# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 09:44:09 2021
#   Inital geometry file: a 107 line input string
#   Ligand name: (5R)-3-{3-fluoro-4-[6-(2-methyl-2H-tetrazol-5-yl)pyridin-3-yl]phenyl}-5-(hydroxymethyl)-1,3-oxazolidin-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1nnc(n1)c2ccc(cn2)c3ccc(cc3F)N4C[C@H](CO)OC4=O
#
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
 U7V  U7V  (5R)-3-{3-fluoro-4-[6-(2-methyl-2H-tetrazol-5-yl)pyridin-3-yl]phenyl}-5-(hydroxymethyl)-1,3-oxazolidin-2-one  ligand  42  27  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_U7V
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
 U7V  C11   C  CR16  0  -0.186  224.6865  208.0819  191.4272
 U7V  C13   C  CR6   0  -0.172  226.0054  206.9530  189.6029
 U7V  N02   N  NR5   0  -0.080  224.1063  208.1180  196.9265
 U7V  N03   N  N     0  -0.273  223.9759  208.3617  195.6519
 U7V  C04   C  CR5   0   0.356  224.8687  207.5477  195.1198
 U7V  N05   N  N     0  -0.327  225.5087  206.8420  196.0657
 U7V  N06   N  N     0  -0.063  225.0096  207.2199  197.1957
 U7V  C07   C  CR6   0   0.200  225.1217  207.4416  193.6828
 U7V  N08   N  N     0  -0.414  226.0582  206.5784  193.3054
 U7V  C09   C  CR16  0  -0.108  226.3178  206.4577  192.0155
 U7V  C10   C  CR6   0   0.032  225.6654  207.1807  191.0154
 U7V  C12   C  CR16  0  -0.288  224.4083  208.2161  192.7746
 U7V  C14   C  CR6   0   0.562  226.2426  207.9886  188.7119
 U7V  C15   C  CR16  0  -0.504  226.5785  207.7915  187.3897
 U7V  C16   C  CR6   0   0.399  226.6928  206.4916  186.8973
 U7V  C17   C  CR16  0  -0.305  226.4587  205.4199  187.7641
 U7V  C18   C  CR16  0  -0.275  226.1295  205.6636  189.0841
 U7V  N19   N  NR5   0  -0.621  226.9999  206.3171  185.5491
 U7V  C20   C  CH2   0  -0.344  226.9590  207.4062  184.5920
 U7V  C21   C  CR15  0  -0.041  227.1785  206.6571  183.2799
 U7V  O22   O  O     0  -0.459  227.7581  205.4114  183.6879
 U7V  C23   C  CR5   0   0.711  227.5660  205.2030  184.9919
 U7V  O24   O  O     0  -0.464  227.8777  204.1727  185.5298
 U7V  C25   C  CH2   0  -0.148  225.8842  206.4187  182.5355
 U7V  O26   O  OH1   0  -0.664  226.1565  205.6646  181.3849
 U7V  F27   F  F     0  -0.303  226.1724  209.2533  189.1512
 U7V  H111  H  HCR6  0   0.273  224.1221  208.6602  190.7085
 U7V  H011  H  HCH3  0   0.282  223.4957  209.8559  197.8889
 U7V  H013  H  HCH3  0   0.283  222.2702  208.5707  197.7912
 U7V  H012  H  HCH3  0   0.281  223.6401  208.4099  198.9114
 U7V  H091  H  HCR6  0   0.270  227.1005  205.7544  191.7497
 U7V  H121  H  HCR6  0   0.279  223.6462  208.9050  193.1114
 U7V  H151  H  HCR6  0   0.304  226.7602  208.6582  186.7692
 U7V  H171  H  HCR6  0   0.285  226.5144  204.4000  187.4215
 U7V  H181  H  HCR6  0   0.274  225.9365  204.8179  189.7319
 U7V  H202  H  HCH2  0   0.287  227.7480  208.1370  184.7823
 U7V  H201  H  HCH2  0   0.287  225.9976  207.9219  184.6188
 U7V  H211  H  HCR5  0   0.285  227.8994  207.1637  182.6384
