# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 23:13:07 2020
#   Inital geometry file: a 130 line input string
#   Ligand name: N~2~-[4-(4-phenylthiophen-2-yl)benzoyl]-L-alpha-glutamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)[C@H](CCC(O)=O)NC(=O)c1ccc(cc1)c2scc(c2)c3ccccc3
#
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
 E37  E37  N~2~-[4-(4-phenylthiophen-2-yl)benzoyl]-L-alpha-glutamine  ligand  48  29  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_E37
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
 E37  O1   O  O      0  -0.488    4.6765   2.5316  -1.4981
 E37  C6   C  C      0   0.521    5.2622   2.2315  -0.4706
 E37  N1   N  NH2    0  -0.801    6.2041   2.9935   0.0995
 E37  C7   C  CH1    0  -0.186    5.0221   0.8913   0.2273
 E37  C8   C  CH2    0  -0.449    5.9264  -0.1753  -0.3953
 E37  C9   C  CH2    0  -0.584    5.8656  -1.5076   0.3351
 E37  C10  C  C      0   0.418    6.8186  -2.5900  -0.2083
 E37  O4E  O  OC    -1  -0.628    6.7142  -3.7173   0.3172
 E37  O4   O  O      0  -0.605    7.6154  -2.2616  -1.1083
 E37  N2   N  NH1    0  -0.650    3.6412   0.4999   0.1036
 E37  C11  C  C      0   0.546    2.6553   1.2339   0.6477
 E37  O2   O  O      0  -0.484    2.8788   2.2393   1.3081
 E37  C27  C  CR6    0  -0.053    1.2652   0.7487   0.4124
 E37  C28  C  CR16   0  -0.269    0.9661  -0.5931   0.1900
 E37  C15  C  CR16   0  -0.311   -0.3426  -1.0019   0.0010
 E37  C16  C  CR6    0   0.158   -1.3903  -0.0788   0.0111
 E37  C17  C  CR16   0  -0.316   -1.0835   1.2668   0.2354
 E37  C14  C  CR16   0  -0.247    0.2208   1.6700   0.4488
 E37  C18  C  CR5    0  -0.212   -2.7748  -0.4927  -0.1981
 E37  C19  C  CR15   0  -0.281   -3.9173   0.1536   0.1819
 E37  C20  C  CR5    0   0.208   -5.1112  -0.5406  -0.1681
 E37  C29  C  CR15   0  -0.567   -4.8355  -1.7124  -0.8198
 E37  S7   S  S2     0   0.250   -3.1591  -1.9698  -1.0072
 E37  C21  C  CR6    0   0.098   -6.4664  -0.0590   0.1340
 E37  C22  C  CR16   0  -0.316   -7.5183  -0.9558   0.3315
 E37  C23  C  CR16   0  -0.237   -8.7992  -0.4987   0.6010
 E37  C24  C  CR16   0  -0.268   -9.0528   0.8644   0.6865
 E37  C25  C  CR16   0  -0.237   -8.0134   1.7657   0.4980
 E37  C26  C  CR16   0  -0.322   -6.7327   1.3085   0.2231
 E37  H1   H  HNH2   0   0.401    6.4764   3.8699  -0.3149
 E37  H2   H  HNH2   0   0.407    6.6236   2.7516   0.9803
 E37  H3   H  HCH1   0   0.266    5.2699   0.9873   1.2896
 E37  H4   H  HCH2   0   0.233    5.6566  -0.2993  -1.4482
 E37  H5   H  HCH2   0   0.245    6.9514   0.1981  -0.3857
 E37  H6   H  HCH2   0   0.231    6.1002  -1.3514   1.3946
 E37  H7   H  HCH2   0   0.224    4.8484  -1.9114   0.3265
 E37  H9   H  HNH1   0   0.406    3.4125  -0.1845  -0.5998
 E37  H10  H  HCR6   0   0.263    1.7448  -1.3451   0.1959
 E37  H11  H  HCR6   0   0.261   -0.5422  -2.0579  -0.1345
 E37  H12  H  HCR6   0   0.263   -1.8689   2.0106   0.2295
 E37  H13  H  HCR6   0   0.264    0.4302   2.7163   0.6245
 E37  H14  H  HCR5   0   0.268   -3.9109   1.0839   0.7340
 E37  H15  H  HCR5   0   0.298   -5.5372  -2.4267  -1.2238
 E37  H16  H  HCR6   0   0.252   -7.3319  -2.0218   0.2912
