# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 12 17:14:02 2022
#   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  53  32  .  2022-03-18  2022-03-18
;
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  -0.769  15.8251  46.2631  63.4458
 G71  C2   C  CR6    0   0.622  16.8759  46.5714  62.6428
 G71  N3   N  N      0  -0.547  16.8372  47.4632  61.6811
 G71  C4   C  CR6    0   0.391  15.7000  48.1861  61.4078
 G71  N5   N  NR15   0  -0.707  13.5070  46.8243  63.8719
 G71  C6   C  CR5    0   0.363  12.5829  47.6973  63.3150
 G71  C7   C  CR15   0  -0.472  13.2017  48.3700  62.3003
 G71  C8   C  CR56   0  -0.196  14.5481  47.8938  62.2260
 G71  C9   C  CR56   0   0.592  14.6770  46.9479  63.2176
 G71  O10  O  O      0  -0.512  15.6942  49.0329  60.5126
 G71  N11  N  NH2    0  -0.860  18.0073  45.8686  62.8538
 G71  S12  S  S2     0   0.216  13.8824  48.0525  67.4970
 G71  C13  C  CR5    0  -0.328  15.5545  48.4759  67.4817
 G71  C14  C  CR15   0  -0.169  15.7064  49.8129  67.2421
 G71  C15  C  CR15   0  -0.211  14.4761  50.4890  67.0823
 G71  C16  C  CR5    0  -0.133  13.3866  49.6674  67.1790
 G71  O18  O  O      0  -0.479  17.7740  47.8061  67.1626
 G71  N19  N  NH1    0  -0.663  16.3710  46.2731  68.0422
 G71  C20  C  CH1    0  -0.132  17.2149  45.1313  67.7276
 G71  C21  C  CH2    0  -0.450  16.7055  43.9106  68.4890
 G71  C22  C  CH2    0  -0.585  17.5607  42.6726  68.2733
 G71  C23  C  C      0   0.412  17.1531  41.4408  69.1090
 G71  O24  O  O      0  -0.620  17.9997  40.5266  69.1729
 G71  O25  O  OC    -1  -0.604  16.0173  41.4445  69.6244
 G71  C26  C  C      0   0.486  17.1931  44.8959  66.2023
 G71  O27  O  OC    -1  -0.564  18.2703  44.7324  65.6077
 G71  O28  O  O      0  -0.613  16.0475  44.8991  65.6805
 G71  C29  C  CH2    0  -0.520  11.1922  47.7754  63.8447
 G71  C30  C  CH2    0  -0.446  11.1216  48.2289  65.3066
 G71  C31  C  CH2    0  -0.423  11.5086  49.6915  65.5040
 G71  C32  C  CH2    0  -0.513  11.9585  50.0340  66.9328
 G71  H2   H  HNR5   0   0.410  13.3327  46.2019  64.6457
 G71  H3   H  HCR5   0   0.240  12.7413  49.1197  61.6757
 G71  H4   H  HNH2   0   0.387  18.8338  46.2139  62.3969
 G71  H5   H  HNH2   0   0.408  18.1464  45.3777  63.7360
 G71  H6   H  HCR5   0   0.267  16.6725  50.2919  67.1728
 G71  H7   H  HCR5   0   0.263  14.3895  51.5480  66.8814
 G71  H8   H  HNH1   0   0.392  15.4220  46.0615  68.3111
 G71  H9   H  HCH1   0   0.236  18.2378  45.3470  68.0432
 G71  H10  H  HCH2   0   0.227  16.6808  44.1576  69.5540
 G71  H11  H  HCH2   0   0.216  15.6722  43.7125  68.1922
 G71  H12  H  HCH2   0   0.227  17.5327  42.3729  67.2193
 G71  H13  H  HCH2   0   0.212  18.6108  42.9056  68.4759
 G71  H16  H  HCH2   0   0.247  10.6233  48.4606  63.2126
 G71  H17  H  HCH2   0   0.250  10.7058  46.7992  63.7535
 G71  H18  H  HCH2   0   0.240  10.1068  48.0719  65.6802
 G71  H19  H  HCH2   0   0.222  11.7558  47.5718  65.9077
 G71  H20  H  HCH2   0   0.233  12.3072  49.9730  64.8119
