# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 22:51:38 2022
#   Inital geometry file: a 125 line input string
#   Ligand name: 2-{4-[4-hydroxy-3-(1-methylethyl)phenoxy]-3,5-dimethylphenyl}-1,2,4-triazine-3,5(2H,4H)-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1cc(Oc2c(C)cc(cc2C)N3N=CC(=O)NC3=O)ccc1O
#
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
 PFA  PFA  2-{4-[4-hydroxy-3-(1-methylethyl)phenoxy]-3,5-dimethylphenyl}-1,2,4-triazine-3,5(2H,4H)-dione  ligand  48  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 PERFECT
;

data_comp_PFA
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
 PFA  O9    O  O     0  -0.449  -1.9395   0.2432  -3.7402
 PFA  C14   C  CR6   0   0.731  -0.9213   0.2098  -4.3889
 PFA  N6    N  NR16  0  -0.715  -0.8876   0.4136  -5.7462
 PFA  C10   C  CR6   0   0.519   0.2356   0.4159  -6.5367
 PFA  O8    O  O     0  -0.424   0.1998   0.6050  -7.7318
 PFA  N5    N  NR6   0  -0.488   0.3188  -0.0356  -3.8311
 PFA  N3    N  N     0  -0.138   1.4662  -0.0373  -4.5118
 PFA  C17   C  CR16  0  -0.206   1.4581   0.1699  -5.7709
 PFA  C4    C  CR6   0   0.379   0.4278  -0.2472  -2.4242
 PFA  C5    C  CR16  0  -0.341   1.0277   0.7242  -1.6429
 PFA  C6    C  CR6   0   0.061   1.1763   0.5306  -0.2744
 PFA  C7    C  CH3   0  -0.729   1.8305   1.5690   0.5861
 PFA  C3    C  CR16  0  -0.340  -0.0352  -1.4270  -1.8688
 PFA  C2    C  CR6   0   0.039   0.0876  -1.6493  -0.5025
 PFA  C19   C  CH3   0  -0.718  -0.4080  -2.9174   0.1247
 PFA  C1    C  CR6   0   0.241   0.6989  -0.6618   0.2681
 PFA  O20   O  O2    0  -0.511   0.8799  -0.9052   1.6029
 PFA  C21   C  CR6   0   0.373   0.0116  -0.3428   2.5025
 PFA  C31   C  CR16  0  -0.336  -1.2043   0.2190   2.1491
 PFA  C22   C  CR16  0  -0.386   0.3994  -0.3695   3.8346
 PFA  C24   C  CR6   0   0.071  -0.4008   0.1577   4.8404
 PFA  C25   C  CH1   0  -0.317   0.0778   0.1420   6.2762
 PFA  C8    C  CH3   0  -0.648   0.5207  -1.2504   6.7229
 PFA  C9    C  CH3   0  -0.639   1.2012   1.1630   6.4721
 PFA  C26   C  CR6   0   0.290  -1.6225   0.7370   4.4764
 PFA  C29   C  CR16  0  -0.372  -2.0117   0.7567   3.1425
 PFA  O27   O  OH1   0  -0.636  -2.3961   1.2696   5.4526
 PFA  HN6   H  HNR6  0   0.440  -1.7810   0.5940  -6.1908
 PFA  H17C  H  HCR6  0   0.311   2.4093   0.1593  -6.2850
 PFA  HC5   H  HCR6  0   0.268   1.3891   1.6374  -2.0994
 PFA  HC71  H  HCH3  0   0.253   2.5630   1.1299   1.2630
 PFA  HC72  H  HCH3  0   0.256   2.3371   2.3132  -0.0257
 PFA  HC73  H  HCH3  0   0.253   1.0986   2.0948   1.2022
 PFA  HC3   H  HCR6  0   0.269  -0.4920  -2.1825  -2.4959
 PFA  H191  H  HCH3  0   0.254   0.3993  -3.4710   0.6050
 PFA  H192  H  HCH3  0   0.249  -1.1625  -2.7210   0.8882
 PFA  H193  H  HCH3  0   0.252  -0.8588  -3.5651  -0.6247
 PFA  H31C  H  HCR6  0   0.277  -1.5392   0.2517   1.1204
 PFA  H22C  H  HCR6  0   0.257   1.3559  -0.8106   4.0901
 PFA  H25C  H  HCH1  0   0.247  -0.7526   0.4383   6.9189
 PFA  HC81  H  HCH3  0   0.232   0.8019  -1.2365   7.7769
 PFA  HC82  H  HCH3  0   0.232  -0.2786  -1.9817   6.5987
 PFA  HC83  H  HCH3  0   0.219   1.3872  -1.6023   6.1609