 E37  H17  H  HCR6   0   0.259   -9.5997  -1.2109   0.7538
 E37  H18  H  HCR6   0   0.258  -10.0514   1.2207   0.9026
 E37  H19  H  HCR6   0   0.259   -8.1994   2.8301   0.5596
 E37  H20  H  HCR6   0   0.254   -5.9379   2.0262   0.0622

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
 E37  O4   C10  deloc     1.246  0.020  1.246
 E37  C10  C9   single    1.541  0.020  1.541
 E37  C10  O4E  deloc     1.248  0.020  1.248
 E37  C9   C8   single    1.521  0.020  1.521
 E37  C8   C7   single    1.531  0.020  1.531
 E37  O1   C6   double    1.220  0.020  1.220
 E37  C7   C6   single    1.530  0.020  1.530
 E37  C7   N2   single    1.441  0.020  1.441
 E37  C6   N1   single    1.339  0.020  1.339
 E37  N2   C11  single    1.344  0.020  1.344
 E37  C11  O2   double    1.224  0.020  1.224
 E37  C11  C27  single    1.491  0.020  1.491
 E37  C28  C27  aromatic  1.393  0.020  1.393
 E37  C28  C15  aromatic  1.384  0.020  1.384
 E37  C27  C14  aromatic  1.393  0.020  1.393
 E37  C15  C16  aromatic  1.396  0.020  1.396
 E37  C14  C17  aromatic  1.382  0.020  1.382
 E37  C16  C17  aromatic  1.398  0.020  1.398
 E37  C16  C18  single    1.460  0.020  1.460
 E37  C19  C18  aromatic  1.366  0.020  1.366
 E37  C19  C20  aromatic  1.425  0.020  1.425
 E37  C18  S7   aromatic  1.727  0.020  1.727
 E37  C25  C26  aromatic  1.387  0.020  1.387
 E37  C25  C24  aromatic  1.389  0.020  1.389
 E37  C26  C21  aromatic  1.396  0.020  1.396
 E37  C20  C21  single    1.470  0.020  1.470
 E37  C20  C29  aromatic  1.369  0.020  1.369
 E37  C21  C22  aromatic  1.396  0.020  1.396
 E37  C24  C23  aromatic  1.389  0.020  1.389
 E37  S7   C29  aromatic  1.706  0.020  1.706
 E37  C22  C23  aromatic  1.386  0.020  1.386
 E37  N1   H1   single    0.860  0.020  1.020
 E37  N1   H2   single    0.860  0.020  1.020
 E37  C7   H3   single    0.970  0.020  1.090
 E37  C8   H4   single    0.970  0.020  1.090
 E37  C8   H5   single    0.970  0.020  1.090
 E37  C9   H6   single    0.970  0.020  1.090
 E37  C9   H7   single    0.970  0.020  1.090
 E37  N2   H9   single    0.860  0.020  1.020
 E37  C28  H10  single    0.930  0.020  1.080
 E37  C15  H11  single    0.930  0.020  1.080
 E37  C17  H12  single    0.930  0.020  1.080
 E37  C14  H13  single    0.930  0.020  1.080
 E37  C19  H14  single    0.930  0.020  1.080
 E37  C29  H15  single    0.930  0.020  1.080
 E37  C22  H16  single    0.930  0.020  1.080
 E37  C23  H17  single    0.930  0.020  1.080
 E37  C24  H18  single    0.930  0.020  1.080
 E37  C25  H19  single    0.930  0.020  1.080
 E37  C26  H20  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
 E37  C7   C6   N1   114.50  3.000
 E37  N1   C6   O1   123.80  3.000
 E37  C7   C6   O1   121.61  3.000
 E37  H2   N1   H1   117.21  3.000
 E37  H2   N1   C6   121.98  3.000
 E37  H1   N1   C6   120.69  3.000
 E37  H3   C7   N2   108.91  3.000
 E37  H3   C7   C8   108.78  3.000
 E37  N2   C7   C8   110.00  3.000
 E37  H3   C7   C6   109.28  3.000
 E37  N2   C7   C6   110.45  3.000
 E37  C8   C7   C6   109.40  3.000
 E37  H5   C8   H4   106.21  3.000
 E37  H5   C8   C9   109.46  3.000
