396
 1V3  CAN  CAH  aromatic  1.397  0.020  1.397
 1V3  CAH  CAA  single    1.467  0.020  1.467
 1V3  CAA  OAE  single    1.339  0.020  1.339
 1V3  CAA  CAB  double    1.352  0.020  1.352
 1V3  OAE  CAF  single    1.350  0.020  1.350
 1V3  CAB  CAD  single    1.443  0.020  1.443
 1V3  CAF  CAJ  aromatic  1.392  0.020  1.392
 1V3  CAF  CAC  aromatic  1.390  0.020  1.390
 1V3  CAJ  CAL  aromatic  1.377  0.020  1.377
 1V3  CAD  CAC  single    1.471  0.020  1.471
 1V3  CAD  OAI  double    1.223  0.020  1.223
 1V3  CAC  CAG  aromatic  1.397  0.020  1.397
 1V3  CAL  CAK  aromatic  1.397  0.020  1.397
 1V3  CAG  CAK  aromatic  1.375  0.020  1.375
 1V3  CAK  CL1  single    1.730  0.020  1.730
 1V3  CAB  H1   single    0.930  0.020  1.080
 1V3  CAG  H2   single    0.930  0.020  1.080
 1V3  CAL  H3   single    0.930  0.020  1.080
 1V3  CAJ  H4   single    0.930  0.020  1.080
 1V3  CAN  H5   single    0.930  0.020  1.080
 1V3  CAP  H6   single    0.930  0.020  1.080
 1V3  CAR  H7   single    0.930  0.020  1.080
 1V3  CAQ  H8   single    0.930  0.020  1.080
 1V3  CAO  H9   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
 1V3  H1   CAB  CAA  119.57  3.000
 1V3  H1   CAB  CAD  118.48  3.000
 1V3  CAA  CAB  CAD  121.95  3.000
 1V3  CAC  CAD  OAI  122.32  3.000
 1V3  OAI  CAD  CAB  123.69  3.000
 1V3  CAC  CAD  CAB  113.98  3.000
 1V3  CAF  CAC  CAG  119.04  3.000
 1V3  CAG  CAC  CAD  121.38  3.000
 1V3  CAF  CAC  CAD  119.58  3.000
 1V3  H2   CAG  CAK  121.11  3.000
 1V3  H2   CAG  CAC  119.39  3.000
 1V3  CAK  CAG  CAC  119.50  3.000
 1V3  CAL  CAK  CL1  119.05  3.000
 1V3  CL1  CAK  CAG  119.80  3.000
 1V3  CAL  CAK  CAG  121.14  3.000
 1V3  H3   CAL  CAJ  119.83  3.000
 1V3  H3   CAL  CAK  120.33  3.000
 1V3  CAJ  CAL  CAK  119.84  3.000
 1V3  H4   CAJ  CAF  120.36  3.000
 1V3  H4   CAJ  CAL  120.55  3.000
 1V3  CAF  CAJ  CAL  119.09  3.000
 1V3  OAE  CAF  CAJ  116.93  3.000
 1V3  CAJ  CAF  CAC  121.39  3.000
 1V3  OAE  CAF  CAC  121.68  3.000
 1V3  CAA  OAE  CAF  120.71  3.000
 1V3  CAH  CAA  OAE  112.63  3.000
 1V3  OAE  CAA  CAB  122.07  3.000
 1V3  CAH  CAA  CAB  125.30  3.000
 1V3  CAO  CAH  CAN  119.17  3.000
 1V3  CAN  CAH  CAA  120.70  3.000
 1V3  CAO  CAH  CAA  120.13  3.000
 1V3  H5   CAN  CAP  119.08  3.000
 1V3  H5   CAN  CAH  120.75  3.000
 1V3  CAP  CAN  CAH  120.16  3.000
 1V3  H6   CAP  CAR  120.16  3.000
 1V3  H6   CAP  CAN  119.50  3.000
 1V3  CAR  CAP  CAN  120.34  3.000
 1V3  H7   CAR  CAQ  120.10  3.000
 1V3  H7   CAR  CAP  120.14  3.000