 U7V  H252  H  HCH2  0   0.219  225.4636  207.4042  182.2972
 U7V  H251  H  HCH2  0   0.209  225.1682  205.9182  183.2028
 U7V  H261  H  HOH1  0   0.462  225.3272  205.5093  180.9240
 U7V  C01   C  CH3   0  -0.503  223.3244  208.7844  197.9441

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
 U7V  O26  C25   single    1.402  0.020  1.402
 U7V  C25  C21   single    1.512  0.020  1.512
 U7V  C21  O22   single    1.433  0.020  1.433
 U7V  C21  C20   single    1.527  0.020  1.527
 U7V  O22  C23   single    1.334  0.020  1.334
 U7V  C20  N19   single    1.450  0.020  1.450
 U7V  C23  O24   double    1.203  0.020  1.203
 U7V  C23  N19   single    1.368  0.020  1.368
 U7V  N19  C16   single    1.394  0.020  1.394
 U7V  C16  C15   aromatic  1.395  0.020  1.395
 U7V  C16  C17   aromatic  1.398  0.020  1.398
 U7V  C15  C14   aromatic  1.378  0.020  1.378
 U7V  C17  C18   aromatic  1.382  0.020  1.382
 U7V  C14  F27   single    1.341  0.020  1.341
 U7V  C14  C13   aromatic  1.387  0.020  1.387
 U7V  C18  C13   aromatic  1.395  0.020  1.395
 U7V  C13  C10   single    1.471  0.020  1.471
 U7V  C10  C11   aromatic  1.393  0.020  1.393
 U7V  C10  C09   aromatic  1.396  0.020  1.396
 U7V  C11  C12   aromatic  1.382  0.020  1.382
 U7V  C09  N08   aromatic  1.321  0.020  1.321
 U7V  C12  C07   aromatic  1.391  0.020  1.391
 U7V  N08  C07   aromatic  1.328  0.020  1.328
 U7V  C07  C04   single    1.463  0.020  1.463
 U7V  C04  N03   aromatic  1.320  0.020  1.320
 U7V  C04  N05   aromatic  1.342  0.020  1.342
 U7V  N03  N02   aromatic  1.304  0.020  1.304
 U7V  N05  N06   aromatic  1.292  0.020  1.292
 U7V  N02  N06   aromatic  1.302  0.020  1.302
 U7V  N02  C01   single    1.446  0.020  1.446
 U7V  C11  H111  single    0.930  0.020  1.080
 U7V  C01  H011  single    0.970  0.020  1.090
 U7V  C01  H013  single    0.970  0.020  1.090
 U7V  C01  H012  single    0.970  0.020  1.090
 U7V  C09  H091  single    0.930  0.020  1.080
 U7V  C12  H121  single    0.930  0.020  1.080
 U7V  C15  H151  single    0.930  0.020  1.080
 U7V  C17  H171  single    0.930  0.020  1.080
 U7V  C18  H181  single    0.930  0.020  1.080
 U7V  C20  H202  single    0.970  0.020  1.090
 U7V  C20  H201  single    0.970  0.020  1.090
 U7V  C21  H211  single    0.970  0.020  1.090
 U7V  C25  H252  single    0.970  0.020  1.090
 U7V  C25  H251  single    0.970  0.020  1.090
 U7V  O26  H261  single    0.850  0.020  0.980

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
 U7V  H111  C11  C12   119.40  3.000
 U7V  H111  C11  C10   121.08  3.000
 U7V  C12   C11  C10   119.50  3.000
 U7V  C18   C13  C14   115.85  3.000
 U7V  C18   C13  C10   121.38  3.000
 U7V  C14   C13  C10   122.76  3.000
 U7V  N06   N02  N03   113.60  3.000
 U7V  N06   N02  C01   123.20  3.000
 U7V  N03   N02  C01   123.20  3.000
 U7V  C04   N03  N02   102.19  3.000
 U7V  C07   C04  N05   124.86  3.000
 U7V  N05   C04  N03   111.25  3.000
 U7V  C07   C04  N03   123.89  3.000
 U7V  N06   N05  C04   106.17  3.000