 E37  H4   C8   C9   110.68  3.000
 E37  H5   C8   C7   108.24  3.000
 E37  H4   C8   C7   108.95  3.000
 E37  C9   C8   C7   113.05  3.000
 E37  H7   C9   H6   105.02  3.000
 E37  H7   C9   C10  108.23  3.000
 E37  H6   C9   C10  107.97  3.000
 E37  H7   C9   C8   110.89  3.000
 E37  H6   C9   C8   109.32  3.000
 E37  C10  C9   C8   114.91  3.000
 E37  O4   C10  O4E  126.55  3.000
 E37  O4E  C10  C9   115.73  3.000
 E37  O4   C10  C9   117.71  3.000
 E37  H9   N2   C11  119.14  3.000
 E37  H9   N2   C7   117.52  3.000
 E37  C11  N2   C7   121.33  3.000
 E37  C27  C11  O2   121.53  3.000
 E37  C27  C11  N2   116.25  3.000
 E37  O2   C11  N2   122.22  3.000
 E37  C14  C27  C28  118.71  3.000
 E37  C14  C27  C11  118.66  3.000
 E37  C28  C27  C11  122.61  3.000
 E37  H10  C28  C15  118.40  3.000
 E37  H10  C28  C27  120.93  3.000
 E37  C15  C28  C27  120.63  3.000
 E37  H11  C15  C16  120.47  3.000
 E37  H11  C15  C28  118.64  3.000
 E37  C16  C15  C28  120.88  3.000
 E37  C18  C16  C17  120.26  3.000
 E37  C18  C16  C15  121.53  3.000
 E37  C17  C16  C15  118.21  3.000
 E37  H12  C17  C14  119.05  3.000
 E37  H12  C17  C16  120.10  3.000
 E37  C14  C17  C16  120.85  3.000
 E37  H13  C14  C17  119.36  3.000
 E37  H13  C14  C27  119.93  3.000
 E37  C17  C14  C27  120.70  3.000
 E37  S7   C18  C19  110.41  3.000
 E37  S7   C18  C16  121.36  3.000
 E37  C19  C18  C16  128.23  3.000
 E37  H14  C19  C20  123.32  3.000
 E37  H14  C19  C18  122.94  3.000
 E37  C20  C19  C18  113.69  3.000
 E37  C21  C20  C29  124.34  3.000
 E37  C29  C20  C19  111.42  3.000
 E37  C21  C20  C19  124.23  3.000
 E37  H15  C29  S7   119.83  3.000
 E37  H15  C29  C20  127.85  3.000
 E37  S7   C29  C20  112.29  3.000
 E37  C29  S7   C18   92.18  3.000
 E37  C26  C21  C22  118.45  3.000
 E37  C22  C21  C20  120.88  3.000
 E37  C26  C21  C20  120.67  3.000
 E37  H16  C22  C23  119.39  3.000
 E37  H16  C22  C21  119.82  3.000
 E37  C23  C22  C21  120.78  3.000
 E37  H17  C23  C24  120.14  3.000
 E37  H17  C23  C22  119.59  3.000
 E37  C24  C23  C22  120.27  3.000
 E37  H18  C24  C25  120.28  3.000
 E37  H18  C24  C23  120.25  3.000
 E37  C25  C24  C23  119.47  3.000
 E37  H19  C25  C26  119.60  3.000
 E37  H19  C25  C24  120.13  3.000
 E37  C26  C25  C24  120.27  3.000
 E37  H20  C26  C25  119.25  3.000
 E37  H20  C26  C21  119.98  3.000
 E37  C25  C26  C21  120.76  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
 E37  CONST_01  C16  C15  C28  C27     0.00   0.0  0
 E37  CONST_02  C16  C17  C14  C27     0.00   0.0  0
 E37  CONST_03  C17  C14  C27  C28     0.00   0.0  0
 E37  CONST_04  C17  C16  C15  C28     0.00   0.0  0
 E37  CONST_05  C18  C16  C15  C28   180.00   0.0  0
 E37  CONST_06  C14  C27  C28  C15     0.00   0.0  0
 E37  CONST_07  C14  C17  C16  C15     0.00   0.0  0
 E37  CONST_10  C20  C19  C18  C16   180.00   0.0  0
 E37  CONST_11  C29  S7   C18  C16   180.00   0.0  0
 E37  CONST_14  C18  C16  C17  C14   180.00   0.0  0
 E37  CONST_15  C21  C20  C19  C18   180.00   0.0  0
 E37  CONST_16  C29  C20  C19  C18     0.00   0.0  0
 E37  CONST_17  C20  C29  S7   C18     0.00   0.0  0
