# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 02:55:29 2020
#   Inital geometry file: a 123 line input string
#   Ligand name: (2E)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-oxo-1,4-dihydroquinazolin-2-yl)prop-2-enamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H](Cc1ccccc1)NC(=O)/C=C/C2=NC(=O)c3ccccc3N2
#
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
 M95  M95  (2E)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-oxo-1,4-dihydroquinazolin-2-yl)prop-2-enamide  ligand  45  26  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_M95
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
 M95  CAK  C  CR16  0  -0.297   4.7862   1.1475  -1.2005
 M95  CAG  C  CR16  0  -0.241   4.3284   2.3263  -1.7714
 M95  CAF  C  CR16  0  -0.274   3.3930   3.1065  -1.1030
 M95  CAH  C  CR16  0  -0.239   2.9251   2.6996   0.1391
 M95  CAL  C  CR16  0  -0.310   3.3908   1.5212   0.7075
 M95  CAU  C  CR6   0   0.144   4.3255   0.7289   0.0459
 M95  CAP  C  CH2   0  -0.514   4.7860  -0.5730   0.6347
 M95  CAZ  C  CH1   0  -0.116   3.9655  -1.7631   0.1091
 M95  CAO  C  CH2   0  -0.154   4.4442  -3.0890   0.6766
 M95  OAC  O  OH1   0  -0.673   4.2677  -3.0770   2.0742
 M95  NAR  N  NH1   0  -0.649   2.5592  -1.5698   0.3873
 M95  CAT  C  C     0   0.591   1.6453  -1.2258  -0.5344
 M95  OAA  O  O     0  -0.482   1.8677  -1.1584  -1.7344
 M95  CAD  C  C1    0  -0.347   0.3038  -0.9313   0.0412
 M95  CAE  C  C1    0  -0.314  -0.7162  -0.5951  -0.7431
 M95  CAV  C  CR6   0   0.547  -2.0462  -0.2809  -0.2141
 M95  NAQ  N  NR16  0  -0.739  -2.9852  -0.0106  -1.1361
 M95  CAX  C  CR66  0   0.422  -4.2722   0.3041  -0.7728
 M95  CAM  C  CR16  0  -0.321  -5.2479   0.5861  -1.7307
 M95  CAI  C  CR16  0  -0.244  -6.5233   0.8965  -1.3103
 M95  CAJ  C  CR16  0  -0.253  -6.8404   0.9314   0.0512
 M95  CAN  C  CR16  0  -0.286  -5.8709   0.6518   0.9906
 M95  CAY  C  CR66  0  -0.154  -4.5713   0.3326   0.5902
 M95  CAW  C  CR6   0   0.448  -3.5092   0.0236   1.5608
 M95  OAB  O  O     0  -0.457  -3.7153   0.0275   2.7652
 M95  NAS  N  N     0  -0.505  -2.2637  -0.2718   1.0665
 M95  H1   H  HCR6  0   0.243   5.5129   0.5416  -1.7298
 M95  H2   H  HCR6  0   0.250   4.7023   2.6360  -2.7390
 M95  H3   H  HCR6  0   0.251   3.0342   4.0267  -1.5461
 M95  H4   H  HCR6  0   0.250   2.1982   3.3016   0.6694
 M95  H5   H  HCR6  0   0.243   3.0240   1.2173   1.6809
 M95  H6   H  HCH2  0   0.252   5.8359  -0.7502   0.3876
 M95  H7   H  HCH2  0   0.254   4.7172  -0.5371   1.7241
 M95  H8   H  HCH1  0   0.272   4.0803  -1.8194  -0.9742
 M95  H9   H  HCH2  0   0.218   3.8768  -3.8993   0.2034
 M95  H10  H  HCH2  0   0.208   5.4969  -3.2230   0.3980
 M95  H11  H  HOH1  0   0.461   4.5136  -3.9392   2.4203
 M95  H12  H  HNH1  0   0.401   2.2777  -1.5931   1.3554
