# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 03:39:32 2020
#   Inital geometry file: a 102 line input string
#   Ligand name: (2R)-N-[3-(3,5-dimethylphenyl)-1H-pyrazol-5-yl]-1,4-dioxane-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(C)cc(c1)c2cc([nH]n2)NC(=O)[C@H]3COCCO3
#
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
 TTJ  TTJ  (2R)-N-[3-(3,5-dimethylphenyl)-1H-pyrazol-5-yl]-1,4-dioxane-2-carboxamide  ligand  41  22  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_TTJ
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
 TTJ  CAD  C  CH2   0  -0.180  -4.5414  -0.4611   1.0833
 TTJ  OAC  O  O2    0  -0.482  -5.9330  -0.6603   1.0906
 TTJ  CAT  C  CH2   0  -0.205  -6.6117   0.5023   0.6555
 TTJ  CAB  C  CH2   0  -0.213  -6.1489   0.8974  -0.7305
 TTJ  OAA  O  O2    0  -0.487  -4.7448   1.0863  -0.7546
 TTJ  CAS  C  CH1   0  -0.098  -4.0733  -0.0634  -0.3201
 TTJ  CAQ  C  C     0   0.505  -2.5874   0.2498  -0.3008
 TTJ  OAR  O  O     0  -0.433  -2.1510   1.3725  -0.1770
 TTJ  NAP  N  NH1   0  -0.746  -1.8073  -0.8600  -0.3839
 TTJ  CAN  C  CR5   0   0.649  -0.4289  -0.8686  -0.2995
 TTJ  CAO  C  CR15  0  -0.549   0.5192   0.1247  -0.1840
 TTJ  NAM  N  NR15  0  -0.500   0.2400  -2.0365  -0.3257
 TTJ  NAL  N  N     0  -0.301   1.5575  -1.8786  -0.2369
 TTJ  CAK  C  CR5   0   0.270   1.7471  -0.5739  -0.1488
 TTJ  CAJ  C  CR6   0   0.107   3.0972  -0.0131  -0.0299
 TTJ  CAE  C  CR16  0  -0.373   4.2113  -0.8498   0.0188
 TTJ  CAF  C  CR6   0   0.139   5.4945  -0.3302   0.1423
 TTJ  CAU  C  CH3   0  -0.723   6.6872  -1.2425   0.1679
 TTJ  CAG  C  CR16  0  -0.362   5.6539   1.0509   0.2204
 TTJ  CAH  C  CR6   0   0.143   4.5606   1.9112   0.1687
 TTJ  CAV  C  CH3   0  -0.724   4.7567   3.3989   0.2249
 TTJ  CAI  C  CR16  0  -0.415   3.2875   1.3657   0.0452
 TTJ  H1   H  HCH2  0   0.222  -4.2549   0.3254   1.7969
 TTJ  H2   H  HCH2  0   0.254  -4.0713  -1.3942   1.3968
 TTJ  H3   H  HCH2  0   0.246  -7.6790   0.2780   0.6468
 TTJ  H4   H  HCH2  0   0.215  -6.4425   1.3296   1.3581
 TTJ  H5   H  HCH2  0   0.217  -6.4425   0.1273  -1.4566
 TTJ  H6   H  HCH2  0   0.252  -6.6080   1.8396  -1.0314
 TTJ  H7   H  HCH1  0   0.256  -4.2674  -0.9050  -1.0042
 TTJ  H8   H  HNH1  0   0.428  -2.2596  -1.7471  -0.5533
 TTJ  H9   H  HCR5  0   0.274   0.3569   1.1851  -0.1375
 TTJ  H10  H  HNR5  0   0.424  -0.1478  -2.9643  -0.4000
 TTJ  H11  H  HCR6  0   0.240   4.0759  -1.9233  -0.0321
 TTJ  H12  H  HCH3  0   0.248   7.0708  -1.4102  -0.8408
 TTJ  H13  H  HCH3  0   0.243   7.5023  -0.8218   0.7561
 TTJ  H14  H  HCH3  0   0.243   6.4365  -2.2173   0.5855
