# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 15:11:54 2020
#   Inital geometry file: a 104 line input string
#   Ligand name: 4-hydroxy-7-methoxy-3-[(1S)-1-phenylpropyl]-2H-chromen-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@@H](c1ccccc1)C2=C(O)c3ccc(OC)cc3OC2=O
#
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
 U03  U03  4-hydroxy-7-methoxy-3-[(1S)-1-phenylpropyl]-2H-chromen-2-one  ligand  41  23  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_U03
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
 U03  CA    C  CR6   0  -0.241  -0.4393   0.6527   0.5972
 U03  CA2   C  CR6   0   0.532   0.7534   1.3594   0.1893
 U03  CA4   C  CR66  0   0.379   0.4815   0.5741  -2.0438
 U03  CA5   C  CR66  0  -0.074  -0.6593  -0.1527  -1.7019
 U03  CA6   C  CR6   0   0.436  -1.0969  -0.1096  -0.3236
 U03  CB1   C  CR6   0   0.175   0.0261  -0.1473   2.9176
 U03  CB2   C  CR16  0  -0.315   0.8061   0.3360   3.9639
 U03  CB3   C  CR16  0  -0.244   1.5301  -0.5275   4.7773
 U03  CB4   C  CR16  0  -0.274   1.4882  -1.8958   4.5506
 U03  CB5   C  CR16  0  -0.240   0.7169  -2.3905   3.5056
 U03  CB6   C  CR16  0  -0.302  -0.0061  -1.5239   2.6982
 U03  CG1   C  CH1   0  -0.364  -0.7888   0.8044   2.0640
 U03  CG2   C  CH2   0  -0.405  -2.2836   0.7453   2.4243
 U03  CG3   C  CH3   0  -0.668  -2.5527   1.3241   3.8068
 U03  CD1   C  CR16  0  -0.428   0.9800   0.5993  -3.3319
 U03  CD2   C  CR6   0   0.399   0.3257  -0.1163  -4.3302
 U03  CD3   C  CR16  0  -0.376  -0.8246  -0.8519  -4.0174
 U03  CD4   C  CR16  0  -0.307  -1.2973  -0.8616  -2.7225
 U03  CE3   C  CH3   0  -0.443   0.2310  -0.7363  -6.6190
 U03  OA2   O  OC    0  -0.436   1.4595   2.0260   0.9095
 U03  OA3   O  O     0  -0.469   1.1478   1.2823  -1.1139
 U03  OA6   O  OH1   0  -0.595  -2.1489  -0.8268   0.0512
 U03  OE3   O  O2    0  -0.461   0.8606  -0.0463  -5.5522
 U03  HB2   H  HCR6  0   0.245   0.8479   1.4032   4.1467
 U03  HB3   H  HCR6  0   0.252   2.1285  -0.1282   5.5866
 U03  HB4   H  HCR6  0   0.252   2.0530  -2.5714   5.1798
 U03  HB5   H  HCR6  0   0.251   0.6790  -3.4559   3.3165
 U03  HB6   H  HCR6  0   0.251  -0.5988  -1.9319   1.8885
 U03  HG1   H  HCH1  0   0.259  -0.4667   1.8143   2.3338
 U03  HG21  H  HCH2  0   0.228  -2.6526  -0.2790   2.3880
 U03  HG22  H  HCH2  0   0.226  -2.8514   1.3139   1.6836
 U03  HG31  H  HCH3  0   0.232  -3.6183   1.2888   4.0364
 U03  HG32  H  HCH3  0   0.224  -2.0310   0.7710   4.5889
 U03  HG33  H  HCH3  0   0.218  -2.2361   2.3669   3.8721
 U03  HD1   H  HCR6  0   0.291   1.8707   1.1704  -3.5611
 U03  HD3   H  HCR6  0   0.295  -1.3562  -1.4179  -4.7684
 U03  HD4   H  HCR6  0   0.265  -2.1926  -1.4415  -2.5347
 U03  HE31  H  HCH3  0   0.267   0.8251  -0.5328  -7.5057