 M95  H13  H  H     0   0.287   0.1690  -0.9839   1.1156
 M95  H14  H  H     0   0.292  -0.5824  -0.5448  -1.8182
 M95  H15  H  HNR6  0   0.438  -2.7472  -0.0474  -2.1173
 M95  H16  H  HCR6  0   0.285  -5.0008   0.5592  -2.7844
 M95  H17  H  HCR6  0   0.275  -7.2854   1.1156  -2.0462
 M95  H18  H  HCR6  0   0.268  -7.8455   1.1789   0.3639
 M95  H19  H  HCR6  0   0.269  -6.1064   0.6781   2.0460

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
 M95  OAB  CAW  double    1.222  0.020  1.222
 M95  CAN  CAJ  aromatic  1.379  0.020  1.379
 M95  CAN  CAY  aromatic  1.397  0.020  1.397
 M95  CAJ  CAI  aromatic  1.398  0.020  1.398
 M95  CAW  CAY  single    1.472  0.020  1.472
 M95  CAW  NAS  single    1.372  0.020  1.372
 M95  CAY  CAX  aromatic  1.396  0.020  1.396
 M95  CAI  CAM  aromatic  1.378  0.020  1.378
 M95  NAS  CAV  double    1.299  0.020  1.299
 M95  CAX  CAM  aromatic  1.396  0.020  1.396
 M95  CAX  NAQ  single    1.374  0.020  1.374
 M95  CAV  NAQ  single    1.343  0.020  1.343
 M95  CAV  CAE  single    1.465  0.020  1.465
 M95  CAE  CAD  double    1.330  0.020  1.330
 M95  CAD  CAT  single    1.489  0.020  1.489
 M95  OAA  CAT  double    1.222  0.020  1.222
 M95  CAT  NAR  single    1.343  0.020  1.343
 M95  CAH  CAF  aromatic  1.388  0.020  1.388
 M95  CAH  CAL  aromatic  1.389  0.020  1.389
 M95  CAF  CAG  aromatic  1.389  0.020  1.389
 M95  CAL  CAU  aromatic  1.392  0.020  1.392
 M95  NAR  CAZ  single    1.447  0.020  1.447
 M95  CAG  CAK  aromatic  1.387  0.020  1.387
 M95  CAU  CAK  aromatic  1.393  0.020  1.393
 M95  CAU  CAP  single    1.501  0.020  1.501
 M95  CAZ  CAP  single    1.538  0.020  1.538
 M95  CAZ  CAO  single    1.520  0.020  1.520
 M95  OAC  CAO  single    1.409  0.020  1.409
 M95  CAK  H1   single    0.930  0.020  1.080
 M95  CAG  H2   single    0.930  0.020  1.080
 M95  CAF  H3   single    0.930  0.020  1.080
 M95  CAH  H4   single    0.930  0.020  1.080
 M95  CAL  H5   single    0.930  0.020  1.080
 M95  CAP  H6   single    0.970  0.020  1.090
 M95  CAP  H7   single    0.970  0.020  1.090
 M95  CAZ  H8   single    0.970  0.020  1.090
 M95  CAO  H9   single    0.970  0.020  1.090
 M95  CAO  H10  single    0.970  0.020  1.090
 M95  OAC  H11  single    0.850  0.020  0.980
 M95  NAR  H12  single    0.860  0.020  1.020
 M95  CAD  H13  single    0.930  0.020  1.080
 M95  CAE  H14  single    0.930  0.020  1.080
 M95  NAQ  H15  single    0.860  0.020  1.020
 M95  CAM  H16  single    0.930  0.020  1.080
 M95  CAI  H17  single    0.930  0.020  1.080
 M95  CAJ  H18  single    0.930  0.020  1.080
 M95  CAN  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
 M95  H1   CAK  CAU  119.38  3.000
 M95  H1   CAK  CAG  119.68  3.000
 M95  CAU  CAK  CAG  120.95  3.000
 M95  H2   CAG  CAF  120.12  3.000
 M95  H2   CAG  CAK  119.79  3.000
