# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 06:34:27 2020
#   Inital geometry file: a 100 line input string
#   Ligand name: 2-morpholin-4-yl-8-phenyl-4H-chromen-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1C=C(Oc2c1cccc2c3ccccc3)N4CCOCC4
#
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
 LY2  LY2  2-morpholin-4-yl-8-phenyl-4H-chromen-4-one  ligand  40  23  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LY2
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
 LY2  N14   N  NT    0  -0.524   0.0541   0.1339   2.3422
 LY2  C15   C  CH2   0  -0.326  -0.3252   0.2788   3.7383
 LY2  C19   C  CH2   0  -0.338   1.4645   0.4208   2.0954
 LY2  C11   C  CR6   0   0.701  -0.8608   0.0552   1.3651
 LY2  C16   C  CH2   0  -0.184   0.6255  -0.5164   4.6164
 LY2  O17   O  O2    0  -0.478   1.9690  -0.1613   4.3921
 LY2  C18   C  CH2   0  -0.189   2.3237  -0.3885   3.0487
 LY2  C1    C  CR16  0  -0.235  -2.4714  -0.2391  -3.3233
 LY2  C2    C  CR16  0  -0.318  -3.1374  -0.2488  -2.1149
 LY2  C6    C  CR16  0  -0.305  -1.0815  -0.1482  -3.3517
 LY2  C3    C  CR66  0  -0.123  -2.4231  -0.1623  -0.9198
 LY2  C4    C  CR66  0   0.337  -1.0398  -0.0754  -0.9767
 LY2  C9    C  CR6   0   0.451  -3.0967  -0.1373   0.3955
 LY2  C5    C  CR6   0  -0.011  -0.3350  -0.0736  -2.1838
 LY2  O12   O  O     0  -0.476  -0.3002   0.0381   0.1532
 LY2  C20   C  CR6   0   0.083   1.1398   0.0339  -2.2252
 LY2  C25   C  CR16  0  -0.294   1.7386   1.0489  -2.9693
 LY2  C24   C  CR16  0  -0.241   3.1214   1.1559  -3.0338
 LY2  C21   C  CR16  0  -0.292   1.9531  -0.8786  -1.5525
 LY2  C22   C  CR16  0  -0.242   3.3344  -0.7711  -1.6170
 LY2  C23   C  CR16  0  -0.261   3.9228   0.2480  -2.3558
 LY2  C10   C  CR16  0  -0.622  -2.2263  -0.0133   1.5162
 LY2  O13   O  OC    0  -0.482  -4.3232  -0.2105   0.4802
 LY2  H151  H  HCH2  0   0.256  -0.3088   1.3383   4.0154
 LY2  H152  H  HCH2  0   0.278  -1.3319  -0.0937   3.9077
 LY2  H191  H  HCH2  0   0.283   1.7432   0.1688   1.0764
 LY2  H192  H  HCH2  0   0.255   1.6468   1.4919   2.2365
 LY2  H161  H  HCH2  0   0.253   0.3989  -0.3160   5.6639
 LY2  H162  H  HCH2  0   0.215   0.4729  -1.5892   4.4349
 LY2  H181  H  HCH2  0   0.252   3.3676  -0.0975   2.9265
 LY2  H182  H  HCH2  0   0.214   2.2365  -1.4553   2.8004
 LY2  HC1   H  HCR6  0   0.265  -3.0240  -0.3062  -4.2505
 LY2  HC2   H  HCR6  0   0.267  -4.2162  -0.3183  -2.0795
 LY2  HC6   H  HCR6  0   0.267  -0.5636  -0.1487  -4.3026
 LY2  H25   H  HCR6  0   0.257   1.1190   1.7689  -3.4899
 LY2  H24   H  HCR6  0   0.260   3.5716   1.9538  -3.6099
 LY2  H21   H  HCR6  0   0.258   1.5070  -1.6893  -0.9900
 LY2  H22   H  HCR6  0   0.260   3.9517  -1.4884  -1.0919
 LY2  H23   H  HCR6  0   0.259   5.0008   0.3323  -2.4043
