# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 05:41:34 2021
#   Inital geometry file: a 142 line input string
#   Ligand name: N-({5-[4-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl)butyl]thiophen-2-yl}carbonyl)-L-glutamic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=NC(=O)c2cc(CCCCc3sc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)[nH]c2N1
#
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
 G71  G71  'N-({5-[4-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl)butyl]thiophen-2-yl}carbonyl)-L-glutamic acid'  ligand  55  32  .  2022-03-18  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_G71
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
 G71  N1   N  NR16  0  -0.732  15.4224  48.2499  61.0191
 G71  C2   C  CR6   0   0.659  15.7486  49.0134  59.9385
 G71  N3   N  N     0  -0.540  14.9430  49.8835  59.3926
 G71  C4   C  CR6   0   0.407  13.6789  50.1186  59.8835
 G71  N5   N  NR15  0  -0.708  13.6333  47.8128  62.6089
 G71  C6   C  CR5   0   0.368  12.3542  48.3127  62.8061
 G71  C7   C  CR15  0  -0.466  12.1195  49.2573  61.8499
 G71  C8   C  CR56  0  -0.197  13.2896  49.3423  61.0350
 G71  C9   C  CR56  0   0.622  14.1834  48.4350  61.5526
 G71  O10  O  O     0  -0.507  12.9457  50.9478  59.3480
 G71  N11  N  NH2   0  -0.828  16.9929  48.8578  59.4533
 G71  S12  S  S2    0   0.236  14.4511  47.5015  68.1189
 G71  C13  C  CR5   0  -0.334  16.1608  47.4339  67.9020
 G71  C14  C  CR15  0  -0.162  16.6011  48.5284  67.2102
 G71  C15  C  CR15  0  -0.209  15.5565  49.4069  66.8462
 G71  C16  C  CR5   0  -0.137  14.3253  48.9884  67.2709
 G71  O18  O  O     0  -0.481  18.2327  46.4979  68.5048
 G71  N19  N  NH1   0  -0.681  16.4134  45.2138  68.7941
 G71  C20  C  CH1   0  -0.133  17.1886  44.1200  69.3219
 G71  C21  C  CH2   0  -0.497  16.2408  42.9649  69.6610
 G71  C22  C  CH2   0  -0.573  16.9402  41.8123  70.3732
 G71  C23  C  C     0   0.549  16.0368  40.6720  70.7639
 G71  O24  O  O     0  -0.447  16.3733  39.5138  70.7553
 G71  O25  O  OH1   0  -0.589  14.8347  41.0734  71.1567
 G71  C26  C  C     0   0.536  18.2258  43.6762  68.2979
 G71  O27  O  OH1   0  -0.585  19.3721  43.3368  68.8671
 G71  O28  O  O     0  -0.435  18.0061  43.5944  67.1178
 G71  C29  C  CH2   0  -0.518  11.5001  47.8223  63.9229
 G71  C30  C  CH2   0  -0.444  12.1266  48.0023  65.3089
 G71  C31  C  CH2   0  -0.414  12.4640  49.4497  65.6304
 G71  C32  C  CH2   0  -0.508  13.0039  49.6519  67.0501
 G71  H2   H  HNR5  0   0.417  14.0735  47.0985  63.1676
 G71  H3   H  HCR5  0   0.248  11.2121  49.8311  61.7454
 G71  H4   H  HNH2  0   0.407  17.1971  49.2820  58.5649
 G71  H5   H  HNH2  0   0.409  17.5545  48.0641  59.7104
 G71  H6   H  HCR5  0   0.271  17.6414  48.6927  66.9680
 G71  H7   H  HCR5  0   0.266  15.7054  50.3249  66.2946
 G71  H8   H  HNH1  0   0.411  15.4515  45.0378  68.5484
 G71  H9   H  HCH1  0   0.288  17.7002  44.4393  70.2341
 G71  H10  H  HCH2  0   0.279  15.4558  43.3741  70.2981
 G71  H11  H  HCH2  0   0.264  15.7615  42.6120  68.7437
 G71  H12  H  HCH2  0   0.278  17.7413  41.3874  69.7697
 G71  H13  H  HCH2  0   0.290  17.4081  42.1792  71.2936
 G71  H14  H  HOH1  0   0.484  14.2994  40.3097  71.4207
 G71  H15  H  HOH1  0   0.484  19.9909  43.0042  68.1990
 G71  H16  H  HCH2  0   0.250  10.5508  48.3594  63.8767