 M95  CAF  CAG  CAK  120.09  3.000
 M95  H3   CAF  CAH  120.25  3.000
 M95  H3   CAF  CAG  120.24  3.000
 M95  CAH  CAF  CAG  119.52  3.000
 M95  H4   CAH  CAL  119.77  3.000
 M95  H4   CAH  CAF  120.10  3.000
 M95  CAL  CAH  CAF  120.13  3.000
 M95  H5   CAL  CAU  119.63  3.000
 M95  H5   CAL  CAH  119.48  3.000
 M95  CAU  CAL  CAH  120.89  3.000
 M95  CAP  CAU  CAL  120.87  3.000
 M95  CAP  CAU  CAK  120.66  3.000
 M95  CAL  CAU  CAK  118.43  3.000
 M95  H7   CAP  H6   106.94  3.000
 M95  H7   CAP  CAZ  109.43  3.000
 M95  H6   CAP  CAZ  108.04  3.000
 M95  H7   CAP  CAU  110.08  3.000
 M95  H6   CAP  CAU  110.28  3.000
 M95  CAZ  CAP  CAU  111.92  3.000
 M95  H8   CAZ  NAR  107.47  3.000
 M95  H8   CAZ  CAO  107.02  3.000
 M95  NAR  CAZ  CAO  110.55  3.000
 M95  H8   CAZ  CAP  108.85  3.000
 M95  CAO  CAZ  CAP  112.30  3.000
 M95  NAR  CAZ  CAP  110.46  3.000
 M95  H10  CAO  H9   107.25  3.000
 M95  H10  CAO  OAC  111.91  3.000
 M95  H9   CAO  OAC  111.69  3.000
 M95  H10  CAO  CAZ  108.30  3.000
 M95  H9   CAO  CAZ  108.70  3.000
 M95  OAC  CAO  CAZ  108.88  3.000
 M95  H11  OAC  CAO  108.51  3.000
 M95  H12  NAR  CAT  118.36  3.000
 M95  H12  NAR  CAZ  116.92  3.000
 M95  CAT  NAR  CAZ  124.32  3.000
 M95  CAD  CAT  OAA  122.17  3.000
 M95  OAA  CAT  NAR  124.35  3.000
 M95  CAD  CAT  NAR  113.48  3.000
 M95  H13  CAD  CAE  120.09  3.000
 M95  H13  CAD  CAT  119.04  3.000
 M95  CAE  CAD  CAT  120.87  3.000
 M95  H14  CAE  CAV  117.39  3.000
 M95  H14  CAE  CAD  120.11  3.000
 M95  CAV  CAE  CAD  122.51  3.000
 M95  NAS  CAV  NAQ  123.92  3.000
 M95  NAQ  CAV  CAE  115.45  3.000
 M95  NAS  CAV  CAE  120.62  3.000
 M95  H15  NAQ  CAX  119.07  3.000
 M95  H15  NAQ  CAV  119.63  3.000
 M95  CAX  NAQ  CAV  121.29  3.000
 M95  CAY  CAX  CAM  121.08  3.000
 M95  CAM  CAX  NAQ  121.30  3.000
 M95  CAY  CAX  NAQ  117.62  3.000
 M95  H16  CAM  CAI  120.90  3.000
 M95  H16  CAM  CAX  120.22  3.000
 M95  CAI  CAM  CAX  118.87  3.000
 M95  H17  CAI  CAJ  119.83  3.000
 M95  H17  CAI  CAM  119.34  3.000
 M95  CAJ  CAI  CAM  120.83  3.000
 M95  H18  CAJ  CAN  120.20  3.000
 M95  H18  CAJ  CAI  119.87  3.000
 M95  CAN  CAJ  CAI  119.92  3.000
 M95  H19  CAN  CAY  119.19  3.000
 M95  H19  CAN  CAJ  120.45  3.000
 M95  CAY  CAN  CAJ  120.35  3.000
 M95  CAW  CAY  CAN  122.03  3.000
 M95  CAW  CAY  CAX  119.03  3.000
 M95  CAN  CAY  CAX  118.94  3.000
 M95  NAS  CAW  OAB  120.58  3.000
 M95  NAS  CAW  CAY  117.56  3.000
 M95  OAB  CAW  CAY  121.85  3.000
 M95  CAW  NAS  CAV  120.57  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
 M95  CONST_01  CAH  CAF  CAG  CAK     0.00   0.0  0
 M95  CONST_02  CAH  CAL  CAU  CAK     0.00   0.0  0
 M95  CONST_03  CAL  CAH  CAF  CAG     0.00   0.0  0
 M95  CONST_04  CAL  CAU  CAK  CAG     0.00   0.0  0