 TTJ  H15  H  HCR6  0   0.239   6.6510   1.4650   0.3304
 TTJ  H16  H  HCH3  0   0.248   5.0588   3.7898  -0.7489
 TTJ  H17  H  HCH3  0   0.243   3.8404   3.9137   0.5118
 TTJ  H18  H  HCH3  0   0.244   5.5359   3.6728   0.9362
 TTJ  H19  H  HCR6  0   0.238   2.4350   2.0340   0.0137

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
 TTJ  CAV  CAH  single    1.502  0.020  1.502
 TTJ  CAH  CAG  aromatic  1.392  0.020  1.392
 TTJ  CAH  CAI  aromatic  1.391  0.020  1.391
 TTJ  CAG  CAF  aromatic  1.392  0.020  1.392
 TTJ  CAI  CAJ  aromatic  1.394  0.020  1.394
 TTJ  CAF  CAU  single    1.502  0.020  1.502
 TTJ  CAF  CAE  aromatic  1.390  0.020  1.390
 TTJ  CAJ  CAK  single    1.467  0.020  1.467
 TTJ  CAJ  CAE  aromatic  1.394  0.020  1.394
 TTJ  NAL  CAK  aromatic  1.321  0.020  1.321
 TTJ  NAL  NAM  aromatic  1.330  0.020  1.330
 TTJ  CAK  CAO  aromatic  1.413  0.020  1.413
 TTJ  NAM  CAN  aromatic  1.346  0.020  1.346
 TTJ  CAO  CAN  aromatic  1.378  0.020  1.378
 TTJ  CAN  NAP  single    1.381  0.020  1.381
 TTJ  NAP  CAQ  single    1.359  0.020  1.359
 TTJ  CAQ  OAR  double    1.211  0.020  1.211
 TTJ  CAQ  CAS  single    1.519  0.020  1.519
 TTJ  CAS  CAD  single    1.532  0.020  1.532
 TTJ  CAS  OAA  single    1.401  0.020  1.401
 TTJ  CAD  OAC  single    1.406  0.020  1.406
 TTJ  OAA  CAB  single    1.417  0.020  1.417
 TTJ  OAC  CAT  single    1.415  0.020  1.415
 TTJ  CAB  CAT  single    1.514  0.020  1.514
 TTJ  CAD  H1   single    0.970  0.020  1.090
 TTJ  CAD  H2   single    0.970  0.020  1.090
 TTJ  CAT  H3   single    0.970  0.020  1.090
 TTJ  CAT  H4   single    0.970  0.020  1.090
 TTJ  CAB  H5   single    0.970  0.020  1.090
 TTJ  CAB  H6   single    0.970  0.020  1.090
 TTJ  CAS  H7   single    0.970  0.020  1.090
 TTJ  NAP  H8   single    0.860  0.020  1.020
 TTJ  CAO  H9   single    0.930  0.020  1.080
 TTJ  NAM  H10  single    0.860  0.020  1.020
 TTJ  CAE  H11  single    0.930  0.020  1.080
 TTJ  CAU  H12  single    0.970  0.020  1.090
 TTJ  CAU  H13  single    0.970  0.020  1.090
 TTJ  CAU  H14  single    0.970  0.020  1.090
 TTJ  CAG  H15  single    0.930  0.020  1.080
 TTJ  CAV  H16  single    0.970  0.020  1.090
 TTJ  CAV  H17  single    0.970  0.020  1.090
 TTJ  CAV  H18  single    0.970  0.020  1.090
 TTJ  CAI  H19  single    0.930  0.020  1.080

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
 TTJ  H2   CAD  H1   108.23  3.000
 TTJ  H2   CAD  CAS  110.71  3.000
 TTJ  H1   CAD  CAS  109.22  3.000
 TTJ  H2   CAD  OAC  107.69  3.000
 TTJ  H1   CAD  OAC  110.84  3.000
 TTJ  CAS  CAD  OAC  110.13  3.000
 TTJ  CAT  OAC  CAD  110.90  3.000
 TTJ  H4   CAT  H3   108.10  3.000
