# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 24 01:49:59 2020
#   Inital geometry file: a 78 line input string
#   Ligand name: ({[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}methyl)phosphonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO\N=C(/C(=O)NC[P](O)(O)=O)c1csc(N)n1
#
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
 PTX  PTX  '({[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}methyl)phosphonic acid'  ligand  29  18  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_PTX
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
 PTX  P8    P  P     0   1.376   2.6423   1.3131   0.2751
 PTX  O81   O  OH1   0  -0.743   1.8624   2.0987   1.4397
 PTX  O82   O  OH1   0  -0.747   4.2134   1.4567   0.5866
 PTX  C7    C  CH2   0  -0.598   2.4283  -0.4616   0.6466
 PTX  N10   N  NH1   0  -0.601   1.0351  -0.8138   0.7205
 PTX  C11   C  C     0   0.499   0.3324  -1.2368  -0.3391
 PTX  O12   O  O     0  -0.457   0.8065  -1.5466  -1.4152
 PTX  C13   C  C     0   0.026  -1.1625  -1.2869  -0.1100
 PTX  N16   N  N     0  -0.098  -1.8084  -2.3465   0.1613
 PTX  O17   O  O2    0  -0.389  -1.0033  -3.4294   0.2932
 PTX  C18   C  CH3   0  -0.388  -1.7713  -4.5840   0.5876
 PTX  C14   C  CR5   0   0.361  -1.8556  -0.0145  -0.2958
 PTX  C15   C  CR15  0  -0.557  -3.1943   0.2115  -0.3242
 PTX  S16   S  S2    0   0.189  -3.4789   1.8943  -0.5778
 PTX  C17   C  CR5   0   0.263  -1.7519   2.1556  -0.6342
 PTX  N18   N  NH2   0  -0.820  -1.2142   3.3872  -0.7685
 PTX  N19   N  N     0  -0.439  -1.0542   1.0784  -0.4730
 PTX  O1    O  O     0  -0.697   2.1969   1.7908  -1.0523
 PTX  H81   H  HOH1  0   0.489   2.1882   1.9460   2.3362
 PTX  H82   H  HOH1  0   0.495   4.6148   2.2636   0.2355
 PTX  H71   H  HCH2  0   0.302   2.9222  -1.0498  -0.1262
 PTX  H72   H  HCH2  0   0.310   2.9131  -0.6980   1.5953
 PTX  H10   H  HNH1  0   0.417   0.5311  -0.5295   1.5459
 PTX  H181  H  HCH3  0   0.226  -2.3042  -4.4823   1.5352
 PTX  H182  H  HCH3  0   0.227  -2.4871  -4.8029  -0.2069
 PTX  H183  H  HCH3  0   0.243  -1.0621  -5.4048   0.6646
 PTX  H15   H  HCR5  0   0.304  -4.0069  -0.4900  -0.2281
 PTX  H11   H  HNH2  0   0.405  -1.7407   4.1035  -1.2399
 PTX  H12   H  HNH2  0   0.399  -0.2235   3.3926  -0.9599

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
 PTX  P8   O81   single    1.607  0.020  1.607
 PTX  P8   O82   single    1.608  0.020  1.608
 PTX  P8   C7    single    1.826  0.020  1.826
 PTX  P8   O1    double    1.479  0.020  1.479
 PTX  O81  H81   single    0.850  0.020  0.980
 PTX  O82  H82   single    0.850  0.020  0.980
 PTX  C7   N10   single    1.439  0.020  1.439
 PTX  C7   H71   single    0.970  0.020  1.090
 PTX  C7   H72   single    0.970  0.020  1.090
 PTX  N10  C11   single    1.340  0.020  1.340
 PTX  N10  H10   single    0.860  0.020  1.020
 PTX  C11  O12   double    1.216  0.020  1.216
 PTX  C11  C13   single    1.513  0.020  1.513
 PTX  C13  N16   double    1.270  0.020  1.270
 PTX  C13  C14   single    1.461  0.020  1.461
 PTX  N16  O17   single    1.356  0.020  1.356
 PTX  O17  C18   single    1.418  0.020  1.418
 PTX  C18  H181  single    0.970  0.020  1.090
 PTX  C18  H182  single    0.970  0.020  1.090
 PTX  C18  H183  single    0.970  0.020  1.090
 PTX  C14  C15   aromatic  1.358  0.020  1.358
 PTX  C14  N19   aromatic  1.367  0.020  1.367
 PTX  C15  S16   aromatic  1.725  0.020  1.725
 PTX  C15  H15   single    0.930  0.020  1.080
 PTX  S16  C17   aromatic  1.748  0.020  1.748
 PTX  C17  N18   single    1.351  0.020  1.351