 E37  CONST_18  C29  S7   C18  C19     0.00   0.0  0
 E37  CONST_21  S7   C29  C20  C19     0.00   0.0  0
 E37  CONST_22  S7   C18  C19  C20     0.00   0.0  0
 E37  CONST_23  C25  C26  C21  C20   180.00   0.0  0
 E37  CONST_24  C23  C22  C21  C20   180.00   0.0  0
 E37  CONST_27  C21  C20  C29  S7    180.00   0.0  0
 E37  CONST_28  C24  C25  C26  C21     0.00   0.0  0
 E37  CONST_29  C24  C23  C22  C21     0.00   0.0  0
 E37  CONST_30  C25  C26  C21  C22     0.00   0.0  0
 E37  CONST_31  C25  C24  C23  C22     0.00   0.0  0
 E37  CONST_32  C26  C25  C24  C23     0.00   0.0  0
 E37  CONST_33  C26  C21  C22  C23     0.00   0.0  0
 E37  CONST_34  C15  C28  C27  C11   180.00   0.0  0
 E37  CONST_35  C17  C14  C27  C11   180.00   0.0  0
 E37  CONST_36  H11  C15  C28  C27   180.00   0.0  0
 E37  CONST_37  H12  C17  C14  C27   180.00   0.0  0
 E37  CONST_38  H13  C14  C27  C28   180.00   0.0  0
 E37  CONST_39  H10  C28  C15  C16   180.00   0.0  0
 E37  CONST_40  H14  C19  C18  C16     0.00   0.0  0
 E37  CONST_41  H15  C29  S7   C18   180.00   0.0  0
 E37  CONST_42  H20  C26  C21  C20     0.00   0.0  0
 E37  CONST_43  H16  C22  C21  C20     0.00   0.0  0
 E37  CONST_44  H19  C25  C26  C21   180.00   0.0  0
 E37  CONST_45  H17  C23  C22  C21   180.00   0.0  0
 E37  CONST_46  H18  C24  C23  C22   180.00   0.0  0
 E37  CONST_47  C27  C11  N2   C7    180.00   0.0  0
 E37  CONST_48  H9   N2   C11  C27     0.00   0.0  0
 E37  CONST_49  O2   C11  N2   C7      0.00   0.0  0
 E37  CONST_50  H1   N1   C6   O1      0.00   0.0  0
 E37  CONST_51  H2   N1   C6   O1    180.00   0.0  0
 E37  Var_01    C28  C27  C11  N2     27.25  30.0  2
 E37  Var_02    C10  C9   C8   C7   -176.77  30.0  1
 E37  Var_03    O4   C10  C9   C8      5.45  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
 E37  chir_01  C7  C8  C6  N2  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
 E37  plan-1  C16  0.020
 E37  plan-1  C18  0.020
 E37  plan-1  C19  0.020
 E37  plan-1  C20  0.020
 E37  plan-1  C29  0.020
 E37  plan-1  S7   0.020
 E37  plan-1  C21  0.020
 E37  plan-1  H14  0.020
 E37  plan-1  H15  0.020
 E37  plan-2  C11  0.020
 E37  plan-2  C27  0.020
 E37  plan-2  C28  0.020
 E37  plan-2  C15  0.020
 E37  plan-2  C16  0.020
 E37  plan-2  C17  0.020
 E37  plan-2  C14  0.020
 E37  plan-2  C18  0.020
 E37  plan-2  H10  0.020
 E37  plan-2  H11  0.020
 E37  plan-2  H12  0.020
 E37  plan-2  H13  0.020
 E37  plan-3  C20  0.020
 E37  plan-3  C21  0.020
 E37  plan-3  C22  0.020
 E37  plan-3  C23  0.020
 E37  plan-3  C24  0.020
 E37  plan-3  C25  0.020
 E37  plan-3  C26  0.020
 E37  plan-3  H16  0.020
 E37  plan-3  H17  0.020
 E37  plan-3  H18  0.020
 E37  plan-3  H19  0.020
 E37  plan-3  H20  0.020
 E37  plan-4  O1   0.020
 E37  plan-4  C6   0.020
 E37  plan-4  N1   0.020
 E37  plan-4  C7   0.020
 E37  plan-4  H1   0.020
 E37  plan-4  H2   0.020
 E37  plan-5  C7   0.020
 E37  plan-5  N2   0.020
 E37  plan-5  C11  0.020
 E37  plan-5  O2   0.020
 E37  plan-5  C27  0.020
 E37  plan-5  H9   0.020
 E37  plan-6  C9   0.020
 E37  plan-6  C10  0.020
 E37  plan-6  O4E  0.020
 E37  plan-6  O4   0.020

