# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 20:26:55 2020
#   Inital geometry file: a 86 line input string
#   Ligand name: 7-fluoranyl-4-[[(3~{R})-pyrrolidin-3-yl]methoxy]-2~{H}-phthalazin-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc2C(=NNC(=O)c2c1)OC[C@@H]3CCNC3
#
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
 7U3  7U3  7-fluoranyl-4-[[(3~{R})-pyrrolidin-3-yl]methoxy]-2~{H}-phthalazin-1-one  ligand  33  19  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7U3
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
 7U3  CAG  C  CH2   0  -0.474  -4.8788  -0.5785   0.5621
 7U3  CAF  C  CH2   0  -0.315  -5.7900   0.3188  -0.3107
 7U3  NAK  N  NH1   0  -0.585  -5.0513   1.5435  -0.6098
 7U3  CAH  C  CH2   0  -0.304  -3.6534   1.1429  -0.5894
 7U3  CAS  C  CH1   0  -0.297  -3.5198   0.1452   0.5706
 7U3  CAI  C  CH2   0  -0.163  -2.3649  -0.8181   0.4421
 7U3  OAM  O  O2    0  -0.472  -1.1612  -0.0494   0.3976
 7U3  CAO  C  CR6   0   0.479  -0.0096  -0.6825   0.2115
 7U3  NAJ  N  N     0  -0.280   0.0286  -1.9578   0.1219
 7U3  NAL  N  NR16  0  -0.516   1.2292  -2.5407  -0.0705
 7U3  CAP  C  CR6   0   0.523   2.4397  -1.9455  -0.1857
 7U3  OAA  O  O     0  -0.477   3.4674  -2.5876  -0.3599
 7U3  CAR  C  CR66  0  -0.034   2.3904  -0.4810  -0.0835
 7U3  CAQ  C  CR66  0   0.011   1.1641   0.1583   0.1174
 7U3  CAD  C  CR16  0  -0.272   1.1192   1.5530   0.2130
 7U3  CAC  C  CR16  0  -0.391   2.2796   2.2879   0.1080
 7U3  CAN  C  CR6   0   0.565   3.4847   1.6236  -0.0931
 7U3  FAB  F  F     0  -0.302   4.6010   2.3506  -0.1974
 7U3  CAE  C  CR16  0  -0.451   3.5670   0.2562  -0.1905
 7U3  H1   H  HCH2  0   0.243  -5.2683  -0.7019   1.5725
 7U3  H2   H  HCH2  0   0.234  -4.7929  -1.5791   0.1310
 7U3  H3   H  HCH2  0   0.223  -6.0295  -0.1942  -1.2456
 7U3  H4   H  HCH2  0   0.236  -6.7371   0.5579   0.1724
 7U3  H5   H  HNH1  0   0.344  -5.2015   2.2040   0.1438
 7U3  H7   H  HCH2  0   0.216  -3.4049   0.6488  -1.5365
 7U3  H8   H  HCH2  0   0.244  -3.0006   2.0107  -0.4936
 7U3  H9   H  HCH1  0   0.247  -3.4171   0.7079   1.5042
 7U3  H10  H  HCH2  0   0.244  -2.3305  -1.5150   1.2847
 7U3  H11  H  HCH2  0   0.227  -2.4592  -1.4113  -0.4739
 7U3  H12  H  HNR6  0   0.423   1.1879  -3.5480  -0.1294
 7U3  H13  H  HCR6  0   0.281   0.1800   2.0642   0.3703
 7U3  H14  H  HCR6  0   0.299   2.2591   3.3672   0.1781
 7U3  H15  H  HCR6  0   0.294   4.5179  -0.2348  -0.3488

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
 7U3  OAA  CAP  double    1.224  0.020  1.224
 7U3  NAL  CAP  single    1.354  0.020  1.354
 7U3  NAL  NAJ  single    1.348  0.020  1.348