 PTX  C17  N19   aromatic  1.293  0.020  1.293
 PTX  N18  H11   single    0.890  0.020  1.040
 PTX  N18  H12   single    0.890  0.020  1.040

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
 PTX  O1    P8   C7    117.46  3.000
 PTX  O1    P8   O82   116.05  3.000
 PTX  C7    P8   O82    99.31  3.000
 PTX  O1    P8   O81   110.26  3.000
 PTX  C7    P8   O81   105.71  3.000
 PTX  O82   P8   O81   106.87  3.000
 PTX  H81   O81  P8    115.57  3.000
 PTX  H82   O82  P8    114.18  3.000
 PTX  H72   C7   H71   107.36  3.000
 PTX  H72   C7   N10   109.42  3.000
 PTX  H71   C7   N10   110.07  3.000
 PTX  H72   C7   P8    109.60  3.000
 PTX  H71   C7   P8    109.10  3.000
 PTX  N10   C7   P8    111.21  3.000
 PTX  H10   N10  C11   118.32  3.000
 PTX  H10   N10  C7    117.20  3.000
 PTX  C11   N10  C7    122.98  3.000
 PTX  C13   C11  O12   120.71  3.000
 PTX  C13   C11  N10   114.13  3.000
 PTX  O12   C11  N10   125.15  3.000
 PTX  C14   C13  N16   120.83  3.000
 PTX  C14   C13  C11   114.87  3.000
 PTX  N16   C13  C11   124.22  3.000
 PTX  O17   N16  C13   112.65  3.000
 PTX  C18   O17  N16   110.43  3.000
 PTX  H183  C18  H182  109.13  3.000
 PTX  H183  C18  H181  109.10  3.000
 PTX  H182  C18  H181  109.28  3.000
 PTX  H183  C18  O17   106.03  3.000
 PTX  H182  C18  O17   111.56  3.000
 PTX  H181  C18  O17   111.64  3.000
 PTX  N19   C14  C15   116.24  3.000
 PTX  N19   C14  C13   115.78  3.000
 PTX  C15   C14  C13   127.98  3.000
 PTX  H15   C15  S16   121.57  3.000
 PTX  H15   C15  C14   129.28  3.000
 PTX  S16   C15  C14   109.15  3.000
 PTX  C17   S16  C15    89.29  3.000
 PTX  N19   C17  N18   123.86  3.000
 PTX  N19   C17  S16   113.86  3.000
 PTX  N18   C17  S16   122.21  3.000
 PTX  H12   N18  H11   114.90  3.000
 PTX  H12   N18  C17   114.49  3.000
 PTX  H11   N18  C17   119.17  3.000
 PTX  C17   N19  C14   111.46  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
 PTX  CONST_01  C17   S16  C15  C14    0.00   0.0  0
 PTX  CONST_02  S16   C17  N19  C14    0.00   0.0  0
 PTX  CONST_03  C17   N19  C14  C15    0.00   0.0  0
 PTX  CONST_04  N19   C17  S16  C15    0.00   0.0  0
 PTX  CONST_05  N19   C14  C15  S16    0.00   0.0  0
 PTX  CONST_06  S16   C15  C14  C13  180.00   0.0  0
 PTX  CONST_07  C17   N19  C14  C13  180.00   0.0  0
 PTX  CONST_08  N18   C17  N19  C14  180.00   0.0  0
 PTX  CONST_09  N18   C17  S16  C15  180.00   0.0  0
 PTX  CONST_10  H15   C15  S16  C17  180.00   0.0  0
 PTX  CONST_12  H12   N18  C17  S16  180.00   0.0  0
 PTX  CONST_13  O12   C11  N10  C7     0.00   0.0  0
 PTX  CONST_14  C13   C11  N10  C7   180.00   0.0  0
 PTX  CONST_15  H10   N10  C11  O12  180.00   0.0  0
 PTX  Var_01    C15   C14  C13  C11  171.04  30.0  2
 PTX  Var_02    C14   C13  N16  O17  179.75   0.0  2
 PTX  Var_03    C11   N10  C7   P8    90.77  30.0  3
 PTX  Var_04    N10   C7   P8   O81   57.24  30.0  3
 PTX  Var_05    H181  C18  O17  N16  -62.03  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
 PTX  plan-1  C13  0.020
 PTX  plan-1  C14  0.020
 PTX  plan-1  C15  0.020
 PTX  plan-1  S16  0.020
 PTX  plan-1  C17  0.020
 PTX  plan-1  N18  0.020
 PTX  plan-1  N19  0.020
 PTX  plan-1  H15  0.020
 PTX  plan-2  C7   0.020
 PTX  plan-2  N10  0.020
 PTX  plan-2  C11  0.020
 PTX  plan-2  O12  0.020
 PTX  plan-2  C13  0.020
 PTX  plan-2  H10  0.020
 PTX  plan-3  C17  0.020
 PTX  plan-3  N18  0.020
 PTX  plan-3  H11  0.020
 PTX  plan-3  H12  0.020
 PTX  plan-4  C11  0.020
 PTX  plan-4  C13  0.020
 PTX  plan-4  N16  0.020
 PTX  plan-4  O17  0.020
 PTX  plan-4  C14  0.020

