# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 18:38:53 2020
#   Inital geometry file: a 74 line input string
#   Ligand name: [2-(4-formyl-5-hydroxy-6-methylpyridin-3-yl)ethyl]phosphonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ncc(CC[P](O)(O)=O)c(C=O)c1O
#
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
 2B0  2B0  '[2-(4-formyl-5-hydroxy-6-methylpyridin-3-yl)ethyl]phosphonic acid'  ligand  28  16  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_2B0
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
 2B0  OAE  O  O     0  -0.717   3.7594  -0.8239   0.8611
 2B0  PAP  P  P     0   1.373   3.3034   0.2273  -0.0791
 2B0  OAF  O  OH1   0  -0.754   3.6464   1.6698   0.5526
 2B0  OAC  O  OH1   0  -0.745   3.9507   0.1995  -1.5505
 2B0  CAJ  C  CH2   0  -0.750   1.5467   0.2290  -0.4792
 2B0  CAI  C  CH2   0  -0.531   0.6806   0.2964   0.7824
 2B0  CAN  C  CR6   0   0.068  -0.7839   0.3435   0.4468
 2B0  CAH  C  CR16  0  -0.150  -1.4075   1.5805   0.4496
 2B0  NAK  N  N     0  -0.389  -2.6858   1.7753   0.1484
 2B0  CAL  C  CR6   0   0.132  -3.4488   0.7497  -0.1760
 2B0  CAA  C  CH3   0  -0.786  -4.8883   1.0022  -0.5081
 2B0  CAM  C  CR6   0   0.288  -2.9230  -0.5538  -0.2021
 2B0  OAD  O  OH1   0  -0.609  -3.6812  -1.6070  -0.5304
 2B0  CAO  C  CR6   0  -0.063  -1.5757  -0.7702   0.1118
 2B0  C1   C  C1    0   0.118  -1.0777  -2.1613   0.1096
 2B0  H1   H  HOH1  0   0.489   3.4404   2.4290  -0.0078
 2B0  H2   H  HOH1  0   0.493   4.9131   0.1039  -1.5592
 2B0  H3   H  HCH2  0   0.291   1.3323   1.0734  -1.1390
 2B0  H4   H  HCH2  0   0.297   1.3357  -0.6797  -1.0437
 2B0  H5   H  HCH2  0   0.272   0.9082  -0.5413   1.4387
 2B0  H6   H  HCH2  0   0.263   0.9235   1.2048   1.3367
 2B0  H7   H  HCR6  0   0.260  -0.8383   2.4655   0.7135
 2B0  H8   H  HCH3  0   0.262  -5.1428   0.6650  -1.5158
 2B0  H9   H  HCH3  0   0.262  -5.5641   0.5001   0.1892
 2B0  H10  H  HCH3  0   0.277  -5.0950   2.0682  -0.4551
 2B0  H11  H  HOH1  0   0.497  -4.5933  -1.3491  -0.7079
 2B0  H12  H  H     0   0.226  -1.8473  -2.9355  -0.0153
 2B0  O2   O  O     0  -0.374   0.0810  -2.4826   0.2421

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
 2B0  NAK  CAH  aromatic  1.328  0.020  1.328
 2B0  NAK  CAL  aromatic  1.319  0.020  1.319
 2B0  CAH  CAN  aromatic  1.385  0.020  1.385
 2B0  CAA  CAL  single    1.499  0.020  1.499
 2B0  CAL  CAM  aromatic  1.406  0.020  1.406
 2B0  CAN  CAI  single    1.503  0.020  1.503
 2B0  CAN  CAO  aromatic  1.407  0.020  1.407
 2B0  CAI  CAJ  single    1.532  0.020  1.532
 2B0  CAM  CAO  aromatic  1.400  0.020  1.400
 2B0  CAM  OAD  single    1.339  0.020  1.339
 2B0  CAO  C1   single    1.478  0.020  1.478
 2B0  OAE  PAP  double    1.482  0.020  1.482
 2B0  CAJ  PAP  single    1.802  0.020  1.802
 2B0  PAP  OAC  single    1.608  0.020  1.608
 2B0  PAP  OAF  single    1.612  0.020  1.612
 2B0  OAF  H1   single    0.850  0.020  0.980
 2B0  OAC  H2   single    0.850  0.020  0.980
 2B0  CAJ  H3   single    0.970  0.020  1.090
 2B0  CAJ  H4   single    0.970  0.020  1.090
 2B0  CAI  H5   single    0.970  0.020  1.090
 2B0  CAI  H6   single    0.970  0.020  1.090
 2B0  CAH  H7   single    0.930  0.020  1.080
 2B0  CAA  H8   single    0.970  0.020  1.090
 2B0  CAA  H9   single    0.970  0.020  1.090
 2B0  CAA  H10  single    0.970  0.020  1.090