 U03  HE32  H  HCH3  0   0.236   0.2097  -1.8149  -6.4478
 U03  HE33  H  HCH3  0   0.237  -0.7880  -0.3804  -6.7855
 U03  HO6   H  HOH1  0   0.493  -2.5135  -1.3589  -0.6642

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
 U03  CA   CA2   aromatic  1.445  0.020  1.445
 U03  CA   CA6   aromatic  1.364  0.020  1.364
 U03  CA   CG1   single    1.516  0.020  1.516
 U03  CA2  OA2   double    1.209  0.020  1.209
 U03  CA2  OA3   aromatic  1.364  0.020  1.364
 U03  CA4  CA5   aromatic  1.395  0.020  1.395
 U03  CA4  CD1   aromatic  1.381  0.020  1.381
 U03  CA4  OA3   aromatic  1.345  0.020  1.345
 U03  CA5  CA6   aromatic  1.447  0.020  1.447
 U03  CA5  CD4   aromatic  1.397  0.020  1.397
 U03  CA6  OA6   single    1.327  0.020  1.327
 U03  CB1  CB2   aromatic  1.392  0.020  1.392
 U03  CB1  CB6   aromatic  1.394  0.020  1.394
 U03  CB1  CG1   single    1.516  0.020  1.516
 U03  CB2  CB3   aromatic  1.390  0.020  1.390
 U03  CB2  HB2   single    0.930  0.020  1.080
 U03  CB3  CB4   aromatic  1.388  0.020  1.388
 U03  CB3  HB3   single    0.930  0.020  1.080
 U03  CB4  CB5   aromatic  1.390  0.020  1.390
 U03  CB4  HB4   single    0.930  0.020  1.080
 U03  CB5  CB6   aromatic  1.388  0.020  1.388
 U03  CB5  HB5   single    0.930  0.020  1.080
 U03  CB6  HB6   single    0.930  0.020  1.080
 U03  CG1  CG2   single    1.539  0.020  1.539
 U03  CG1  HG1   single    0.970  0.020  1.090
 U03  CG2  CG3   single    1.523  0.020  1.523
 U03  CG2  HG21  single    0.970  0.020  1.090
 U03  CG2  HG22  single    0.970  0.020  1.090
 U03  CG3  HG31  single    0.970  0.020  1.090
 U03  CG3  HG32  single    0.970  0.020  1.090
 U03  CG3  HG33  single    0.970  0.020  1.090
 U03  CD1  CD2   aromatic  1.392  0.020  1.392
 U03  CD1  HD1   single    0.930  0.020  1.080
 U03  CD2  CD3   aromatic  1.401  0.020  1.401
 U03  CD2  OE3   single    1.336  0.020  1.336
 U03  CD3  CD4   aromatic  1.378  0.020  1.378
 U03  CD3  HD3   single    0.930  0.020  1.080
 U03  CD4  HD4   single    0.930  0.020  1.080
 U03  CE3  OE3   single    1.418  0.020  1.418
 U03  CE3  HE31  single    0.970  0.020  1.090
 U03  CE3  HE32  single    0.970  0.020  1.090
 U03  CE3  HE33  single    0.970  0.020  1.090
 U03  OA6  HO6   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
 U03  CG1   CA   CA6   126.72  3.000
 U03  CG1   CA   CA2   114.49  3.000
 U03  CA6   CA   CA2   118.72  3.000
 U03  OA3   CA2  OA2   115.56  3.000
 U03  OA3   CA2  CA    118.74  3.000
 U03  OA2   CA2  CA    125.70  3.000
 U03  OA3   CA4  CD1   117.13  3.000
 U03  OA3   CA4  CA5   120.65  3.000
 U03  CD1   CA4  CA5   122.22  3.000
 U03  CD4   CA5  CA6   124.97  3.000
 U03  CD4   CA5  CA4   117.30  3.000
 U03  CA6   CA5  CA4   117.73  3.000
 U03  OA6   CA6  CA5   119.52  3.000