 G71  H17  H  HCH2  0   0.256  11.2630  46.7637  63.7771
 G71  H18  H  HCH2  0   0.236  11.4242  47.6149  66.0525
 G71  H19  H  HCH2  0   0.222  13.0220  47.3787  65.3913
 G71  H20  H  HCH2  0   0.233  13.1965  49.8340  64.9156
 G71  H21  H  HCH2  0   0.234  11.5686  50.0672  65.5169
 G71  H22  H  HCH2  0   0.270  13.1245  50.7212  67.2355
 G71  H23  H  HCH2  0   0.253  12.2707  49.2933  67.7766
 G71  H24  H  HNR6  0   0.431  16.0780  47.5947  61.4182
 G71  C17  C  C     0   0.564  17.0201  46.3570  68.4170

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
 G71  N11  C2   single    1.345  0.020  1.345
 G71  N3   C2   double    1.305  0.020  1.305
 G71  N3   C4   single    1.376  0.020  1.376
 G71  C2   N1   single    1.363  0.020  1.363
 G71  O10  C4   double    1.230  0.020  1.230
 G71  C4   C8   single    1.442  0.020  1.442
 G71  N1   C9   single    1.362  0.020  1.362
 G71  C8   C9   aromatic  1.375  0.020  1.375
 G71  C8   C7   aromatic  1.428  0.020  1.428
 G71  C9   N5   aromatic  1.344  0.020  1.344
 G71  C7   C6   aromatic  1.364  0.020  1.364
 G71  N5   C6   aromatic  1.387  0.020  1.387
 G71  C6   C29  single    1.489  0.020  1.489
 G71  C29  C30  single    1.532  0.020  1.532
 G71  C30  C31  single    1.521  0.020  1.521
 G71  C31  C32  single    1.532  0.020  1.532
 G71  O28  C26  double    1.203  0.020  1.203
 G71  C32  C16  single    1.495  0.020  1.495
 G71  C16  C15  aromatic  1.368  0.020  1.368
 G71  C16  S12  aromatic  1.716  0.020  1.716
 G71  C15  C14  aromatic  1.413  0.020  1.413
 G71  S12  C13  aromatic  1.725  0.020  1.725
 G71  C26  O27  single    1.324  0.020  1.324
 G71  C26  C20  single    1.524  0.020  1.524
 G71  C14  C13  aromatic  1.368  0.020  1.368
 G71  C13  C17  single    1.471  0.020  1.471
 G71  C17  N19  single    1.348  0.020  1.348
 G71  C17  O18  double    1.224  0.020  1.224
 G71  N19  C20  single    1.441  0.020  1.441
 G71  C20  C21  single    1.532  0.020  1.532
 G71  C21  C22  single    1.525  0.020  1.525
 G71  C22  C23  single    1.506  0.020  1.506
 G71  C23  O24  double    1.206  0.020  1.206
 G71  C23  O25  single    1.327  0.020  1.327
 G71  N5   H2   single    0.860  0.020  1.020
 G71  C7   H3   single    0.930  0.020  1.080
 G71  N11  H4   single    0.890  0.020  1.040
 G71  N11  H5   single    0.890  0.020  1.040
 G71  C14  H6   single    0.930  0.020  1.080
 G71  C15  H7   single    0.930  0.020  1.080
 G71  N19  H8   single    0.860  0.020  1.020
 G71  C20  H9   single    0.970  0.020  1.090
 G71  C21  H10  single    0.970  0.020  1.090
 G71  C21  H11  single    0.970  0.020  1.090
 G71  C22  H12  single    0.970  0.020  1.090
 G71  C22  H13  single    0.970  0.020  1.090
 G71  O25  H14  single    0.850  0.020  0.980
 G71  O27  H15  single    0.850  0.020  0.980
 G71  C29  H16  single    0.970  0.020  1.090
 G71  C29  H17  single    0.970  0.020  1.090
 G71  C30  H18  single    0.970  0.020  1.090
 G71  C30  H19  single    0.970  0.020  1.090
 G71  C31  H20  single    0.970  0.020  1.090
 G71  C31  H21  single    0.970  0.020  1.090
 G71  C32  H22  single    0.970  0.020  1.090
 G71  C32  H23  single    0.970  0.020  1.090
 G71  N1   H24  single    0.860  0.020  1.020

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
 G71  H24  N1   C9   121.63  3.000
 G71  H24  N1   C2   121.46  3.000