 TTJ  H4   CAT  CAB  109.99  3.000
 TTJ  H3   CAT  CAB  110.22  3.000
 TTJ  H4   CAT  OAC  110.38  3.000
 TTJ  H3   CAT  OAC  107.63  3.000
 TTJ  CAB  CAT  OAC  110.46  3.000
 TTJ  H6   CAB  H5   108.11  3.000
 TTJ  H6   CAB  OAA  107.30  3.000
 TTJ  H5   CAB  OAA  110.31  3.000
 TTJ  H6   CAB  CAT  110.46  3.000
 TTJ  H5   CAB  CAT  109.91  3.000
 TTJ  OAA  CAB  CAT  110.69  3.000
 TTJ  CAS  OAA  CAB  111.13  3.000
 TTJ  H7   CAS  CAQ  109.74  3.000
 TTJ  H7   CAS  OAA  110.49  3.000
 TTJ  CAQ  CAS  OAA  107.68  3.000
 TTJ  H7   CAS  CAD  108.46  3.000
 TTJ  OAA  CAS  CAD  110.53  3.000
 TTJ  CAQ  CAS  CAD  109.93  3.000
 TTJ  NAP  CAQ  OAR  123.82  3.000
 TTJ  OAR  CAQ  CAS  123.03  3.000
 TTJ  NAP  CAQ  CAS  113.10  3.000
 TTJ  H8   NAP  CAN  116.85  3.000
 TTJ  H8   NAP  CAQ  118.06  3.000
 TTJ  CAN  NAP  CAQ  125.05  3.000
 TTJ  NAM  CAN  CAO  106.57  3.000
 TTJ  CAO  CAN  NAP  133.42  3.000
 TTJ  NAM  CAN  NAP  120.01  3.000
 TTJ  H9   CAO  CAK  128.20  3.000
 TTJ  H9   CAO  CAN  127.70  3.000
 TTJ  CAK  CAO  CAN  104.10  3.000
 TTJ  H10  NAM  NAL  119.68  3.000
 TTJ  H10  NAM  CAN  127.50  3.000
 TTJ  NAL  NAM  CAN  112.82  3.000
 TTJ  CAK  NAL  NAM  105.30  3.000
 TTJ  CAJ  CAK  NAL  121.00  3.000
 TTJ  NAL  CAK  CAO  111.21  3.000
 TTJ  CAJ  CAK  CAO  127.79  3.000
 TTJ  CAI  CAJ  CAE  118.86  3.000
 TTJ  CAE  CAJ  CAK  120.60  3.000
 TTJ  CAI  CAJ  CAK  120.55  3.000
 TTJ  H11  CAE  CAF  119.34  3.000
 TTJ  H11  CAE  CAJ  119.55  3.000
 TTJ  CAF  CAE  CAJ  121.10  3.000
 TTJ  CAG  CAF  CAU  120.71  3.000
 TTJ  CAU  CAF  CAE  120.51  3.000
 TTJ  CAG  CAF  CAE  118.78  3.000
 TTJ  H14  CAU  H13  108.10  3.000
 TTJ  H14  CAU  H12  107.31  3.000
 TTJ  H13  CAU  H12  107.16  3.000
 TTJ  H14  CAU  CAF  111.55  3.000
 TTJ  H13  CAU  CAF  111.64  3.000
 TTJ  H12  CAU  CAF  110.88  3.000
 TTJ  H15  CAG  CAH  119.30  3.000
 TTJ  H15  CAG  CAF  119.30  3.000
 TTJ  CAH  CAG  CAF  121.40  3.000
 TTJ  CAI  CAH  CAV  120.76  3.000
 TTJ  CAI  CAH  CAG  118.67  3.000
 TTJ  CAV  CAH  CAG  120.56  3.000
 TTJ  H18  CAV  H17  108.10  3.000
 TTJ  H18  CAV  H16  107.11  3.000
 TTJ  H17  CAV  H16  107.36  3.000
 TTJ  H18  CAV  CAH  111.51  3.000
 TTJ  H17  CAV  CAH  111.61  3.000
 TTJ  H16  CAV  CAH  110.94  3.000
 TTJ  H19  CAI  CAH  118.74  3.000
 TTJ  H19  CAI  CAJ  120.07  3.000
 TTJ  CAH  CAI  CAJ  121.19  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
 TTJ  CONST_01  CAK  NAL  NAM  CAN    0.00   0.0  0
 TTJ  CONST_02  CAJ  CAK  CAO  CAN  180.00   0.0  0
 TTJ  CONST_03  NAL  CAK  CAO  CAN    0.00   0.0  0
 TTJ  CONST_04  CAI  CAJ  CAK  CAO    0.00   0.0  0
 TTJ  CONST_05  CAE  CAJ  CAK  CAO  180.00   0.0  0