 U7V  N05   N06  N02   106.80  3.000
 U7V  C12   C07  N08   122.55  3.000
 U7V  N08   C07  C04   116.62  3.000
 U7V  C12   C07  C04   120.83  3.000
 U7V  C09   N08  C07   118.38  3.000
 U7V  H091  C09  C10   119.81  3.000
 U7V  H091  C09  N08   116.10  3.000
 U7V  C10   C09  N08   124.08  3.000
 U7V  C09   C10  C13   120.00  3.000
 U7V  C09   C10  C11   116.86  3.000
 U7V  C13   C10  C11   123.13  3.000
 U7V  H121  C12  C07   120.86  3.000
 U7V  H121  C12  C11   120.49  3.000
 U7V  C07   C12  C11   118.64  3.000
 U7V  F27   C14  C15   117.52  3.000
 U7V  F27   C14  C13   119.01  3.000
 U7V  C15   C14  C13   123.45  3.000
 U7V  H151  C15  C16   122.05  3.000
 U7V  H151  C15  C14   118.48  3.000
 U7V  C16   C15  C14   119.47  3.000
 U7V  N19   C16  C17   122.73  3.000
 U7V  C17   C16  C15   118.80  3.000
 U7V  N19   C16  C15   118.44  3.000
 U7V  H171  C17  C18   118.88  3.000
 U7V  H171  C17  C16   121.32  3.000
 U7V  C18   C17  C16   119.79  3.000
 U7V  H181  C18  C17   118.43  3.000
 U7V  H181  C18  C13   118.92  3.000
 U7V  C17   C18  C13   122.63  3.000
 U7V  C23   N19  C20   110.75  3.000
 U7V  C23   N19  C16   125.95  3.000
 U7V  C20   N19  C16   122.55  3.000
 U7V  H201  C20  H202  108.42  3.000
 U7V  H201  C20  C21   112.31  3.000
 U7V  H202  C20  C21   111.98  3.000
 U7V  H201  C20  N19   111.31  3.000
 U7V  H202  C20  N19   111.54  3.000
 U7V  C21   C20  N19   101.22  3.000
 U7V  H211  C21  C25   110.47  3.000
 U7V  H211  C21  O22   107.70  3.000
 U7V  C25   C21  O22   110.44  3.000
 U7V  H211  C21  C20   111.89  3.000
 U7V  O22   C21  C20   103.88  3.000
 U7V  C25   C21  C20   112.17  3.000
 U7V  C23   O22  C21   110.83  3.000
 U7V  O24   C23  O22   122.23  3.000
 U7V  O24   C23  N19   128.48  3.000
 U7V  O22   C23  N19   109.29  3.000
 U7V  H251  C25  H252  106.92  3.000
 U7V  H251  C25  O26   112.31  3.000
 U7V  H252  C25  O26   112.27  3.000
 U7V  H251  C25  C21   109.30  3.000
 U7V  H252  C25  C21   107.06  3.000
 U7V  O26   C25  C21   108.81  3.000
 U7V  H261  O26  C25   108.22  3.000
 U7V  H012  C01  H013  109.89  3.000
 U7V  H012  C01  H011  109.88  3.000
 U7V  H013  C01  H011  109.87  3.000
 U7V  H012  C01  N02   108.13  3.000
 U7V  H013  C01  N02   109.56  3.000
 U7V  H011  C01  N02   109.48  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
 U7V  CONST_03  N08   C09  C10  C11     0.00   0.0  0
 U7V  CONST_04  N08   C07  C12  C11     0.00   0.0  0
 U7V  CONST_05  C04   C07  C12  C11   180.00   0.0  0
 U7V  CONST_06  C16   C15  C14  C13     0.00   0.0  0
 U7V  CONST_07  C16   C17  C18  C13     0.00   0.0  0
 U7V  CONST_08  C12   C11  C10  C13   180.00   0.0  0
 U7V  CONST_09  N08   C09  C10  C13   180.00   0.0  0
 U7V  CONST_10  C07   C04  N03  N02   180.00   0.0  0
 U7V  CONST_11  N05   C04  N03  N02     0.00   0.0  0
 U7V  CONST_12  C04   N05  N06  N02     0.00   0.0  0
 U7V  CONST_13  C12   C07  C04  N03     0.00   0.0  0
 U7V  CONST_14  N08   C07  C04  N03   180.00   0.0  0