 U03  OA6   CA6  CA    119.56  3.000
 U03  CA5   CA6  CA    120.92  3.000
 U03  CG1   CB1  CB6   121.25  3.000
 U03  CG1   CB1  CB2   120.44  3.000
 U03  CB6   CB1  CB2   118.30  3.000
 U03  HB2   CB2  CB3   119.55  3.000
 U03  HB2   CB2  CB1   119.37  3.000
 U03  CB3   CB2  CB1   121.08  3.000
 U03  HB3   CB3  CB4   120.16  3.000
 U03  HB3   CB3  CB2   119.75  3.000
 U03  CB4   CB3  CB2   120.09  3.000
 U03  HB4   CB4  CB5   120.30  3.000
 U03  HB4   CB4  CB3   120.32  3.000
 U03  CB5   CB4  CB3   119.38  3.000
 U03  HB5   CB5  CB6   119.64  3.000
 U03  HB5   CB5  CB4   120.07  3.000
 U03  CB6   CB5  CB4   120.29  3.000
 U03  HB6   CB6  CB5   119.00  3.000
 U03  HB6   CB6  CB1   120.14  3.000
 U03  CB5   CB6  CB1   120.86  3.000
 U03  HG1   CG1  CG2   105.30  3.000
 U03  HG1   CG1  CB1   106.40  3.000
 U03  CG2   CG1  CB1   111.48  3.000
 U03  HG1   CG1  CA    105.26  3.000
 U03  CG2   CG1  CA    116.54  3.000
 U03  CB1   CG1  CA    110.99  3.000
 U03  HG22  CG2  HG21  106.90  3.000
 U03  HG22  CG2  CG3   109.01  3.000
 U03  HG21  CG2  CG3   109.14  3.000
 U03  HG22  CG2  CG1   109.03  3.000
 U03  HG21  CG2  CG1   110.94  3.000
 U03  CG3   CG2  CG1   111.69  3.000
 U03  HG33  CG3  HG32  107.62  3.000
 U03  HG33  CG3  HG31  107.56  3.000
 U03  HG32  CG3  HG31  107.46  3.000
 U03  HG33  CG3  CG2   111.48  3.000
 U03  HG32  CG3  CG2   111.94  3.000
 U03  HG31  CG3  CG2   110.58  3.000
 U03  HD1   CD1  CD2   120.41  3.000
 U03  HD1   CD1  CA4   120.26  3.000
 U03  CD2   CD1  CA4   119.33  3.000
 U03  OE3   CD2  CD3   124.10  3.000
 U03  OE3   CD2  CD1   116.17  3.000
 U03  CD3   CD2  CD1   119.73  3.000
 U03  HD3   CD3  CD4   118.73  3.000
 U03  HD3   CD3  CD2   121.60  3.000
 U03  CD4   CD3  CD2   119.67  3.000
 U03  HD4   CD4  CD3   116.75  3.000
 U03  HD4   CD4  CA5   121.50  3.000
 U03  CD3   CD4  CA5   121.75  3.000
 U03  HE33  CE3  HE32  109.12  3.000
 U03  HE33  CE3  HE31  108.94  3.000
 U03  HE32  CE3  HE31  108.88  3.000
 U03  HE33  CE3  OE3   111.74  3.000
 U03  HE32  CE3  OE3   111.79  3.000
 U03  HE31  CE3  OE3   106.27  3.000
 U03  CA4   OA3  CA2   123.16  3.000
 U03  HO6   OA6  CA6   112.88  3.000
 U03  CE3   OE3  CD2   119.01  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
 U03  CONST_01  CA4   OA3  CA2  CA     0.00   0.0  0
 U03  CONST_02  CA4   CA5  CA6  CA     0.00   0.0  0
 U03  CONST_03  CD4   CA5  CA6  CA   180.00   0.0  0
 U03  CONST_04  CA5   CA6  CA   CA2    0.00   0.0  0
 U03  CONST_05  CA5   CA4  OA3  CA2    0.00   0.0  0
 U03  CONST_06  CD1   CA4  OA3  CA2  180.00   0.0  0
 U03  CONST_07  CD3   CD4  CA5  CA4    0.00   0.0  0
 U03  CONST_08  CD3   CD2  CD1  CA4    0.00   0.0  0
 U03  CONST_09  CD2   CD1  CA4  CA5    0.00   0.0  0
