# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 17 13:13:50 2020
#   Inital geometry file: a 78 line input string
#   Ligand name: phenanthren-9-ylacetaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=CCc1cc2ccccc2c3ccccc13
#
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
 0BV  0BV  phenanthren-9-ylacetaldehyde  ligand  29  17  .  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_0BV
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
 0BV  OAA  O  O     0  -0.373   3.8323  -2.3895   0.8949
 0BV  CAB  C  C1    0   0.198   3.2411  -1.3912   0.5720
 0BV  CAL  C  CH2   0  -0.670   2.5030  -1.2256  -0.7308
 0BV  CAM  C  CR6   0   0.069   1.1125  -0.6973  -0.4917
 0BV  CAO  C  CR66  0   0.073   0.8681   0.7057  -0.2645
 0BV  CAH  C  CR16  0  -0.332   1.9164   1.6473  -0.2868
 0BV  CAD  C  CR16  0  -0.255   1.6834   2.9835  -0.0695
 0BV  CAF  C  CR16  0  -0.243   0.3819   3.4296   0.1798
 0BV  CAJ  C  CR16  0  -0.351  -0.6585   2.5322   0.2053
 0BV  CAQ  C  CR66  0   0.127  -0.4513   1.1580  -0.0138
 0BV  CAP  C  CR66  0   0.102  -1.5456   0.2081   0.0094
 0BV  CAI  C  CR16  0  -0.351  -2.8827   0.5804   0.2440
 0BV  CAE  C  CR16  0  -0.242  -3.8908  -0.3549   0.2550
 0BV  CAC  C  CR16  0  -0.263  -3.6055  -1.7088   0.0329
 0BV  CAG  C  CR16  0  -0.310  -2.3101  -2.0994  -0.1978
 0BV  CAN  C  CR66  0   0.101  -1.2660  -1.1556  -0.2145
 0BV  CAK  C  CR16  0  -0.394   0.0773  -1.5708  -0.4572
 0BV  H1   H  H     0   0.198   3.2054  -0.5145   1.2427
 0BV  H2   H  HCH2  0   0.298   3.0834  -0.5449  -1.3624
 0BV  H3   H  HCH2  0   0.293   2.4654  -2.1847  -1.2475
 0BV  H4   H  HCR6  0   0.253   2.9301   1.3250  -0.4821
 0BV  H5   H  HCR6  0   0.263   2.5049   3.6869  -0.0914
 0BV  H6   H  HCR6  0   0.263   0.1906   4.4805   0.3512
 0BV  H7   H  HCR6  0   0.257  -1.6538   2.9049   0.4019
 0BV  H8   H  HCR6  0   0.256  -3.1408   1.6151   0.4209
 0BV  H9   H  HCR6  0   0.262  -4.9102  -0.0407   0.4368
 0BV  H10  H  HCR6  0   0.261  -4.4023  -2.4404   0.0435
 0BV  H11  H  HCR6  0   0.258  -2.0756  -3.1429  -0.3702
 0BV  H12  H  HCR6  0   0.256   0.2604  -2.6266  -0.6242

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
 0BV  CAC  CAE  aromatic  1.401  0.020  1.401
 0BV  CAC  CAG  aromatic  1.373  0.020  1.373
 0BV  CAE  CAI  aromatic  1.375  0.020  1.375
 0BV  CAG  CAN  aromatic  1.408  0.020  1.408
 0BV  CAI  CAP  aromatic  1.408  0.020  1.408
 0BV  CAN  CAP  aromatic  1.410  0.020  1.410
 0BV  CAN  CAK  aromatic  1.427  0.020  1.427
 0BV  CAP  CAQ  aromatic  1.449  0.020  1.449
 0BV  CAK  CAM  aromatic  1.355  0.020  1.355
 0BV  CAQ  CAJ  aromatic  1.407  0.020  1.407
 0BV  CAQ  CAO  aromatic  1.417  0.020  1.417
 0BV  OAA  CAB  double    1.204  0.020  1.204
 0BV  CAJ  CAF  aromatic  1.374  0.020  1.374
 0BV  CAM  CAO  aromatic  1.442  0.020  1.442
 0BV  CAM  CAL  single    1.507  0.020  1.507