 LY2  H10   H  HCR6  0   0.273  -2.6682   0.0235   2.4996

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
 LY2  N14  C15   single    1.454  0.020  1.454
 LY2  N14  C19   single    1.460  0.020  1.460
 LY2  N14  C11   single    1.341  0.020  1.341
 LY2  C15  C16   single    1.519  0.020  1.519
 LY2  C15  H151  single    0.970  0.020  1.090
 LY2  C15  H152  single    0.970  0.020  1.090
 LY2  C19  C18   single    1.517  0.020  1.517
 LY2  C19  H191  single    0.970  0.020  1.090
 LY2  C19  H192  single    0.970  0.020  1.090
 LY2  C11  O12   aromatic  1.335  0.020  1.335
 LY2  C11  C10   aromatic  1.376  0.020  1.376
 LY2  C16  O17   single    1.408  0.020  1.408
 LY2  C16  H161  single    0.970  0.020  1.090
 LY2  C16  H162  single    0.970  0.020  1.090
 LY2  O17  C18   single    1.408  0.020  1.408
 LY2  C18  H181  single    0.970  0.020  1.090
 LY2  C18  H182  single    0.970  0.020  1.090
 LY2  C1   C2    aromatic  1.380  0.020  1.380
 LY2  C1   C6    aromatic  1.393  0.020  1.393
 LY2  C1   HC1   single    0.930  0.020  1.080
 LY2  C2   C3    aromatic  1.395  0.020  1.395
 LY2  C2   HC2   single    0.930  0.020  1.080
 LY2  C6   C5    aromatic  1.388  0.020  1.388
 LY2  C6   HC6   single    0.930  0.020  1.080
 LY2  C3   C4    aromatic  1.387  0.020  1.387
 LY2  C3   C9    aromatic  1.478  0.020  1.478
 LY2  C4   C5    aromatic  1.398  0.020  1.398
 LY2  C4   O12   aromatic  1.355  0.020  1.355
 LY2  C9   C10   aromatic  1.424  0.020  1.424
 LY2  C9   O13   double    1.232  0.020  1.232
 LY2  C5   C20   single    1.479  0.020  1.479
 LY2  C20  C25   aromatic  1.394  0.020  1.394
 LY2  C20  C21   aromatic  1.395  0.020  1.395
 LY2  C25  C24   aromatic  1.388  0.020  1.388
 LY2  C25  H25   single    0.930  0.020  1.080
 LY2  C24  C23   aromatic  1.388  0.020  1.388
 LY2  C24  H24   single    0.930  0.020  1.080
 LY2  C21  C22   aromatic  1.387  0.020  1.387
 LY2  C21  H21   single    0.930  0.020  1.080
 LY2  C22  C23   aromatic  1.389  0.020  1.389
 LY2  C22  H22   single    0.930  0.020  1.080
 LY2  C23  H23   single    0.930  0.020  1.080
 LY2  C10  H10   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
 LY2  C11   N14  C19   123.18  3.000
 LY2  C11   N14  C15   121.84  3.000
 LY2  C19   N14  C15   113.25  3.000
 LY2  H152  C15  H151  107.81  3.000
 LY2  H152  C15  C16   108.07  3.000
 LY2  H151  C15  C16   110.54  3.000
 LY2  H152  C15  N14   110.93  3.000
 LY2  H151  C15  N14   109.60  3.000
 LY2  C16   C15  N14   109.86  3.000
 LY2  H192  C19  H191  107.76  3.000
 LY2  H192  C19  C18   110.26  3.000
 LY2  H191  C19  C18   108.69  3.000
 LY2  H192  C19  N14   109.33  3.000
 LY2  H191  C19  N14   111.15  3.000
 LY2  C18   C19  N14   109.63  3.000