 PFA  HC91  H  HCH3  0   0.219   2.0813   0.8966   5.8828
 PFA  HC92  H  HCH3  0   0.231   0.8876   2.1634   6.1713
 PFA  HC93  H  HCH3  0   0.229   1.5047   1.2070   7.5194
 PFA  H29C  H  HCR6  0   0.271  -2.9618   1.1981   2.8619
 PFA  H27O  H  HOH1  0   0.473  -3.2053   1.6301   5.0746

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
 PFA  O9   C14   double    1.208  0.020  1.208
 PFA  C14  N6    single    1.373  0.020  1.373
 PFA  C14  N5    single    1.382  0.020  1.382
 PFA  N6   C10   single    1.373  0.020  1.373
 PFA  N6   HN6   single    0.860  0.020  1.020
 PFA  C10  O8    double    1.211  0.020  1.211
 PFA  C10  C17   single    1.463  0.020  1.463
 PFA  N5   N3    single    1.334  0.020  1.334
 PFA  N5   C4    single    1.427  0.020  1.427
 PFA  N3   C17   double    1.276  0.020  1.276
 PFA  C17  H17C  single    0.930  0.020  1.080
 PFA  C4   C5    aromatic  1.384  0.020  1.384
 PFA  C4   C3    aromatic  1.384  0.020  1.384
 PFA  C5   C6    aromatic  1.390  0.020  1.390
 PFA  C5   HC5   single    0.930  0.020  1.080
 PFA  C6   C7    single    1.499  0.020  1.499
 PFA  C6   C1    aromatic  1.394  0.020  1.394
 PFA  C7   HC71  single    0.970  0.020  1.090
 PFA  C7   HC72  single    0.970  0.020  1.090
 PFA  C7   HC73  single    0.970  0.020  1.090
 PFA  C3   C2    aromatic  1.390  0.020  1.390
 PFA  C3   HC3   single    0.930  0.020  1.080
 PFA  C2   C19   single    1.499  0.020  1.499
 PFA  C2   C1    aromatic  1.394  0.020  1.394
 PFA  C19  H191  single    0.970  0.020  1.090
 PFA  C19  H192  single    0.970  0.020  1.090
 PFA  C19  H193  single    0.970  0.020  1.090
 PFA  C1   O20   single    1.369  0.020  1.369
 PFA  O20  C21   single    1.371  0.020  1.371
 PFA  C21  C31   aromatic  1.385  0.020  1.385
 PFA  C21  C22   aromatic  1.388  0.020  1.388
 PFA  C31  C29   aromatic  1.388  0.020  1.388
 PFA  C31  H31C  single    0.930  0.020  1.080
 PFA  C22  C24   aromatic  1.389  0.020  1.389
 PFA  C22  H22C  single    0.930  0.020  1.080
 PFA  C24  C25   single    1.514  0.020  1.514
 PFA  C24  C26   aromatic  1.400  0.020  1.400
 PFA  C25  C8    single    1.528  0.020  1.528
 PFA  C25  C9    single    1.531  0.020  1.531
 PFA  C25  H25C  single    0.970  0.020  1.090
 PFA  C8   HC81  single    0.970  0.020  1.090
 PFA  C8   HC82  single    0.970  0.020  1.090
 PFA  C8   HC83  single    0.970  0.020  1.090
 PFA  C9   HC91  single    0.970  0.020  1.090
 PFA  C9   HC92  single    0.970  0.020  1.090
 PFA  C9   HC93  single    0.970  0.020  1.090
 PFA  C26  C29   aromatic  1.390  0.020  1.390
 PFA  C26  O27   single    1.355  0.020  1.355
 PFA  C29  H29C  single    0.930  0.020  1.080
 PFA  O27  H27O  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
 PFA  N5    C14  N6    113.79  3.000
 PFA  N5    C14  O9    123.01  3.000
 PFA  N6    C14  O9    123.20  3.000
 PFA  HN6   N6   C10   117.89  3.000
 PFA  HN6   N6   C14   115.99  3.000
 PFA  C10   N6   C14   126.11  3.000
 PFA  C17   C10  O8    124.58  3.000
 PFA  C17   C10  N6    112.44  3.000
 PFA  O8    C10  N6    122.98  3.000
 PFA  C4    N5   N3    115.92  3.000