 7U3  CAP  CAR  single    1.469  0.020  1.469
 7U3  NAJ  CAO  double    1.279  0.020  1.279
 7U3  CAR  CAE  aromatic  1.393  0.020  1.393
 7U3  CAR  CAQ  aromatic  1.397  0.020  1.397
 7U3  CAE  CAN  aromatic  1.373  0.020  1.373
 7U3  CAO  CAQ  single    1.447  0.020  1.447
 7U3  CAO  OAM  single    1.327  0.020  1.327
 7U3  CAQ  CAD  aromatic  1.399  0.020  1.399
 7U3  CAN  FAB  single    1.336  0.020  1.336
 7U3  CAN  CAC  aromatic  1.391  0.020  1.391
 7U3  CAI  OAM  single    1.429  0.020  1.429
 7U3  CAI  CAS  single    1.509  0.020  1.509
 7U3  CAD  CAC  aromatic  1.378  0.020  1.378
 7U3  CAS  CAH  single    1.536  0.020  1.536
 7U3  CAS  CAG  single    1.540  0.020  1.540
 7U3  CAH  NAK  single    1.454  0.020  1.454
 7U3  CAG  CAF  single    1.548  0.020  1.548
 7U3  NAK  CAF  single    1.461  0.020  1.461
 7U3  CAG  H1   single    0.970  0.020  1.090
 7U3  CAG  H2   single    0.970  0.020  1.090
 7U3  CAF  H3   single    0.970  0.020  1.090
 7U3  CAF  H4   single    0.970  0.020  1.090
 7U3  NAK  H5   single    0.890  0.020  1.040
 7U3  CAH  H7   single    0.970  0.020  1.090
 7U3  CAH  H8   single    0.970  0.020  1.090
 7U3  CAS  H9   single    0.970  0.020  1.090
 7U3  CAI  H10  single    0.970  0.020  1.090
 7U3  CAI  H11  single    0.970  0.020  1.090
 7U3  NAL  H12  single    0.860  0.020  1.020
 7U3  CAD  H13  single    0.930  0.020  1.080
 7U3  CAC  H14  single    0.930  0.020  1.080
 7U3  CAE  H15  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
 7U3  H2   CAG  H1   106.86  3.000
 7U3  H2   CAG  CAS  111.29  3.000
 7U3  H1   CAG  CAS  111.32  3.000
 7U3  H2   CAG  CAF  110.76  3.000
 7U3  H1   CAG  CAF  112.21  3.000
 7U3  CAS  CAG  CAF  104.49  3.000
 7U3  H4   CAF  H3   106.96  3.000
 7U3  H4   CAF  NAK  110.26  3.000
 7U3  H3   CAF  NAK  109.21  3.000
 7U3  H4   CAF  CAG  112.87  3.000
 7U3  H3   CAF  CAG  109.83  3.000
 7U3  NAK  CAF  CAG  107.68  3.000
 7U3  H5   NAK  CAH  108.16  3.000
 7U3  H5   NAK  CAF  108.61  3.000
 7U3  CAH  NAK  CAF  104.61  3.000
 7U3  H8   CAH  H7   107.39  3.000
 7U3  H8   CAH  CAS  113.49  3.000
 7U3  H7   CAH  CAS  109.87  3.000
 7U3  H8   CAH  NAK  110.95  3.000
 7U3  H7   CAH  NAK  109.25  3.000
 7U3  CAS  CAH  NAK  105.85  3.000
 7U3  H9   CAS  CAI  109.20  3.000
 7U3  H9   CAS  CAH  108.56  3.000
 7U3  CAI  CAS  CAH  114.64  3.000
 7U3  H9   CAS  CAG  109.21  3.000
 7U3  CAH  CAS  CAG  102.97  3.000
 7U3  CAI  CAS  CAG  112.02  3.000
 7U3  H11  CAI  H10  107.56  3.000
 7U3  H11  CAI  OAM  109.74  3.000
 7U3  H10  CAI  OAM  109.89  3.000
 7U3  H11  CAI  CAS  110.55  3.000
 7U3  H10  CAI  CAS  111.41  3.000
 7U3  OAM  CAI  CAS  107.69  3.000