 G71  C9   N1   C2   116.90  3.000
 G71  N11  C2   N3   119.82  3.000
 G71  N3   C2   N1   123.87  3.000
 G71  N11  C2   N1   116.29  3.000
 G71  C4   N3   C2   122.11  3.000
 G71  O10  C4   C8   123.35  3.000
 G71  C8   C4   N3   116.15  3.000
 G71  O10  C4   N3   120.50  3.000
 G71  H2   N5   C9   125.81  3.000
 G71  H2   N5   C6   125.39  3.000
 G71  C9   N5   C6   108.80  3.000
 G71  C29  C6   C7   130.92  3.000
 G71  C29  C6   N5   121.11  3.000
 G71  C7   C6   N5   107.97  3.000
 G71  H3   C7   C8   127.02  3.000
 G71  H3   C7   C6   125.51  3.000
 G71  C8   C7   C6   107.46  3.000
 G71  C9   C8   C7   106.17  3.000
 G71  C7   C8   C4   135.12  3.000
 G71  C9   C8   C4   118.71  3.000
 G71  C8   C9   N5   109.60  3.000
 G71  N5   C9   N1   128.14  3.000
 G71  C8   C9   N1   122.26  3.000
 G71  H5   N11  H4   116.45  3.000
 G71  H5   N11  C2   121.05  3.000
 G71  H4   N11  C2   117.26  3.000
 G71  C16  S12  C13   92.55  3.000
 G71  C17  C13  C14  125.10  3.000
 G71  C17  C13  S12  124.32  3.000
 G71  C14  C13  S12  110.57  3.000
 G71  H6   C14  C15  124.02  3.000
 G71  H6   C14  C13  123.02  3.000
 G71  C15  C14  C13  112.95  3.000
 G71  H7   C15  C16  122.82  3.000
 G71  H7   C15  C14  123.89  3.000
 G71  C16  C15  C14  113.28  3.000
 G71  C32  C16  C15  127.87  3.000
 G71  C15  C16  S12  110.64  3.000
 G71  C32  C16  S12  121.48  3.000
 G71  H8   N19  C20  118.04  3.000
 G71  H8   N19  C17  120.61  3.000
 G71  C20  N19  C17  120.27  3.000
 G71  H9   C20  C26  109.10  3.000
 G71  H9   C20  C21  108.96  3.000
 G71  C26  C20  C21  110.50  3.000
 G71  H9   C20  N19  109.61  3.000
 G71  C21  C20  N19  108.70  3.000
 G71  C26  C20  N19  109.95  3.000
 G71  H11  C21  H10  107.20  3.000
 G71  H11  C21  C22  110.42  3.000
 G71  H10  C21  C22  109.93  3.000
 G71  H11  C21  C20  109.19  3.000
 G71  H10  C21  C20  106.96  3.000
 G71  C22  C21  C20  112.92  3.000
 G71  H13  C22  H12  106.38  3.000
 G71  H13  C22  C23  106.96  3.000
 G71  H12  C22  C23  106.83  3.000
 G71  H13  C22  C21  109.58  3.000
 G71  H12  C22  C21  111.93  3.000
 G71  C23  C22  C21  114.73  3.000
 G71  O25  C23  O24  123.05  3.000
 G71  O25  C23  C22  113.02  3.000
 G71  O24  C23  C22  123.90  3.000
 G71  H14  O25  C23  110.03  3.000
 G71  O28  C26  O27  124.22  3.000
 G71  O27  C26  C20  112.03  3.000
 G71  O28  C26  C20  123.69  3.000
 G71  H15  O27  C26  110.14  3.000
 G71  H17  C29  H16  106.37  3.000
 G71  H17  C29  C30  108.83  3.000
 G71  H16  C29  C30  109.64  3.000
 G71  H17  C29  C6   110.06  3.000
 G71  H16  C29  C6   107.76  3.000
 G71  C30  C29  C6   113.92  3.000
 G71  H19  C30  H18  105.82  3.000
 G71  H19  C30  C31  110.18  3.000
 G71  H18  C30  C31  109.63  3.000
 G71  H19  C30  C29  109.62  3.000
 G71  H18  C30  C29  108.11  3.000
 G71  C31  C30  C29  113.20  3.000
 G71  H21  C31  H20  106.39  3.000
 G71  H21  C31  C32  108.06  3.000
 G71  H20  C31  C32  108.87  3.000
 G71  H21  C31  C30  109.50  3.000
 G71  H20  C31  C30  110.19  3.000
 G71  C32  C31  C30  113.56  3.000
 G71  H23  C32  H22  106.41  3.000
 G71  H23  C32  C31  109.66  3.000
 G71  H22  C32  C31  109.00  3.000
 G71  H23  C32  C16  110.44  3.000
 G71  H22  C32  C16  108.17  3.000
 G71  C31  C32  C16  112.93  3.000
 G71  N19  C17  O18  121.56  3.000
 G71  O18  C17  C13  121.31  3.000