 0BV  CAO  CAH  aromatic  1.409  0.020  1.409
 0BV  CAB  CAL  single    1.506  0.020  1.506
 0BV  CAF  CAD  aromatic  1.398  0.020  1.398
 0BV  CAH  CAD  aromatic  1.374  0.020  1.374
 0BV  CAB  H1   single    0.930  0.020  1.080
 0BV  CAL  H2   single    0.970  0.020  1.090
 0BV  CAL  H3   single    0.970  0.020  1.090
 0BV  CAH  H4   single    0.930  0.020  1.080
 0BV  CAD  H5   single    0.930  0.020  1.080
 0BV  CAF  H6   single    0.930  0.020  1.080
 0BV  CAJ  H7   single    0.930  0.020  1.080
 0BV  CAI  H8   single    0.930  0.020  1.080
 0BV  CAE  H9   single    0.930  0.020  1.080
 0BV  CAC  H10  single    0.930  0.020  1.080
 0BV  CAG  H11  single    0.930  0.020  1.080
 0BV  CAK  H12  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
 0BV  H1   CAB  CAL  114.97  3.000
 0BV  H1   CAB  OAA  120.74  3.000
 0BV  CAL  CAB  OAA  124.29  3.000
 0BV  H3   CAL  H2   106.97  3.000
 0BV  H3   CAL  CAM  110.60  3.000
 0BV  H2   CAL  CAM  111.26  3.000
 0BV  H3   CAL  CAB  109.28  3.000
 0BV  H2   CAL  CAB  107.91  3.000
 0BV  CAM  CAL  CAB  110.70  3.000
 0BV  CAK  CAM  CAO  119.59  3.000
 0BV  CAO  CAM  CAL  121.50  3.000
 0BV  CAK  CAM  CAL  118.89  3.000
 0BV  CAQ  CAO  CAH  118.82  3.000
 0BV  CAH  CAO  CAM  121.43  3.000
 0BV  CAQ  CAO  CAM  119.74  3.000
 0BV  H4   CAH  CAD  118.51  3.000
 0BV  H4   CAH  CAO  120.07  3.000
 0BV  CAD  CAH  CAO  121.42  3.000
 0BV  H5   CAD  CAF  120.20  3.000
 0BV  H5   CAD  CAH  120.03  3.000
 0BV  CAF  CAD  CAH  119.76  3.000
 0BV  H6   CAF  CAJ  119.84  3.000
 0BV  H6   CAF  CAD  120.18  3.000
 0BV  CAJ  CAF  CAD  119.98  3.000
 0BV  H7   CAJ  CAQ  120.06  3.000
 0BV  H7   CAJ  CAF  118.38  3.000
 0BV  CAQ  CAJ  CAF  121.56  3.000
 0BV  CAP  CAQ  CAJ  121.76  3.000
 0BV  CAJ  CAQ  CAO  118.45  3.000
 0BV  CAP  CAQ  CAO  119.78  3.000
 0BV  CAN  CAP  CAI  118.07  3.000
 0BV  CAN  CAP  CAQ  118.79  3.000
 0BV  CAI  CAP  CAQ  123.13  3.000
 0BV  H8   CAI  CAE  118.34  3.000
 0BV  H8   CAI  CAP  120.48  3.000
 0BV  CAE  CAI  CAP  121.18  3.000
 0BV  H9   CAE  CAC  119.93  3.000
 0BV  H9   CAE  CAI  119.63  3.000
 0BV  CAC  CAE  CAI  120.44  3.000
 0BV  H10  CAC  CAG  120.28  3.000
 0BV  H10  CAC  CAE  120.13  3.000
 0BV  CAG  CAC  CAE  119.59  3.000
 0BV  H11  CAG  CAN  118.91  3.000
 0BV  H11  CAG  CAC  120.34  3.000
 0BV  CAN  CAG  CAC  120.75  3.000
 0BV  CAK  CAN  CAG  120.35  3.000
 0BV  CAK  CAN  CAP  119.68  3.000
 0BV  CAG  CAN  CAP  119.97  3.000
 0BV  H12  CAK  CAN  117.94  3.000
 0BV  H12  CAK  CAM  119.65  3.000
 0BV  CAN  CAK  CAM  122.41  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
 0BV  CONST_01  CAG  CAN  CAK  CAM  180.00   0.0  0
 0BV  CONST_02  CAP  CAN  CAK  CAM    0.00   0.0  0
 0BV  CONST_03  CAP  CAQ  CAO  CAM    0.00   0.0  0
 0BV  CONST_04  CAJ  CAQ  CAO  CAM  180.00   0.0  0
 0BV  CONST_05  CAD  CAH  CAO  CAM  180.00   0.0  0