 7U3  CAO  OAM  CAI  118.60  3.000
 7U3  CAQ  CAO  NAJ  123.41  3.000
 7U3  CAQ  CAO  OAM  115.83  3.000
 7U3  NAJ  CAO  OAM  120.76  3.000
 7U3  NAL  NAJ  CAO  117.88  3.000
 7U3  H12  NAL  CAP  118.04  3.000
 7U3  H12  NAL  NAJ  113.78  3.000
 7U3  CAP  NAL  NAJ  128.19  3.000
 7U3  CAR  CAP  OAA  124.12  3.000
 7U3  CAR  CAP  NAL  113.72  3.000
 7U3  OAA  CAP  NAL  122.15  3.000
 7U3  CAE  CAR  CAQ  120.68  3.000
 7U3  CAQ  CAR  CAP  119.71  3.000
 7U3  CAE  CAR  CAP  119.61  3.000
 7U3  CAD  CAQ  CAR  119.62  3.000
 7U3  CAD  CAQ  CAO  123.29  3.000
 7U3  CAR  CAQ  CAO  117.09  3.000
 7U3  H13  CAD  CAC  119.40  3.000
 7U3  H13  CAD  CAQ  120.63  3.000
 7U3  CAC  CAD  CAQ  119.97  3.000
 7U3  H14  CAC  CAN  120.16  3.000
 7U3  H14  CAC  CAD  120.74  3.000
 7U3  CAN  CAC  CAD  119.09  3.000
 7U3  CAE  CAN  FAB  119.09  3.000
 7U3  FAB  CAN  CAC  118.38  3.000
 7U3  CAE  CAN  CAC  122.53  3.000
 7U3  H15  CAE  CAN  120.99  3.000
 7U3  H15  CAE  CAR  120.91  3.000
 7U3  CAN  CAE  CAR  118.10  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
 7U3  CONST_01  CAC  CAN  CAE  CAR    0.00   0.0  0
 7U3  CONST_02  CAC  CAD  CAQ  CAR    0.00   0.0  0
 7U3  CONST_03  CAN  CAE  CAR  CAQ    0.00   0.0  0
 7U3  CONST_04  CAN  CAC  CAD  CAQ    0.00   0.0  0
 7U3  CONST_05  CAE  CAR  CAQ  CAD    0.00   0.0  0
 7U3  CONST_06  CAE  CAN  CAC  CAD    0.00   0.0  0
 7U3  CONST_07  CAR  CAP  NAL  NAJ    0.00   0.0  0
 7U3  CONST_08  FAB  CAN  CAE  CAR  180.00   0.0  0
 7U3  CONST_09  FAB  CAN  CAC  CAD  180.00   0.0  0
 7U3  CONST_10  OAA  CAP  NAL  NAJ  180.00   0.0  0
 7U3  CONST_11  H13  CAD  CAQ  CAO    0.00   0.0  0
 7U3  CONST_12  H15  CAE  CAR  CAP    0.00   0.0  0
 7U3  CONST_13  H14  CAC  CAD  CAQ  180.00   0.0  0
 7U3  CONST_14  H12  NAL  CAP  CAR  180.00   0.0  0
 7U3  Var_01    CAH  NAK  CAF  CAG   28.56  30.0  1
 7U3  Var_02    CAS  CAH  NAK  CAF  -38.94  30.0  1
 7U3  Var_03    CAS  CAG  CAF  NAK   -7.31  30.0  1
 7U3  Var_04    NAJ  CAO  OAM  CAI   -2.48  30.0  2
 7U3  Var_05    H10  CAI  OAM  CAO   62.12  30.0  1

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
 7U3  chir_01  CAS  CAI  CAH  CAG  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
 7U3  plan-1  OAM  0.020
 7U3  plan-1  CAO  0.020
 7U3  plan-1  NAJ  0.020
 7U3  plan-1  NAL  0.020
 7U3  plan-1  CAP  0.020
 7U3  plan-1  OAA  0.020
 7U3  plan-1  CAR  0.020
 7U3  plan-1  CAQ  0.020
 7U3  plan-1  CAD  0.020
 7U3  plan-1  CAC  0.020
 7U3  plan-1  CAN  0.020
 7U3  plan-1  FAB  0.020
 7U3  plan-1  CAE  0.020
 7U3  plan-1  H12  0.020
 7U3  plan-1  H13  0.020
 7U3  plan-1  H14  0.020
 7U3  plan-1  H15  0.020

