# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 20:21:22 2020
#   Inital geometry file: a 48 line input string
#   Ligand name: 3-prop-2-yn-1-yl-1,3-oxazolidin-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1OCCN1CC#C
#
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
 P2O  P2O  3-prop-2-yn-1-yl-1,3-oxazolidin-2-one  ligand  16  9  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_P2O
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
 P2O  C13   C  CH2   0  -0.197   2.0153   1.0616  -0.3351
 P2O  C9    C  CH2   0  -0.439  -1.2420   0.0422   1.0425
 P2O  C11   C  CR5   0   0.711   0.8064  -0.8232   0.0275
 P2O  C8    C  CSP   0   0.229  -2.2381   0.2050  -0.0185
 P2O  C7    C  CSP1  0  -0.481  -3.0424   0.3506  -0.8991
 P2O  C14   C  CH2   0  -0.309   0.6128   1.4764   0.0973
 P2O  O11   O  O     0  -0.487   0.5324  -1.9981   0.0501
 P2O  N10   N  NR5   0  -0.494   0.1078   0.2056   0.5680
 P2O  O12   O  O     0  -0.469   1.9122  -0.3499  -0.5611
 P2O  H131  H  HCH2  0   0.257   2.7515   1.2402   0.4500
 P2O  H132  H  HCH2  0   0.264   2.3432   1.5441  -1.2523
 P2O  H91   H  HCH2  0   0.301  -1.3393  -0.9436   1.4983
 P2O  H92   H  HCH2  0   0.300  -1.4275   0.7721   1.8325
 P2O  H7    H  H     0   0.284  -3.7570   0.4809  -1.6795
 P2O  H141  H  HCH2  0   0.275   0.6287   2.2239   0.8890
 P2O  H142  H  HCH2  0   0.257   0.0145   1.8601  -0.7349

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
 P2O  C13  C14   single  1.525  0.020  1.525
 P2O  C13  O12   single  1.433  0.020  1.433
 P2O  C13  H131  single  0.939  0.020  1.096
 P2O  C13  H132  single  0.939  0.020  1.096
 P2O  C9   C8    single  1.464  0.020  1.464
 P2O  C9   N10   single  1.440  0.020  1.440
 P2O  C9   H91   single  0.939  0.020  1.096
 P2O  C9   H92   single  0.939  0.020  1.096
 P2O  C11  O11   double  1.207  0.020  1.207
 P2O  C11  N10   single  1.356  0.020  1.356
 P2O  C11  O12   single  1.339  0.020  1.339
 P2O  C8   C7    triple  1.201  0.020  1.201
 P2O  C7   H7    single  0.913  0.020  1.066
 P2O  C14  N10   single  1.446  0.020  1.446
 P2O  C14  H141  single  0.939  0.020  1.096
 P2O  C14  H142  single  0.939  0.020  1.096

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
 P2O  H132  C13  H131  109.33  3.000
 P2O  H132  C13  O12   109.01  3.000
 P2O  H131  C13  O12   108.86  3.000
 P2O  H132  C13  C14   113.32  3.000
 P2O  H131  C13  C14   111.84  3.000
 P2O  O12   C13  C14   104.26  3.000
 P2O  H92   C9   H91   106.67  3.000
 P2O  H92   C9   N10   108.78  3.000
 P2O  H91   C9   N10   108.91  3.000
 P2O  H92   C9   C8    109.54  3.000
 P2O  H91   C9   C8    110.04  3.000
 P2O  N10   C9   C8    112.72  3.000
 P2O  O12   C11  N10   109.42  3.000
 P2O  O12   C11  O11   122.68  3.000
 P2O  N10   C11  O11   127.90  3.000
 P2O  C7    C8   C9    180.00  3.000
 P2O  H7    C7   C8    180.00  3.000
 P2O  H142  C14  H141  108.67  3.000
 P2O  H142  C14  N10   111.39  3.000
 P2O  H141  C14  N10   111.81  3.000
 P2O  H142  C14  C13   112.49  3.000
 P2O  H141  C14  C13   112.30  3.000
 P2O  N10   C14  C13   100.04  3.000
 P2O  C14   N10  C11   110.92  3.000
 P2O  C14   N10  C9    122.29  3.000
 P2O  C11   N10  C9    121.88  3.000
 P2O  C11   O12  C13   109.76  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
 P2O  Var_01  C11  N10  C14  C13  -21.56  30.0  1
 P2O  Var_02  C14  C13  O12  C11  -17.22  30.0  1
 P2O  Var_03  O12  C11  N10  C14   12.31  30.0  1
 P2O  Var_04  O12  C13  C14  N10   22.42  30.0  1
 P2O  Var_05  C8   C9   N10  C11  -85.75  30.0  3
 P2O  Var_06  N10  C9   C8   C7   -26.79  30.0  2

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
 P2O  plan-1  C9   0.020
 P2O  plan-1  C11  0.020
 P2O  plan-1  C14  0.020
 P2O  plan-1  N10  0.020
 P2O  plan-2  C11  0.020
 P2O  plan-2  O11  0.020
 P2O  plan-2  N10  0.020
 P2O  plan-2  O12  0.020