 LY2  C10   C11  O12   121.05  3.000
 LY2  C10   C11  N14   126.88  3.000
 LY2  O12   C11  N14   112.07  3.000
 LY2  H162  C16  H161  108.02  3.000
 LY2  H162  C16  O17   110.65  3.000
 LY2  H161  C16  O17   107.77  3.000
 LY2  H162  C16  C15   109.19  3.000
 LY2  H161  C16  C15   109.21  3.000
 LY2  O17   C16  C15   111.91  3.000
 LY2  C18   O17  C16   110.60  3.000
 LY2  H182  C18  H181  108.04  3.000
 LY2  H182  C18  O17   110.63  3.000
 LY2  H181  C18  O17   107.76  3.000
 LY2  H182  C18  C19   109.33  3.000
 LY2  H181  C18  C19   109.23  3.000
 LY2  O17   C18  C19   111.77  3.000
 LY2  HC1   C1   C6    119.76  3.000
 LY2  HC1   C1   C2    120.25  3.000
 LY2  C6    C1   C2    119.99  3.000
 LY2  HC2   C2   C3    119.12  3.000
 LY2  HC2   C2   C1    120.70  3.000
 LY2  C3    C2   C1    120.18  3.000
 LY2  HC6   C6   C5    118.80  3.000
 LY2  HC6   C6   C1    119.67  3.000
 LY2  C5    C6   C1    121.53  3.000
 LY2  C9    C3   C4    119.34  3.000
 LY2  C9    C3   C2    122.01  3.000
 LY2  C4    C3   C2    118.64  3.000
 LY2  O12   C4   C5    116.41  3.000
 LY2  O12   C4   C3    121.02  3.000
 LY2  C5    C4   C3    122.57  3.000
 LY2  O13   C9   C10   124.03  3.000
 LY2  O13   C9   C3    120.94  3.000
 LY2  C10   C9   C3    115.03  3.000
 LY2  C20   C5   C4    121.80  3.000
 LY2  C20   C5   C6    121.10  3.000
 LY2  C4    C5   C6    117.09  3.000
 LY2  C4    O12  C11   121.91  3.000
 LY2  C21   C20  C25   118.90  3.000
 LY2  C21   C20  C5    121.34  3.000
 LY2  C25   C20  C5    119.75  3.000
 LY2  H25   C25  C24   119.74  3.000
 LY2  H25   C25  C20   119.66  3.000
 LY2  C24   C25  C20   120.59  3.000
 LY2  H24   C24  C23   120.14  3.000
 LY2  H24   C24  C25   119.73  3.000
 LY2  C23   C24  C25   120.13  3.000
 LY2  H21   C21  C22   119.50  3.000
 LY2  H21   C21  C20   119.99  3.000
 LY2  C22   C21  C20   120.49  3.000
 LY2  H22   C22  C23   120.17  3.000
 LY2  H22   C22  C21   119.61  3.000
 LY2  C23   C22  C21   120.22  3.000
 LY2  H23   C23  C22   120.18  3.000
 LY2  H23   C23  C24   120.15  3.000
 LY2  C22   C23  C24   119.67  3.000
 LY2  H10   C10  C9    118.02  3.000
 LY2  H10   C10  C11   120.34  3.000
 LY2  C9    C10  C11   121.64  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
 LY2  CONST_01  C3   C4   O12  C11    0.00   0.0  0
 LY2  CONST_02  C5   C4   O12  C11  180.00   0.0  0
 LY2  CONST_03  C3   C9   C10  C11    0.00   0.0  0
 LY2  CONST_04  C4   C3   C2   C1     0.00   0.0  0
 LY2  CONST_05  C9   C3   C2   C1   180.00   0.0  0
 LY2  CONST_06  C4   C5   C6   C1     0.00   0.0  0
 LY2  CONST_07  C20  C5   C6   C1   180.00   0.0  0
 LY2  CONST_08  C5   C6   C1   C2     0.00   0.0  0
 LY2  CONST_09  C5   C4   C3   C2     0.00   0.0  0
 LY2  CONST_10  O12  C4   C3   C2   180.00   0.0  0