 PFA  C4    N5   C14   119.53  3.000
 PFA  N3    N5   C14   124.49  3.000
 PFA  C17   N3   N5    119.85  3.000
 PFA  H17C  C17  N3    117.51  3.000
 PFA  H17C  C17  C10   119.20  3.000
 PFA  N3    C17  C10   123.30  3.000
 PFA  C3    C4   C5    121.13  3.000
 PFA  C3    C4   N5    119.78  3.000
 PFA  C5    C4   N5    119.06  3.000
 PFA  HC5   C5   C6    119.78  3.000
 PFA  HC5   C5   C4    119.92  3.000
 PFA  C6    C5   C4    120.30  3.000
 PFA  C1    C6   C7    121.24  3.000
 PFA  C1    C6   C5    117.74  3.000
 PFA  C7    C6   C5    121.02  3.000
 PFA  HC73  C7   HC72  107.46  3.000
 PFA  HC73  C7   HC71  107.10  3.000
 PFA  HC72  C7   HC71  108.16  3.000
 PFA  HC73  C7   C6    111.41  3.000
 PFA  HC72  C7   C6    110.74  3.000
 PFA  HC71  C7   C6    111.76  3.000
 PFA  HC3   C3   C2    119.67  3.000
 PFA  HC3   C3   C4    120.23  3.000
 PFA  C2    C3   C4    120.10  3.000
 PFA  C1    C2   C19   120.87  3.000
 PFA  C1    C2   C3    117.97  3.000
 PFA  C19   C2   C3    121.16  3.000
 PFA  H193  C19  H192  107.61  3.000
 PFA  H193  C19  H191  107.93  3.000
 PFA  H192  C19  H191  107.16  3.000
 PFA  H193  C19  C2    110.63  3.000
 PFA  H192  C19  C2    111.66  3.000
 PFA  H191  C19  C2    111.66  3.000
 PFA  O20   C1   C2    118.11  3.000
 PFA  O20   C1   C6    119.09  3.000
 PFA  C2    C1   C6    122.75  3.000
 PFA  C21   O20  C1    118.89  3.000
 PFA  C22   C21  C31   119.87  3.000
 PFA  C22   C21  O20   116.43  3.000
 PFA  C31   C21  O20   123.70  3.000
 PFA  H31C  C31  C29   119.23  3.000
 PFA  H31C  C31  C21   121.76  3.000
 PFA  C29   C31  C21   119.01  3.000
 PFA  H22C  C22  C24   119.48  3.000
 PFA  H22C  C22  C21   118.73  3.000
 PFA  C24   C22  C21   121.79  3.000
 PFA  C26   C24  C25   121.79  3.000
 PFA  C26   C24  C22   118.12  3.000
 PFA  C25   C24  C22   120.05  3.000
 PFA  H25C  C25  C9    107.58  3.000
 PFA  H25C  C25  C8    107.21  3.000
 PFA  C9    C25  C8    110.96  3.000
 PFA  H25C  C25  C24   108.38  3.000
 PFA  C9    C25  C24   110.28  3.000
 PFA  C8    C25  C24   112.24  3.000
 PFA  HC83  C8   HC82  107.89  3.000
 PFA  HC83  C8   HC81  107.28  3.000
 PFA  HC82  C8   HC81  107.92  3.000
 PFA  HC83  C8   C25   111.93  3.000
 PFA  HC82  C8   C25   111.43  3.000
 PFA  HC81  C8   C25   110.21  3.000
 PFA  HC93  C9   HC92  107.91  3.000
 PFA  HC93  C9   HC91  107.67  3.000
 PFA  HC92  C9   HC91  107.85  3.000
 PFA  HC93  C9   C25   110.73  3.000
 PFA  HC92  C9   C25   111.44  3.000
 PFA  HC91  C9   C25   111.08  3.000
 PFA  O27   C26  C29   121.75  3.000
 PFA  O27   C26  C24   118.27  3.000
 PFA  C29   C26  C24   119.98  3.000
 PFA  H29C  C29  C26   119.96  3.000
 PFA  H29C  C29  C31   118.82  3.000
 PFA  C26   C29  C31   121.22  3.000
 PFA  H27O  O27  C26   110.13  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
 PFA  CONST_01  C1    C6   C5   C4      0.00   0.0  0
 PFA  CONST_02  C1    C2   C3   C4      0.00   0.0  0
 PFA  CONST_03  C2    C3   C4   C5      0.00   0.0  0
 PFA  CONST_04  C2    C1   C6   C5      0.00   0.0  0
 PFA  CONST_05  C3    C4   C5   C6      0.00   0.0  0