 G71  N19  C17  C13  117.13  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
 G71  CONST_01  C7   C8   C9   N5      0.00   0.0  0
 G71  CONST_02  C8   C7   C6   N5      0.00   0.0  0
 G71  CONST_03  C9   C8   C7   C6      0.00   0.0  0
 G71  CONST_04  C8   C9   N5   C6      0.00   0.0  0
 G71  CONST_05  C9   N5   C6   C7      0.00   0.0  0
 G71  CONST_06  C14  C15  C16  S12     0.00   0.0  0
 G71  CONST_07  C15  C14  C13  S12     0.00   0.0  0
 G71  CONST_08  C15  C16  S12  C13     0.00   0.0  0
 G71  CONST_09  C16  C15  C14  C13     0.00   0.0  0
 G71  CONST_10  C16  S12  C13  C14     0.00   0.0  0
 G71  CONST_11  C4   N3   C2   N1      0.00   0.0  0
 G71  CONST_12  C9   N1   C2   N3      0.00   0.0  0
 G71  CONST_13  C29  C6   C7   C8    180.00   0.0  0
 G71  CONST_14  C29  C6   N5   C9    180.00   0.0  0
 G71  CONST_15  C32  C16  S12  C13   180.00   0.0  0
 G71  CONST_16  C32  C16  C15  C14   180.00   0.0  0
 G71  CONST_17  C17  C13  C14  C15   180.00   0.0  0
 G71  CONST_18  C17  C13  S12  C16   180.00   0.0  0
 G71  CONST_19  N11  C2   N3   C4    180.00   0.0  0
 G71  CONST_20  N11  C2   N1   C9    180.00   0.0  0
 G71  CONST_21  H2   N5   C9   N1      0.00   0.0  0
 G71  CONST_22  H3   C7   C8   C4      0.00   0.0  0
 G71  CONST_23  H7   C15  C16  S12   180.00   0.0  0
 G71  CONST_24  H6   C14  C13  S12   180.00   0.0  0
 G71  CONST_25  H24  N1   C2   N3    180.00   0.0  0
 G71  CONST_26  H4   N11  C2   N1    180.00   0.0  0
 G71  CONST_28  C20  N19  C17  C13   180.00   0.0  0
 G71  CONST_29  H8   N19  C17  C13     0.00   0.0  0
 G71  CONST_30  C20  N19  C17  O18     0.00   0.0  0
 G71  CONST_31  H15  O27  C26  C20   180.00   0.0  0
 G71  CONST_32  H14  O25  C23  C22   180.00   0.0  0
 G71  Var_01    C30  C29  C6   N5     57.92  30.0  2
 G71  Var_02    C31  C32  C16  S12  -102.18  30.0  1
 G71  Var_03    N19  C17  C13  S12    16.41  30.0  2
 G71  Var_04    C31  C30  C29  C6     58.27  30.0  3
 G71  Var_05    C30  C31  C32  C16    65.44  30.0  1
 G71  Var_06    C23  C22  C21  C20   178.20  30.0  3
 G71  Var_07    O24  C23  C22  C21   144.96  30.0  3
 G71  Var_08    C32  C31  C30  C29   176.12  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
 G71  chir_01  C20  C26  N19  C21  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
 G71  plan-1  S12  0.020
 G71  plan-1  C13  0.020
 G71  plan-1  C14  0.020
 G71  plan-1  C15  0.020
 G71  plan-1  C16  0.020
 G71  plan-1  C32  0.020
 G71  plan-1  H6   0.020
 G71  plan-1  H7   0.020
 G71  plan-1  C17  0.020
 G71  plan-2  N1   0.020
 G71  plan-2  C2   0.020
 G71  plan-2  N3   0.020
 G71  plan-2  C4   0.020
 G71  plan-2  N5   0.020
 G71  plan-2  C6   0.020
 G71  plan-2  C7   0.020
 G71  plan-2  C8   0.020
 G71  plan-2  C9   0.020
 G71  plan-2  O10  0.020
 G71  plan-2  N11  0.020
 G71  plan-2  C29  0.020
 G71  plan-2  H2   0.020
 G71  plan-2  H3   0.020
 G71  plan-2  H4   0.020
 G71  plan-2  H5   0.020
 G71  plan-2  H24  0.020
 G71  plan-3  C13  0.020
 G71  plan-3  O18  0.020
 G71  plan-3  N19  0.020
 G71  plan-3  C20  0.020
 G71  plan-3  H8   0.020
 G71  plan-3  C17  0.020
 G71  plan-4  C22  0.020
 G71  plan-4  C23  0.020
 G71  plan-4  O24  0.020
 G71  plan-4  O25  0.020
 G71  plan-4  H14  0.020
 G71  plan-5  C20  0.020
 G71  plan-5  C26  0.020
 G71  plan-5  O27  0.020
 G71  plan-5  O28  0.020
 G71  plan-5  H15  0.020