 0BV  CONST_06  CAI  CAP  CAQ  CAO  180.00   0.0  0
 0BV  CONST_07  CAN  CAP  CAQ  CAO    0.00   0.0  0
 0BV  CONST_08  CAF  CAJ  CAQ  CAO    0.00   0.0  0
 0BV  CONST_09  CAN  CAK  CAM  CAO    0.00   0.0  0
 0BV  CONST_10  CAF  CAD  CAH  CAO    0.00   0.0  0
 0BV  CONST_11  CAP  CAQ  CAO  CAH  180.00   0.0  0
 0BV  CONST_12  CAJ  CAQ  CAO  CAH    0.00   0.0  0
 0BV  CONST_13  CAK  CAM  CAO  CAH  180.00   0.0  0
 0BV  CONST_14  CAJ  CAF  CAD  CAH    0.00   0.0  0
 0BV  CONST_15  CAQ  CAJ  CAF  CAD    0.00   0.0  0
 0BV  CONST_16  CAQ  CAO  CAH  CAD    0.00   0.0  0
 0BV  CONST_17  CAP  CAQ  CAJ  CAF  180.00   0.0  0
 0BV  CONST_18  CAI  CAP  CAQ  CAJ    0.00   0.0  0
 0BV  CONST_19  CAN  CAP  CAQ  CAJ  180.00   0.0  0
 0BV  CONST_20  CAE  CAI  CAP  CAQ  180.00   0.0  0
 0BV  CONST_21  CAG  CAN  CAP  CAQ  180.00   0.0  0
 0BV  CONST_22  CAK  CAN  CAP  CAQ    0.00   0.0  0
 0BV  CONST_23  CAK  CAM  CAO  CAQ    0.00   0.0  0
 0BV  CONST_24  CAC  CAE  CAI  CAP    0.00   0.0  0
 0BV  CONST_25  CAC  CAG  CAN  CAP    0.00   0.0  0
 0BV  CONST_26  CAG  CAC  CAE  CAI    0.00   0.0  0
 0BV  CONST_27  CAG  CAN  CAP  CAI    0.00   0.0  0
 0BV  CONST_28  CAK  CAN  CAP  CAI  180.00   0.0  0
 0BV  CONST_29  CAN  CAG  CAC  CAE    0.00   0.0  0
 0BV  CONST_30  CAN  CAP  CAI  CAE    0.00   0.0  0
 0BV  CONST_31  CAK  CAN  CAG  CAC  180.00   0.0  0
 0BV  CONST_32  CAN  CAK  CAM  CAL  180.00   0.0  0
 0BV  CONST_33  CAQ  CAO  CAM  CAL  180.00   0.0  0
 0BV  CONST_34  CAH  CAO  CAM  CAL    0.00   0.0  0
 0BV  CONST_35  H4   CAH  CAO  CAM    0.00   0.0  0
 0BV  CONST_36  H7   CAJ  CAQ  CAO  180.00   0.0  0
 0BV  CONST_37  H12  CAK  CAM  CAO  180.00   0.0  0
 0BV  CONST_38  H5   CAD  CAH  CAO  180.00   0.0  0
 0BV  CONST_39  H6   CAF  CAD  CAH  180.00   0.0  0
 0BV  CONST_40  H8   CAI  CAP  CAQ    0.00   0.0  0
 0BV  CONST_41  H9   CAE  CAI  CAP  180.00   0.0  0
 0BV  CONST_42  H11  CAG  CAN  CAP  180.00   0.0  0
 0BV  CONST_43  H10  CAC  CAE  CAI  180.00   0.0  0
 0BV  Var_01    CAK  CAM  CAL  CAB  -97.76  30.0  2
 0BV  Var_02    CAM  CAL  CAB  OAA  130.51  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
 0BV  plan-1  CAL  0.020
 0BV  plan-1  CAM  0.020
 0BV  plan-1  CAO  0.020
 0BV  plan-1  CAH  0.020
 0BV  plan-1  CAD  0.020
 0BV  plan-1  CAF  0.020
 0BV  plan-1  CAJ  0.020
 0BV  plan-1  CAQ  0.020
 0BV  plan-1  CAP  0.020
 0BV  plan-1  CAI  0.020
 0BV  plan-1  CAE  0.020
 0BV  plan-1  CAC  0.020
 0BV  plan-1  CAG  0.020
 0BV  plan-1  CAN  0.020
 0BV  plan-1  CAK  0.020
 0BV  plan-1  H4   0.020
 0BV  plan-1  H5   0.020
 0BV  plan-1  H6   0.020
 0BV  plan-1  H7   0.020
 0BV  plan-1  H8   0.020
 0BV  plan-1  H9   0.020
 0BV  plan-1  H10  0.020
 0BV  plan-1  H11  0.020
 0BV  plan-1  H12  0.020
 0BV  plan-2  OAA  0.020
 0BV  plan-2  CAB  0.020
 0BV  plan-2  CAL  0.020
 0BV  plan-2  H1   0.020