 U03  CONST_10  CD2   CD3  CD4  CA5    0.00   0.0  0
 U03  CONST_11  OA3   CA2  CA   CA6    0.00   0.0  0
 U03  CONST_12  CD1   CA4  CA5  CA6  180.00   0.0  0
 U03  CONST_13  OA3   CA4  CA5  CA6    0.00   0.0  0
 U03  CONST_14  CD3   CD4  CA5  CA6  180.00   0.0  0
 U03  CONST_15  CB4   CB3  CB2  CB1    0.00   0.0  0
 U03  CONST_16  CB4   CB5  CB6  CB1    0.00   0.0  0
 U03  CONST_17  CB5   CB6  CB1  CB2    0.00   0.0  0
 U03  CONST_18  CB5   CB4  CB3  CB2    0.00   0.0  0
 U03  CONST_19  CB6   CB1  CB2  CB3    0.00   0.0  0
 U03  CONST_20  CB6   CB5  CB4  CB3    0.00   0.0  0
 U03  CONST_21  CD4   CA5  CA4  CD1    0.00   0.0  0
 U03  CONST_22  CD4   CD3  CD2  CD1    0.00   0.0  0
 U03  CONST_23  OA3   CA4  CD1  CD2  180.00   0.0  0
 U03  CONST_24  OA3   CA4  CA5  CD4  180.00   0.0  0
 U03  CONST_25  OA6   CA6  CA   CA2  180.00   0.0  0
 U03  CONST_26  OA6   CA6  CA5  CA4  180.00   0.0  0
 U03  CONST_27  OE3   CD2  CD1  CA4  180.00   0.0  0
 U03  CONST_28  OA2   CA2  OA3  CA4  180.00   0.0  0
 U03  CONST_29  CG1   CA   CA6  CA5  180.00   0.0  0
 U03  CONST_30  OA2   CA2  CA   CA6  180.00   0.0  0
 U03  CONST_31  CG1   CB1  CB2  CB3  180.00   0.0  0
 U03  CONST_32  CG1   CB1  CB6  CB5  180.00   0.0  0
 U03  CONST_33  OA3   CA2  CA   CG1  180.00   0.0  0
 U03  CONST_34  OA6   CA6  CA5  CD4    0.00   0.0  0
 U03  CONST_35  OE3   CD2  CD3  CD4  180.00   0.0  0
 U03  CONST_36  HD4   CD4  CA5  CA4  180.00   0.0  0
 U03  CONST_37  HD1   CD1  CA4  CA5  180.00   0.0  0
 U03  CONST_38  HD3   CD3  CD4  CA5  180.00   0.0  0
 U03  CONST_39  HB3   CB3  CB2  CB1  180.00   0.0  0
 U03  CONST_40  HB5   CB5  CB6  CB1  180.00   0.0  0
 U03  CONST_41  HB6   CB6  CB1  CB2  180.00   0.0  0
 U03  CONST_42  HB4   CB4  CB3  CB2  180.00   0.0  0
 U03  CONST_43  HB2   CB2  CB3  CB4  180.00   0.0  0
 U03  Var_01    HE31  CE3  OE3  CD2  179.48  30.0  3
 U03  Var_02    HG31  CG3  CG2  CG1  179.04  30.0  3

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
 U03  chir_01  CG1  CA  CB1  CG2  positiv

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
 U03  plan-1  CB1  0.020
 U03  plan-1  CB2  0.020
 U03  plan-1  CB3  0.020
 U03  plan-1  CB4  0.020
 U03  plan-1  CB5  0.020
 U03  plan-1  CB6  0.020
 U03  plan-1  CG1  0.020
 U03  plan-1  HB2  0.020
 U03  plan-1  HB3  0.020
 U03  plan-1  HB4  0.020
 U03  plan-1  HB5  0.020
 U03  plan-1  HB6  0.020
 U03  plan-2  CA4  0.020
 U03  plan-2  CA5  0.020
 U03  plan-2  CA6  0.020
 U03  plan-2  CD1  0.020
 U03  plan-2  CD2  0.020
 U03  plan-2  CD3  0.020
 U03  plan-2  CD4  0.020
 U03  plan-2  OA3  0.020
 U03  plan-2  OE3  0.020
 U03  plan-2  HD1  0.020
 U03  plan-2  HD3  0.020
 U03  plan-2  HD4  0.020
 U03  plan-3  CA   0.020
 U03  plan-3  CA2  0.020
 U03  plan-3  OA2  0.020
 U03  plan-3  OA3  0.020