 1V3  CAQ  CAR  CAP  119.76  3.000
 1V3  H8   CAQ  CAO  119.63  3.000
 1V3  H8   CAQ  CAR  120.21  3.000
 1V3  CAO  CAQ  CAR  120.15  3.000
 1V3  H9   CAO  CAQ  119.21  3.000
 1V3  H9   CAO  CAH  120.36  3.000
 1V3  CAQ  CAO  CAH  120.41  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
 1V3  CONST_01  CAL  CAJ  CAF  CAC    0.00   0.0  0
 1V3  CONST_02  CAL  CAK  CAG  CAC    0.00   0.0  0
 1V3  CONST_03  CAJ  CAF  CAC  CAG    0.00   0.0  0
 1V3  CONST_04  CAJ  CAL  CAK  CAG    0.00   0.0  0
 1V3  CONST_05  CAF  CAJ  CAL  CAK    0.00   0.0  0
 1V3  CONST_06  CAF  CAC  CAG  CAK    0.00   0.0  0
 1V3  CONST_07  CAR  CAQ  CAO  CAH    0.00   0.0  0
 1V3  CONST_08  CAR  CAP  CAN  CAH    0.00   0.0  0
 1V3  CONST_09  CAQ  CAR  CAP  CAN    0.00   0.0  0
 1V3  CONST_10  CAQ  CAO  CAH  CAN    0.00   0.0  0
 1V3  CONST_11  CAO  CAQ  CAR  CAP    0.00   0.0  0
 1V3  CONST_12  CAO  CAH  CAN  CAP    0.00   0.0  0
 1V3  CONST_13  CAQ  CAO  CAH  CAA  180.00   0.0  0
 1V3  CONST_14  CAP  CAN  CAH  CAA  180.00   0.0  0
 1V3  CONST_15  CL1  CAK  CAG  CAC  180.00   0.0  0
 1V3  CONST_16  CAJ  CAL  CAK  CL1  180.00   0.0  0
 1V3  CONST_17  H2   CAG  CAC  CAD    0.00   0.0  0
 1V3  CONST_18  H4   CAJ  CAF  CAC  180.00   0.0  0
 1V3  CONST_19  H3   CAL  CAK  CAG  180.00   0.0  0
 1V3  CONST_20  H9   CAO  CAH  CAA    0.00   0.0  0
 1V3  CONST_21  H5   CAN  CAH  CAA    0.00   0.0  0
 1V3  CONST_22  H8   CAQ  CAO  CAH  180.00   0.0  0
 1V3  CONST_23  H6   CAP  CAN  CAH  180.00   0.0  0
 1V3  CONST_24  H7   CAR  CAP  CAN  180.00   0.0  0
 1V3  Var_01    CAO  CAH  CAA  CAB   23.54  30.0  2
 1V3  Var_02    CAF  CAC  CAD  CAB    1.03  30.0  1
 1V3  Var_03    CAH  CAA  CAB  CAD  179.99  30.0  1
 1V3  Var_04    CAA  CAB  CAD  CAC   -1.70  30.0  1

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
 1V3  plan-1  CAA  0.020
 1V3  plan-1  CAH  0.020
 1V3  plan-1  CAN  0.020
 1V3  plan-1  CAP  0.020
 1V3  plan-1  CAR  0.020
 1V3  plan-1  CAQ  0.020
 1V3  plan-1  CAO  0.020
 1V3  plan-1  H5   0.020
 1V3  plan-1  H6   0.020
 1V3  plan-1  H7   0.020
 1V3  plan-1  H8   0.020
 1V3  plan-1  H9   0.020
 1V3  plan-2  CAD  0.020
 1V3  plan-2  CAC  0.020
 1V3  plan-2  CAG  0.020
 1V3  plan-2  CAK  0.020
 1V3  plan-2  CL1  0.020
 1V3  plan-2  CAL  0.020
 1V3  plan-2  CAJ  0.020
 1V3  plan-2  CAF  0.020
 1V3  plan-2  OAE  0.020
 1V3  plan-2  H2   0.020
 1V3  plan-2  H3   0.020
 1V3  plan-2  H4   0.020
 1V3  plan-3  CAB  0.020
 1V3  plan-3  CAD  0.020
 1V3  plan-3  OAI  0.020
 1V3  plan-3  CAC  0.020