 PFA  CONST_06  C3    C2   C1   C6      0.00   0.0  0
 PFA  CONST_07  C26   C29  C31  C21     0.00   0.0  0
 PFA  CONST_08  C26   C24  C22  C21     0.00   0.0  0
 PFA  CONST_09  C24   C22  C21  C31     0.00   0.0  0
 PFA  CONST_10  C24   C26  C29  C31     0.00   0.0  0
 PFA  CONST_11  C29   C31  C21  C22     0.00   0.0  0
 PFA  CONST_12  C29   C26  C24  C22     0.00   0.0  0
 PFA  CONST_13  C6    C5   C4   N5    180.00   0.0  0
 PFA  CONST_14  C2    C3   C4   N5    180.00   0.0  0
 PFA  CONST_15  N3    N5   C14  N6      0.00   0.0  0
 PFA  CONST_16  C4    N5   C14  N6    180.00   0.0  0
 PFA  CONST_17  N5    C14  N6   C10     0.00   0.0  0
 PFA  CONST_18  C7    C6   C5   C4    180.00   0.0  0
 PFA  CONST_19  C19   C2   C3   C4    180.00   0.0  0
 PFA  CONST_20  O20   C1   C6   C5    180.00   0.0  0
 PFA  CONST_21  C19   C2   C1   C6    180.00   0.0  0
 PFA  CONST_22  C2    C1   C6   C7    180.00   0.0  0
 PFA  CONST_23  O20   C1   C2   C3    180.00   0.0  0
 PFA  CONST_24  C29   C31  C21  O20   180.00   0.0  0
 PFA  CONST_25  C24   C22  C21  O20   180.00   0.0  0
 PFA  CONST_26  C25   C24  C22  C21   180.00   0.0  0
 PFA  CONST_27  O27   C26  C29  C31   180.00   0.0  0
 PFA  CONST_28  O27   C26  C24  C22   180.00   0.0  0
 PFA  CONST_29  C29   C26  C24  C25   180.00   0.0  0
 PFA  CONST_30  C10   N6   C14  O9    180.00   0.0  0
 PFA  CONST_31  N3    N5   C14  O9    180.00   0.0  0
 PFA  CONST_32  C4    N5   C14  O9      0.00   0.0  0
 PFA  CONST_33  HC5   C5   C4   N5      0.00   0.0  0
 PFA  CONST_34  HC3   C3   C4   N5      0.00   0.0  0
 PFA  CONST_35  H29C  C29  C31  C21   180.00   0.0  0
 PFA  CONST_36  H22C  C22  C21  C31   180.00   0.0  0
 PFA  CONST_37  H31C  C31  C21  C22   180.00   0.0  0
 PFA  CONST_38  HN6   N6   C14  N5    180.00   0.0  0
 PFA  Var_01    C5    C4   N5   C14  -109.43  30.0  2
 PFA  Var_02    C31   C21  O20  C1     14.54  30.0  2
 PFA  Var_03    C8    C25  C24  C22   -52.25  30.0  2
 PFA  Var_04    HC71  C7   C6   C5   -133.56  30.0  2
 PFA  Var_05    H191  C19  C2   C3    119.27  30.0  2
 PFA  Var_06    HC81  C8   C25  C24  -176.63  30.0  3
 PFA  Var_07    HC91  C9   C25  C24   -64.33  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
 PFA  plan-1  O9    0.020
 PFA  plan-1  C14   0.020
 PFA  plan-1  N6    0.020
 PFA  plan-1  C10   0.020
 PFA  plan-1  O8    0.020
 PFA  plan-1  N5    0.020
 PFA  plan-1  N3    0.020
 PFA  plan-1  C17   0.020
 PFA  plan-1  C4    0.020
 PFA  plan-1  HN6   0.020
 PFA  plan-1  H17C  0.020
 PFA  plan-2  N5    0.020
 PFA  plan-2  C4    0.020
 PFA  plan-2  C5    0.020
 PFA  plan-2  C6    0.020
 PFA  plan-2  C7    0.020
 PFA  plan-2  C3    0.020
 PFA  plan-2  C2    0.020
 PFA  plan-2  C19   0.020
 PFA  plan-2  C1    0.020
 PFA  plan-2  O20   0.020
 PFA  plan-2  HC5   0.020
 PFA  plan-2  HC3   0.020
 PFA  plan-3  O20   0.020
 PFA  plan-3  C21   0.020
 PFA  plan-3  C31   0.020
 PFA  plan-3  C22   0.020
 PFA  plan-3  C24   0.020
 PFA  plan-3  C25   0.020
 PFA  plan-3  C26   0.020
 PFA  plan-3  C29   0.020
 PFA  plan-3  O27   0.020
 PFA  plan-3  H31C  0.020
 PFA  plan-3  H22C  0.020
 PFA  plan-3  H29C  0.020