 U7V  CONST_15  N06   N05  C04  N03     0.00   0.0  0
 U7V  CONST_16  N05   N06  N02  N03     0.00   0.0  0
 U7V  CONST_17  C09   N08  C07  C04   180.00   0.0  0
 U7V  CONST_18  N06   N02  N03  C04     0.00   0.0  0
 U7V  CONST_19  C12   C07  C04  N05   180.00   0.0  0
 U7V  CONST_20  N08   C07  C04  N05     0.00   0.0  0
 U7V  CONST_21  C07   C04  N05  N06   180.00   0.0  0
 U7V  CONST_22  C10   C11  C12  C07     0.00   0.0  0
 U7V  CONST_23  C10   C09  N08  C07     0.00   0.0  0
 U7V  CONST_26  C12   C11  C10  C09     0.00   0.0  0
 U7V  CONST_27  C12   C07  N08  C09     0.00   0.0  0
 U7V  CONST_28  C15   C14  C13  C10   180.00   0.0  0
 U7V  CONST_29  C17   C18  C13  C10   180.00   0.0  0
 U7V  CONST_30  C17   C16  C15  C14     0.00   0.0  0
 U7V  CONST_31  C17   C18  C13  C14     0.00   0.0  0
 U7V  CONST_32  C18   C17  C16  C15     0.00   0.0  0
 U7V  CONST_33  C18   C13  C14  C15     0.00   0.0  0
 U7V  CONST_34  N19   C16  C15  C14   180.00   0.0  0
 U7V  CONST_35  N19   C16  C17  C18   180.00   0.0  0
 U7V  CONST_36  C04   N03  N02  C01   180.00   0.0  0
 U7V  CONST_37  N05   N06  N02  C01   180.00   0.0  0
 U7V  CONST_38  F27   C14  C13  C10     0.00   0.0  0
 U7V  CONST_39  F27   C14  C15  C16   180.00   0.0  0
 U7V  CONST_40  F27   C14  C13  C18   180.00   0.0  0
 U7V  CONST_41  H091  C09  C10  C11   180.00   0.0  0
 U7V  CONST_42  H151  C15  C14  C13   180.00   0.0  0
 U7V  CONST_43  H171  C17  C18  C13   180.00   0.0  0
 U7V  CONST_44  H111  C11  C10  C13     0.00   0.0  0
 U7V  CONST_45  H121  C12  C07  C04     0.00   0.0  0
 U7V  CONST_46  H181  C18  C13  C10     0.00   0.0  0
 U7V  Var_01    C20   N19  C16  C15   -11.82  30.0  3
 U7V  Var_02    C21   C20  N19  C16  -172.52  30.0  1
 U7V  Var_03    O22   C23  N19  C16  -177.76  30.0  1
 U7V  Var_04    H011  C01  N02  N03   -59.46  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 U7V  chir_01  C21  C25  O22  C20  positiv

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
 U7V  plan-1  N02   0.020
 U7V  plan-1  N03   0.020
 U7V  plan-1  C04   0.020
 U7V  plan-1  N05   0.020
 U7V  plan-1  N06   0.020
 U7V  plan-1  C07   0.020
 U7V  plan-1  C01   0.020
 U7V  plan-2  C16   0.020
 U7V  plan-2  N19   0.020
 U7V  plan-2  C20   0.020
 U7V  plan-2  C23   0.020
 U7V  plan-3  C11   0.020
 U7V  plan-3  C13   0.020
 U7V  plan-3  C04   0.020
 U7V  plan-3  C07   0.020
 U7V  plan-3  N08   0.020
 U7V  plan-3  C09   0.020
 U7V  plan-3  C10   0.020
 U7V  plan-3  C12   0.020
 U7V  plan-3  H111  0.020
 U7V  plan-3  H091  0.020
 U7V  plan-3  H121  0.020
 U7V  plan-4  C13   0.020
 U7V  plan-4  C10   0.020
 U7V  plan-4  C14   0.020
 U7V  plan-4  C15   0.020
 U7V  plan-4  C16   0.020
 U7V  plan-4  C17   0.020
 U7V  plan-4  C18   0.020
 U7V  plan-4  N19   0.020
 U7V  plan-4  F27   0.020
 U7V  plan-4  H151  0.020
 U7V  plan-4  H171  0.020
 U7V  plan-4  H181  0.020
 U7V  plan-5  N19   0.020
 U7V  plan-5  O22   0.020
 U7V  plan-5  C23   0.020
 U7V  plan-5  O24   0.020