 2B0  OAD  H11  single    0.850  0.020  0.980
 2B0  C1   H12  single    0.930  0.020  1.080
 2B0  O2   C1   double    1.210  0.020  1.210

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
 2B0  CAJ  PAP  OAC  100.92  3.000
 2B0  OAC  PAP  OAF  106.77  3.000
 2B0  CAJ  PAP  OAF  107.08  3.000
 2B0  OAF  PAP  OAE  108.70  3.000
 2B0  OAC  PAP  OAE  116.38  3.000
 2B0  CAJ  PAP  OAE  116.20  3.000
 2B0  H1   OAF  PAP  115.51  3.000
 2B0  H2   OAC  PAP  114.25  3.000
 2B0  H4   CAJ  H3   107.06  3.000
 2B0  H4   CAJ  CAI  110.71  3.000
 2B0  H3   CAJ  CAI  110.63  3.000
 2B0  H4   CAJ  PAP  107.63  3.000
 2B0  H3   CAJ  PAP  109.03  3.000
 2B0  CAI  CAJ  PAP  111.62  3.000
 2B0  H6   CAI  H5   106.73  3.000
 2B0  H6   CAI  CAN  107.71  3.000
 2B0  H5   CAI  CAN  111.26  3.000
 2B0  H6   CAI  CAJ  109.21  3.000
 2B0  H5   CAI  CAJ  110.15  3.000
 2B0  CAN  CAI  CAJ  111.61  3.000
 2B0  CAO  CAN  CAH  117.00  3.000
 2B0  CAO  CAN  CAI  125.22  3.000
 2B0  CAH  CAN  CAI  117.78  3.000
 2B0  H7   CAH  NAK  116.15  3.000
 2B0  H7   CAH  CAN  119.52  3.000
 2B0  NAK  CAH  CAN  124.33  3.000
 2B0  CAL  NAK  CAH  119.92  3.000
 2B0  CAM  CAL  CAA  120.75  3.000
 2B0  CAM  CAL  NAK  120.62  3.000
 2B0  CAA  CAL  NAK  118.63  3.000
 2B0  H10  CAA  H9   107.56  3.000
 2B0  H10  CAA  H8   107.66  3.000
 2B0  H9   CAA  H8   107.61  3.000
 2B0  H10  CAA  CAL  109.69  3.000
 2B0  H9   CAA  CAL  112.03  3.000
 2B0  H8   CAA  CAL  112.09  3.000
 2B0  CAO  CAM  OAD  118.58  3.000
 2B0  OAD  CAM  CAL  121.48  3.000
 2B0  CAO  CAM  CAL  119.94  3.000
 2B0  H11  OAD  CAM  111.75  3.000
 2B0  C1   CAO  CAM  118.00  3.000
 2B0  C1   CAO  CAN  123.77  3.000
 2B0  CAM  CAO  CAN  118.20  3.000
 2B0  O2   C1   H12  119.75  3.000
 2B0  O2   C1   CAO  124.94  3.000
 2B0  H12  C1   CAO  115.31  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
 2B0  CONST_01  CAL  NAK  CAH  CAN    0.00   0.0  0
 2B0  CONST_02  CAL  CAM  CAO  CAN    0.00   0.0  0
 2B0  CONST_03  CAM  CAL  NAK  CAH    0.00   0.0  0
 2B0  CONST_04  CAM  CAO  CAN  CAH    0.00   0.0  0
 2B0  CONST_05  CAO  CAN  CAH  NAK    0.00   0.0  0
 2B0  CONST_06  CAO  CAM  CAL  NAK    0.00   0.0  0
 2B0  CONST_07  NAK  CAH  CAN  CAI  180.00   0.0  0
 2B0  CONST_08  CAM  CAO  CAN  CAI  180.00   0.0  0
 2B0  CONST_09  OAD  CAM  CAO  CAN  180.00   0.0  0
 2B0  CONST_10  CAA  CAL  NAK  CAH  180.00   0.0  0
 2B0  CONST_11  C1   CAO  CAN  CAH  180.00   0.0  0
 2B0  CONST_12  OAD  CAM  CAL  NAK  180.00   0.0  0
 2B0  CONST_13  C1   CAO  CAM  CAL  180.00   0.0  0
 2B0  CONST_14  CAO  CAM  CAL  CAA  180.00   0.0  0
 2B0  CONST_15  H7   CAH  NAK  CAL  180.00   0.0  0
 2B0  Var_01    CAH  CAN  CAI  CAJ  -98.66  30.0  3
 2B0  Var_02    O2   C1   CAO  CAN   -8.85  30.0  2
 2B0  Var_03    H8   CAA  CAL  NAK  121.21  30.0  2
 2B0  Var_04    CAN  CAI  CAJ  PAP  178.13  30.0  1
 2B0  Var_05    CAI  CAJ  PAP  OAE   54.87  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
 2B0  plan-1  CAI  0.020
 2B0  plan-1  CAN  0.020
 2B0  plan-1  CAH  0.020
 2B0  plan-1  NAK  0.020
 2B0  plan-1  CAL  0.020
 2B0  plan-1  CAA  0.020
 2B0  plan-1  CAM  0.020
 2B0  plan-1  OAD  0.020
 2B0  plan-1  CAO  0.020
 2B0  plan-1  C1   0.020
 2B0  plan-1  H7   0.020
 2B0  plan-2  CAO  0.020
 2B0  plan-2  C1   0.020
 2B0  plan-2  H12  0.020
 2B0  plan-2  O2   0.020

