# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 20:07:41 2022
#   Inital geometry file: a 68 line input string
#   Ligand name: 3-quinazolin-4-ylsulfanylpropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCSc1ncnc2ccccc12
#
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
 U58  U58  "3-(quinazolin-4-ylsulfanyl)propanoic acid"  ligand  25  16  .  2022-08-11  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_U58
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
 U58  C02  C  C      0   0.423   7.3540  -3.1174  5.4891
 U58  C04  C  CH2    0  -0.576   7.2083  -4.6433  5.6324
 U58  C05  C  CH2    0  -0.542   6.0951  -5.0884  6.5595
 U58  C07  C  CR6    0   0.105   3.4216  -5.8289  6.2485
 U58  C09  C  CR16   0   0.036   2.9527  -7.8912  7.0870
 U58  C11  C  CR6    0   0.255   1.2392  -6.8339  6.0650
 U58  C12  C  CR6    0   0.043   2.0697  -5.7270  5.7848
 U58  C13  C  C1     0  -0.305   1.5422  -4.6219  5.0873
 U58  C14  C  C1     0  -0.248   0.2313  -4.6217  4.6881
 U58  C15  C  C1     0  -0.242  -0.5974  -5.7234  4.9709
 U58  C16  C  C1     0  -0.303  -0.1064  -6.8101  5.6452
 U58  N08  N  N      0  -0.431   3.8351  -6.8949  6.8853
 U58  N10  N  N      0  -0.436   1.7050  -7.9253  6.7277
 U58  O01  O  O      0  -0.592   6.3930  -2.4301  5.8953
 U58  O03  O  OC    -1  -0.608   8.4041  -2.7054  4.9640
 U58  S06  S  S2     0   0.065   4.4884  -4.4738  5.9661
 U58  H1   H  HCH2   0   0.239   7.0527  -5.0785  4.6394
 U58  H2   H  HCH2   0   0.242   8.1485  -5.0674  5.9968
 U58  H3   H  HCH2   0   0.283   6.0291  -6.1735  6.6070
 U58  H4   H  HCH2   0   0.267   6.2464  -4.7185  7.5732
 U58  H5   H  HCR6   0   0.255   3.3419  -8.7557  7.6147
 U58  H6   H  H      0   0.268   2.1677  -3.7679  4.8615
 U58  H7   H  H      0   0.269  -0.1702  -3.7718  4.1527
 U58  H8   H  H      0   0.269  -1.6310  -5.7089  4.6503
 U58  H9   H  H      0   0.264  -0.7334  -7.6637  5.8677

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
 U58  C14  C15  aromatic  1.407  0.020  1.407
 U58  C14  C13  aromatic  1.370  0.020  1.370
 U58  C15  C16  aromatic  1.370  0.020  1.370
 U58  C13  C12  aromatic  1.409  0.020  1.409
 U58  O01  C02  deloc     1.249  0.020  1.249
 U58  C02  O03  deloc     1.244  0.020  1.244
 U58  C02  C04  single    1.539  0.020  1.539
 U58  C16  C11  aromatic  1.410  0.020  1.410
 U58  C04  C05  single    1.516  0.020  1.516
 U58  C12  C11  aromatic  1.412  0.020  1.412
 U58  C12  C07  aromatic  1.433  0.020  1.433
 U58  S06  C07  single    1.748  0.020  1.748
 U58  S06  C05  single    1.820  0.020  1.820
 U58  C11  N10  aromatic  1.359  0.020  1.359
 U58  C07  N08  aromatic  1.309  0.020  1.309
 U58  N10  C09  aromatic  1.299  0.020  1.299
 U58  N08  C09  aromatic  1.346  0.020  1.346
 U58  C04  H1   single    0.970  0.020  1.090
 U58  C04  H2   single    0.970  0.020  1.090
 U58  C05  H3   single    0.970  0.020  1.090
 U58  C05  H4   single    0.970  0.020  1.090
 U58  C09  H5   single    0.930  0.020  1.080
 U58  C13  H6   single    0.930  0.020  1.080
 U58  C14  H7   single    0.930  0.020  1.080
 U58  C15  H8   single    0.930  0.020  1.080
 U58  C16  H9   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
 U58  O03  C02  O01  127.17  3.000
 U58  O03  C02  C04  116.58  3.000
 U58  O01  C02  C04  116.24  3.000
 U58  H2   C04  H1   105.67  3.000
 U58  H2   C04  C05  108.28  3.000
 U58  H1   C04  C05  109.48  3.000
 U58  H2   C04  C02  109.51  3.000
 U58  H1   C04  C02  108.84  3.000
 U58  C05  C04  C02  114.68  3.000
 U58  H4   C05  H3   107.84  3.000
 U58  H4   C05  S06  108.13  3.000
 U58  H3   C05  S06  107.30  3.000
 U58  H4   C05  C04  111.56  3.000
 U58  H3   C05  C04  111.36  3.000
 U58  S06  C05  C04  110.48  3.000
 U58  S06  C07  N08  121.15  3.000
 U58  N08  C07  C12  120.90  3.000
 U58  S06  C07  C12  117.94  3.000
 U58  H5   C09  N10  117.27  3.000
 U58  H5   C09  N08  115.30  3.000
 U58  N10  C09  N08  127.42  3.000