 TTJ  CONST_06  NAM  NAL  CAK  CAO    0.00   0.0  0
 TTJ  CONST_07  NAL  NAM  CAN  CAO    0.00   0.0  0
 TTJ  CONST_08  CAJ  CAK  NAL  NAM  180.00   0.0  0
 TTJ  CONST_09  CAK  CAO  CAN  NAM    0.00   0.0  0
 TTJ  CONST_10  CAI  CAJ  CAK  NAL  180.00   0.0  0
 TTJ  CONST_11  CAE  CAJ  CAK  NAL    0.00   0.0  0
 TTJ  CONST_12  CAH  CAI  CAJ  CAK  180.00   0.0  0
 TTJ  CONST_13  CAF  CAE  CAJ  CAK  180.00   0.0  0
 TTJ  CONST_14  CAG  CAH  CAI  CAJ    0.00   0.0  0
 TTJ  CONST_15  CAG  CAF  CAE  CAJ    0.00   0.0  0
 TTJ  CONST_16  CAH  CAG  CAF  CAE    0.00   0.0  0
 TTJ  CONST_17  CAH  CAI  CAJ  CAE    0.00   0.0  0
 TTJ  CONST_18  CAI  CAH  CAG  CAF    0.00   0.0  0
 TTJ  CONST_19  CAI  CAJ  CAE  CAF    0.00   0.0  0
 TTJ  CONST_20  NAL  NAM  CAN  NAP  180.00   0.0  0
 TTJ  CONST_21  CAK  CAO  CAN  NAP  180.00   0.0  0
 TTJ  CONST_22  CAV  CAH  CAI  CAJ  180.00   0.0  0
 TTJ  CONST_23  CAU  CAF  CAE  CAJ  180.00   0.0  0
 TTJ  CONST_24  CAV  CAH  CAG  CAF  180.00   0.0  0
 TTJ  CONST_25  CAH  CAG  CAF  CAU  180.00   0.0  0
 TTJ  CONST_26  H10  NAM  CAN  CAO  180.00   0.0  0
 TTJ  CONST_27  H9   CAO  CAN  NAM  180.00   0.0  0
 TTJ  CONST_28  H19  CAI  CAJ  CAK    0.00   0.0  0
 TTJ  CONST_29  H11  CAE  CAJ  CAK    0.00   0.0  0
 TTJ  CONST_30  H15  CAG  CAF  CAE  180.00   0.0  0
 TTJ  CONST_31  CAN  NAP  CAQ  CAS  180.00   0.0  0
 TTJ  CONST_32  NAM  CAN  NAP  CAQ  180.00   0.0  0
 TTJ  CONST_33  CAO  CAN  NAP  CAQ    0.00   0.0  0
 TTJ  CONST_34  H8   NAP  CAN  CAO  180.00   0.0  0
 TTJ  CONST_35  CAN  NAP  CAQ  OAR    0.00   0.0  0
 TTJ  Var_01    CAB  CAT  OAC  CAD   57.59  30.0  1
 TTJ  Var_02    OAA  CAB  CAT  OAC  -56.47  30.0  1
 TTJ  Var_03    CAS  CAD  OAC  CAT  -57.50  30.0  1
 TTJ  Var_04    H12  CAU  CAF  CAE   90.28  30.0  2
 TTJ  Var_05    H16  CAV  CAH  CAG   79.64  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
 TTJ  chir_01  CAS  CAQ  CAD  OAA  negativ

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
 TTJ  plan-1  NAP  0.020
 TTJ  plan-1  CAN  0.020
 TTJ  plan-1  CAO  0.020
 TTJ  plan-1  NAM  0.020
 TTJ  plan-1  NAL  0.020
 TTJ  plan-1  CAK  0.020
 TTJ  plan-1  CAJ  0.020
 TTJ  plan-1  H9   0.020
 TTJ  plan-1  H10  0.020
 TTJ  plan-2  CAK  0.020
 TTJ  plan-2  CAJ  0.020
 TTJ  plan-2  CAE  0.020
 TTJ  plan-2  CAF  0.020
 TTJ  plan-2  CAU  0.020
 TTJ  plan-2  CAG  0.020
 TTJ  plan-2  CAH  0.020
 TTJ  plan-2  CAV  0.020
 TTJ  plan-2  CAI  0.020
 TTJ  plan-2  H11  0.020
 TTJ  plan-2  H15  0.020
 TTJ  plan-2  H19  0.020
 TTJ  plan-3  CAS  0.020
 TTJ  plan-3  CAQ  0.020
 TTJ  plan-3  OAR  0.020
 TTJ  plan-3  NAP  0.020
 TTJ  plan-3  CAN  0.020
 TTJ  plan-3  H8   0.020