 LY2  CONST_11  C10  C9   C3   C2   180.00   0.0  0
 LY2  CONST_12  C3   C2   C1   C6     0.00   0.0  0
 LY2  CONST_13  C3   C4   C5   C6     0.00   0.0  0
 LY2  CONST_14  O12  C4   C5   C6   180.00   0.0  0
 LY2  CONST_17  C20  C5   C4   C3   180.00   0.0  0
 LY2  CONST_18  C10  C9   C3   C4     0.00   0.0  0
 LY2  CONST_21  C10  C11  O12  C4     0.00   0.0  0
 LY2  CONST_22  C5   C4   C3   C9   180.00   0.0  0
 LY2  CONST_23  O12  C4   C3   C9     0.00   0.0  0
 LY2  CONST_24  O12  C11  C10  C9     0.00   0.0  0
 LY2  CONST_25  C24  C25  C20  C5   180.00   0.0  0
 LY2  CONST_26  C22  C21  C20  C5   180.00   0.0  0
 LY2  CONST_27  C20  C5   C4   O12    0.00   0.0  0
 LY2  CONST_28  C23  C24  C25  C20    0.00   0.0  0
 LY2  CONST_29  C23  C22  C21  C20    0.00   0.0  0
 LY2  CONST_30  C22  C21  C20  C25    0.00   0.0  0
 LY2  CONST_31  C22  C23  C24  C25    0.00   0.0  0
 LY2  CONST_32  C21  C20  C25  C24    0.00   0.0  0
 LY2  CONST_33  C21  C22  C23  C24    0.00   0.0  0
 LY2  CONST_34  C4   O12  C11  N14  180.00   0.0  0
 LY2  CONST_35  C9   C10  C11  N14  180.00   0.0  0
 LY2  CONST_36  O13  C9   C10  C11  180.00   0.0  0
 LY2  CONST_37  O13  C9   C3   C2     0.00   0.0  0
 LY2  CONST_38  O13  C9   C3   C4   180.00   0.0  0
 LY2  CONST_39  H10  C10  C11  N14    0.00   0.0  0
 LY2  CONST_40  HC6  C6   C1   C2   180.00   0.0  0
 LY2  CONST_41  HC2  C2   C1   C6   180.00   0.0  0
 LY2  CONST_42  HC1  C1   C2   C3   180.00   0.0  0
 LY2  CONST_43  H25  C25  C20  C5     0.00   0.0  0
 LY2  CONST_44  H21  C21  C20  C5     0.00   0.0  0
 LY2  CONST_45  H24  C24  C25  C20  180.00   0.0  0
 LY2  CONST_46  H22  C22  C21  C20  180.00   0.0  0
 LY2  CONST_47  H23  C23  C24  C25  180.00   0.0  0
 LY2  Var_01    O17  C16  C15  N14   54.75  30.0  1
 LY2  Var_02    O17  C18  C19  N14  -55.34  30.0  1
 LY2  Var_03    C18  C19  N14  C15   51.81  30.0  1
 LY2  Var_04    O12  C11  N14  C15  174.79  30.0  2
 LY2  Var_05    C16  C15  N14  C19  -51.50  30.0  1

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
 LY2  plan-1  C5   0.020
 LY2  plan-1  C20  0.020
 LY2  plan-1  C25  0.020
 LY2  plan-1  C24  0.020
 LY2  plan-1  C21  0.020
 LY2  plan-1  C22  0.020
 LY2  plan-1  C23  0.020
 LY2  plan-1  H25  0.020
 LY2  plan-1  H24  0.020
 LY2  plan-1  H21  0.020
 LY2  plan-1  H22  0.020
 LY2  plan-1  H23  0.020
 LY2  plan-2  C1   0.020
 LY2  plan-2  C2   0.020
 LY2  plan-2  C6   0.020
 LY2  plan-2  C3   0.020
 LY2  plan-2  C4   0.020
 LY2  plan-2  C9   0.020
 LY2  plan-2  C5   0.020
 LY2  plan-2  O12  0.020
 LY2  plan-2  C20  0.020
 LY2  plan-2  HC1  0.020
 LY2  plan-2  HC2  0.020
 LY2  plan-2  HC6  0.020
 LY2  plan-3  C3   0.020
 LY2  plan-3  C9   0.020
 LY2  plan-3  C10  0.020
 LY2  plan-3  O13  0.020