 U58  N10  C11  C16  119.07  3.000
 U58  N10  C11  C12  121.65  3.000
 U58  C16  C11  C12  119.29  3.000
 U58  C13  C12  C11  119.52  3.000
 U58  C11  C12  C07  115.78  3.000
 U58  C13  C12  C07  124.69  3.000
 U58  H6   C13  C14  119.47  3.000
 U58  H6   C13  C12  120.37  3.000
 U58  C14  C13  C12  120.16  3.000
 U58  H7   C14  C15  119.74  3.000
 U58  H7   C14  C13  119.96  3.000
 U58  C15  C14  C13  120.31  3.000
 U58  H8   C15  C16  119.92  3.000
 U58  H8   C15  C14  119.49  3.000
 U58  C16  C15  C14  120.59  3.000
 U58  H9   C16  C15  121.28  3.000
 U58  H9   C16  C11  118.59  3.000
 U58  C15  C16  C11  120.13  3.000
 U58  C09  N08  C07  117.95  3.000
 U58  C11  N10  C09  116.30  3.000
 U58  C07  S06  C05  102.97  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
 U58  CONST_01  C14  C13  C12  C07   180.00   0.0  0
 U58  CONST_02  C16  C11  C12  C07   180.00   0.0  0
 U58  CONST_03  N10  C11  C12  C07     0.00   0.0  0
 U58  CONST_04  N10  C09  N08  C07     0.00   0.0  0
 U58  CONST_05  C16  C11  N10  C09   180.00   0.0  0
 U58  CONST_06  C12  C11  N10  C09     0.00   0.0  0
 U58  CONST_07  C12  C07  N08  C09     0.00   0.0  0
 U58  CONST_08  C14  C15  C16  C11     0.00   0.0  0
 U58  CONST_09  C14  C13  C12  C11     0.00   0.0  0
 U58  CONST_10  N08  C07  C12  C11     0.00   0.0  0
 U58  CONST_11  N08  C09  N10  C11     0.00   0.0  0
 U58  CONST_12  C15  C14  C13  C12     0.00   0.0  0
 U58  CONST_13  C15  C16  C11  C12     0.00   0.0  0
 U58  CONST_14  C16  C15  C14  C13     0.00   0.0  0
 U58  CONST_15  C16  C11  C12  C13     0.00   0.0  0
 U58  CONST_16  N10  C11  C12  C13   180.00   0.0  0
 U58  CONST_17  N08  C07  C12  C13   180.00   0.0  0
 U58  CONST_18  N10  C11  C16  C15   180.00   0.0  0
 U58  CONST_19  S06  C07  N08  C09   180.00   0.0  0
 U58  CONST_20  S06  C07  C12  C11   180.00   0.0  0
 U58  CONST_21  S06  C07  C12  C13     0.00   0.0  0
 U58  CONST_22  H6   C13  C12  C07     0.00   0.0  0
 U58  CONST_23  H5   C09  N08  C07   180.00   0.0  0
 U58  CONST_24  H8   C15  C16  C11   180.00   0.0  0
 U58  CONST_25  H6   C13  C12  C11   180.00   0.0  0
 U58  CONST_26  H5   C09  N10  C11   180.00   0.0  0
 U58  CONST_27  H7   C14  C13  C12   180.00   0.0  0
 U58  CONST_28  H9   C16  C11  C12   180.00   0.0  0
 U58  CONST_29  H8   C15  C14  C13   180.00   0.0  0
 U58  CONST_30  H9   C16  C15  C14   180.00   0.0  0
 U58  CONST_31  H6   C13  C14  C15   180.00   0.0  0
 U58  CONST_32  H7   C14  C15  C16   180.00   0.0  0
 U58  CONST_33  H9   C16  C11  N10     0.00   0.0  0
 U58  Var_01    C12  C07  S06  C05  -174.87  30.0  2
 U58  Var_02    N08  C07  S06  C05     6.37  30.0  2
 U58  Var_03    C07  S06  C05  C04   139.72  30.0  1
 U58  Var_04    H3   C05  S06  C07    18.15  30.0  3
 U58  Var_05    H4   C05  S06  C07   -97.93  30.0  3
 U58  Var_06    S06  C05  C04  C02    59.84  30.0  3
 U58  Var_07    O01  C02  C04  C05   -15.07  30.0  2
 U58  Var_08    O03  C02  C04  C05   166.00  30.0  2
 U58  Var_09    H3   C05  C04  C02   178.98  30.0  3
 U58  Var_10    H4   C05  C04  C02   -60.48  30.0  3
 U58  Var_11    H1   C04  C02  O01   107.92  30.0  3
 U58  Var_12    H2   C04  C02  O01  -137.01  30.0  3
 U58  Var_13    H1   C04  C02  O03   -71.01  30.0  3
 U58  Var_14    H2   C04  C02  O03    44.06  30.0  3
 U58  Var_15    H1   C04  C05  S06   -62.81  30.0  2
 U58  Var_16    H2   C04  C05  S06  -177.55  30.0  2

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
 U58  plan-1  C07  0.020
 U58  plan-1  C09  0.020
 U58  plan-1  C11  0.020
 U58  plan-1  C12  0.020
 U58  plan-1  C13  0.020
 U58  plan-1  C14  0.020
 U58  plan-1  C15  0.020
 U58  plan-1  C16  0.020
 U58  plan-1  N08  0.020
 U58  plan-1  N10  0.020
 U58  plan-1  S06  0.020
 U58  plan-1  H5   0.020
 U58  plan-1  H6   0.020
 U58  plan-1  H7   0.020
 U58  plan-1  H8   0.020
 U58  plan-1  H9   0.020
 U58  plan-2  C02  0.020
 U58  plan-2  C04  0.020
 U58  plan-2  O01  0.020
 U58  plan-2  O03  0.020