 M95  CONST_05  CAU  CAL  CAH  CAF     0.00   0.0  0
 M95  CONST_06  CAU  CAK  CAG  CAF     0.00   0.0  0
 M95  CONST_07  CAJ  CAN  CAY  CAX     0.00   0.0  0
 M95  CONST_08  CAJ  CAI  CAM  CAX     0.00   0.0  0
 M95  CONST_09  CAN  CAJ  CAI  CAM     0.00   0.0  0
 M95  CONST_10  CAN  CAY  CAX  CAM     0.00   0.0  0
 M95  CONST_11  CAY  CAN  CAJ  CAI     0.00   0.0  0
 M95  CONST_12  CAY  CAX  CAM  CAI     0.00   0.0  0
 M95  CONST_13  CAW  NAS  CAV  NAQ     0.00   0.0  0
 M95  CONST_14  NAS  CAV  NAQ  CAX     0.00   0.0  0
 M95  CONST_15  CAP  CAU  CAK  CAG   180.00   0.0  0
 M95  CONST_16  CAP  CAU  CAL  CAH   180.00   0.0  0
 M95  CONST_17  CAW  NAS  CAV  CAE   180.00   0.0  0
 M95  CONST_18  CAX  NAQ  CAV  CAE   180.00   0.0  0
 M95  CONST_19  H3   CAF  CAG  CAK   180.00   0.0  0
 M95  CONST_20  H5   CAL  CAU  CAK   180.00   0.0  0
 M95  CONST_21  H4   CAH  CAF  CAG   180.00   0.0  0
 M95  CONST_22  H1   CAK  CAG  CAF   180.00   0.0  0
 M95  CONST_23  H2   CAG  CAF  CAH   180.00   0.0  0
 M95  CONST_24  H16  CAM  CAX  NAQ     0.00   0.0  0
 M95  CONST_25  H19  CAN  CAY  CAX   180.00   0.0  0
 M95  CONST_26  H17  CAI  CAM  CAX   180.00   0.0  0
 M95  CONST_27  H18  CAJ  CAI  CAM   180.00   0.0  0
 M95  CONST_28  H15  NAQ  CAV  NAS   180.00   0.0  0
 M95  CONST_29  CAD  CAT  NAR  CAZ   180.00   0.0  0
 M95  CONST_30  OAA  CAT  NAR  CAZ     0.00   0.0  0
 M95  CONST_31  H12  NAR  CAT  OAA   180.00   0.0  0
 M95  Var_01    CAZ  CAP  CAU  CAK   -83.73  30.0  2
 M95  Var_02    NAS  CAV  CAE  CAD     2.63  30.0  2
 M95  Var_03    CAV  CAE  CAD  CAT  -179.18   0.0  2
 M95  Var_04    CAE  CAD  CAT  NAR  -178.98  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
 M95  chir_01  CAZ  NAR  CAP  CAO  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
 M95  plan-1  CAK  0.020
 M95  plan-1  CAG  0.020
 M95  plan-1  CAF  0.020
 M95  plan-1  CAH  0.020
 M95  plan-1  CAL  0.020
 M95  plan-1  CAU  0.020
 M95  plan-1  CAP  0.020
 M95  plan-1  H1   0.020
 M95  plan-1  H2   0.020
 M95  plan-1  H3   0.020
 M95  plan-1  H4   0.020
 M95  plan-1  H5   0.020
 M95  plan-2  CAE  0.020
 M95  plan-2  CAV  0.020
 M95  plan-2  NAQ  0.020
 M95  plan-2  CAX  0.020
 M95  plan-2  CAM  0.020
 M95  plan-2  CAI  0.020
 M95  plan-2  CAJ  0.020
 M95  plan-2  CAN  0.020
 M95  plan-2  CAY  0.020
 M95  plan-2  CAW  0.020
 M95  plan-2  OAB  0.020
 M95  plan-2  NAS  0.020
 M95  plan-2  H15  0.020
 M95  plan-2  H16  0.020
 M95  plan-2  H17  0.020
 M95  plan-2  H18  0.020
 M95  plan-2  H19  0.020
 M95  plan-3  CAZ  0.020
 M95  plan-3  NAR  0.020
 M95  plan-3  CAT  0.020
 M95  plan-3  OAA  0.020
 M95  plan-3  CAD  0.020
 M95  plan-3  H12  0.020
 M95  plan-4  CAT  0.020
 M95  plan-4  CAD  0.020
 M95  plan-4  CAE  0.020
 M95  plan-4  CAV  0.020
 M95  plan-4  H13  0.020
 M95  plan-4  H14  0.020