 G71  H21  H  HCH2   0   0.239  10.6516  50.3185  65.2464
 G71  H22  H  HCH2   0   0.265  11.8693  51.1099  67.0921
 G71  H23  H  HCH2   0   0.255  11.2968  49.5567  67.6603
 G71  H24  H  HNR6   0   0.452  15.9270  45.6179  64.2791
 G71  C17  C  C      0   0.545  16.6565  47.4959  67.5549

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    1.348  0.020  1.348
 G71  N3   C2   double    1.312  0.020  1.312
 G71  N3   C4   single    1.375  0.020  1.375
 G71  C2   N1   single    1.358  0.020  1.358
 G71  O10  C4   double    1.232  0.020  1.232
 G71  C4   C8   single    1.443  0.020  1.443
 G71  N1   C9   single    1.356  0.020  1.356
 G71  C8   C9   aromatic  1.376  0.020  1.376
 G71  C8   C7   aromatic  1.430  0.020  1.430
 G71  C9   N5   aromatic  1.346  0.020  1.346
 G71  C7   C6   aromatic  1.366  0.020  1.366
 G71  N5   C6   aromatic  1.388  0.020  1.388
 G71  C6   C29  single    1.490  0.020  1.490
 G71  C29  C30  single    1.532  0.020  1.532
 G71  C30  C31  single    1.526  0.020  1.526
 G71  C31  C32  single    1.537  0.020  1.537
 G71  O28  C26  deloc     1.259  0.020  1.259
 G71  C32  C16  single    1.495  0.020  1.495
 G71  C16  C15  aromatic  1.368  0.020  1.368
 G71  C16  S12  aromatic  1.719  0.020  1.719
 G71  C15  C14  aromatic  1.413  0.020  1.413
 G71  S12  C13  aromatic  1.725  0.020  1.725
 G71  C26  O27  deloc     1.241  0.020  1.241
 G71  C26  C20  single    1.544  0.020  1.544
 G71  C14  C13  aromatic  1.367  0.020  1.367
 G71  C13  C17  single    1.477  0.020  1.477
 G71  C17  N19  single    1.347  0.020  1.347
 G71  C17  O18  double    1.224  0.020  1.224
 G71  N19  C20  single    1.454  0.020  1.454
 G71  C20  C21  single    1.526  0.020  1.526
 G71  C21  C22  single    1.520  0.020  1.520
 G71  C22  C23  single    1.543  0.020  1.543
 G71  C23  O24  deloc     1.248  0.020  1.248
 G71  C23  O25  deloc     1.247  0.020  1.247
 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    0.890  0.020  1.040
 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  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   121.44  3.000
 G71  H24  N1   C2   121.95  3.000
 G71  C9   N1   C2   116.17  3.000
 G71  N11  C2   N3   119.58  3.000
 G71  N3   C2   N1   124.39  3.000
 G71  N11  C2   N1   116.00  3.000
 G71  C4   N3   C2   121.84  3.000
 G71  O10  C4   C8   123.19  3.000
 G71  C8   C4   N3   116.17  3.000
 G71  O10  C4   N3   120.64  3.000
 G71  H2   N5   C9   125.45  3.000
 G71  H2   N5   C6   125.53  3.000
 G71  C9   N5   C6   109.02  3.000
 G71  C29  C6   C7   131.39  3.000
 G71  C29  C6   N5   120.78  3.000
 G71  C7   C6   N5   107.84  3.000
 G71  H3   C7   C8   127.09  3.000
 G71  H3   C7   C6   125.38  3.000
 G71  C8   C7   C6   107.53  3.000
 G71  C9   C8   C7   106.24  3.000
 G71  C7   C8   C4   135.53  3.000
 G71  C9   C8   C4   118.23  3.000
 G71  C8   C9   N5   109.38  3.000
 G71  N5   C9   N1   127.42  3.000
 G71  C8   C9   N1   123.20  3.000
 G71  H5   N11  H4   116.53  3.000
 G71  H5   N11  C2   120.06  3.000
 G71  H4   N11  C2   116.07  3.000
 G71  C16  S12  C13   92.71  3.000
 G71  C17  C13  C14  125.10  3.000
 G71  C17  C13  S12  124.07  3.000
 G71  C14  C13  S12  110.45  3.000
 G71  H6   C14  C15  124.00  3.000
 G71  H6   C14  C13  122.97  3.000
 G71  C15  C14  C13  113.03  3.000
 G71  H7   C15  C16  122.52  3.000
 G71  H7   C15  C14  124.01  3.000
 G71  C16  C15  C14  113.46  3.000
 G71  C32  C16  C15  127.01  3.000
 G71  C15  C16  S12  110.34  3.000
 G71  C32  C16  S12  122.43  3.000
 G71  H8   N19  C20  116.03  3.000
 G71  H8   N19  C17  119.10  3.000
 G71  C20  N19  C17  120.77  3.000
 G71  H9   C20  C26  109.21  3.000
 G71  H9   C20  C21  109.06  3.000
 G71  C26  C20  C21  111.49  3.000
 G71  H9   C20  N19  109.02  3.000
 G71  C21  C20  N19  109.05  3.000
 G71  C26  C20  N19  108.98  3.000
 G71  H11  C21  H10  106.50  3.000
 G71  H11  C21  C22  110.22  3.000
 G71  H10  C21  C22  109.56  3.000
 G71  H11  C21  C20  108.97  3.000
 G71  H10  C21  C20  108.22  3.000
 G71  C22  C21  C20  113.13  3.000
 G71  H13  C22  H12  105.12  3.000
 G71  H13  C22  C23  108.85  3.000
 G71  H12  C22  C23  107.20  3.000
 G71  H13  C22  C21  109.88  3.000
 G71  H12  C22  C21  110.16  3.000
 G71  C23  C22  C21  115.13  3.000
 G71  O25  C23  O24  126.79  3.000
 G71  O25  C23  C22  117.51  3.000
 G71  O24  C23  C22  115.68  3.000
 G71  O28  C26  O27  126.27  3.000
 G71  O27  C26  C20  118.76  3.000
 G71  O28  C26  C20  114.97  3.000
 G71  H17  C29  H16  106.25  3.000
 G71  H17  C29  C30  108.85  3.000
 G71  H16  C29  C30  110.04  3.000
 G71  H17  C29  C6   109.77  3.000
 G71  H16  C29  C6   108.25  3.000
 G71  C30  C29  C6   113.43  3.000
 G71  H19  C30  H18  105.33  3.000
 G71  H19  C30  C31  110.96  3.000
 G71  H18  C30  C31  109.21  3.000
 G71  H19  C30  C29  108.66  3.000
 G71  H18  C30  C29  109.06  3.000
 G71  C31  C30  C29  113.30  3.000
 G71  H21  C31  H20  106.01  3.000
 G71  H21  C31  C32  108.72  3.000
 G71  H20  C31  C32  108.50  3.000
 G71  H21  C31  C30  108.70  3.000
 G71  H20  C31  C30  110.50  3.000
 G71  C32  C31  C30  114.10  3.000
 G71  H23  C32  H22  106.49  3.000
 G71  H23  C32  C31  110.14  3.000
 G71  H22  C32  C31  109.37  3.000
 G71  H23  C32  C16  111.20  3.000
 G71  H22  C32  C16  107.20  3.000
 G71  C31  C32  C16  112.22  3.000
 G71  N19  C17  O18  122.65  3.000
 G71  O18  C17  C13  119.81  3.000
 G71  N19  C17  C13  117.53  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_29  H8   N19  C17  C13     0.00   0.0  0
 G71  Var_01    C30  C29  C6   N5     62.05  30.0  2
 G71  Var_02    C31  C32  C16  S12   -78.50  30.0  2
 G71  Var_03    N19  C17  C13  S12   -19.95  30.0  2
 G71  Var_04    C31  C30  C29  C6     69.31  30.0  3
 G71  Var_05    C30  C31  C32  C16    81.44  30.0  2
 G71  Var_06    C23  C22  C21  C20   175.36  30.0  3
 G71  Var_07    O24  C23  C22  C21  -164.77  30.0  3
 G71  Var_08    C32  C31  C30  C29  -158.14  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-5  C20  0.020
 G71  plan-5  C26  0.020
 G71  plan-5  O27  0.020
 G71  plan-5  O28  0.020

