# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Sep 22 01:25:46 2022
#   Inital geometry file: a 98 line input string
#   Ligand name: 2-({[(8R)-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino}methyl)-1-benzofuran-7-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1cccc2cc(CNC(=O)c3cnn4cccnc34)oc12
#
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
 B7L  B7L  "2-({[(8R)-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino}methyl)-1-benzofuran-7-carboxylic acid"  ligand  37  25  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_B7L
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
 B7L  C13  C  CR16  0  -0.253  -21.2997  -24.2840   0.8909
 B7L  C18  C  CR15  0  -0.003  -14.2383  -18.4988   0.4052
 B7L  C15  C  C     0   0.530  -19.7636  -21.4659   2.8729
 B7L  C21  C  CR56  0   0.648  -14.0241  -20.2763  -0.8742
 B7L  C22  C  CR16  0   0.094  -11.7288  -20.6725  -0.3921
 B7L  C23  C  CR16  0  -0.403  -11.7888  -21.7450  -1.2264
 B7L  C24  C  CR16  0  -0.017  -13.0144  -22.0368  -1.8654
 B7L  C11  C  CR6   0  -0.179  -20.1469  -22.2984   1.7102
 B7L  C12  C  CR16  0  -0.286  -20.9082  -23.4447   1.9309
 B7L  C1   C  CR5   0  -0.371  -14.9575  -19.3258  -0.4689
 B7L  C2   C  C     0   0.510  -16.3714  -19.1803  -0.8324
 B7L  N3   N  NH1   0  -0.670  -16.8289  -20.0736  -1.7351
 B7L  O4   O  O     0  -0.482  -17.0605  -18.2918  -0.3484
 B7L  C5   C  CH2   0  -0.415  -18.2031  -20.1271  -2.1690
 B7L  C6   C  CR5   0   0.382  -18.9876  -21.1595  -1.4389
 B7L  O7   O  O     0  -0.440  -19.0827  -21.0067  -0.0878
 B7L  C8   C  CR56  0   0.387  -19.8025  -22.0393   0.3848
 B7L  C9   C  CR56  0   0.075  -20.1859  -22.8707  -0.6745
 B7L  C10  C  CR15  0  -0.403  -19.6318  -22.2680  -1.8537
 B7L  C14  C  CR16  0  -0.329  -20.9440  -24.0096  -0.4197
 B7L  O16  O  OH1   0  -0.587  -19.0295  -20.4138   2.5433
 B7L  O17  O  O     0  -0.430  -20.0853  -21.7218   4.0078
 B7L  N19  N  N     0  -0.292  -12.9793  -18.8662   0.5530
 B7L  N20  N  N     0  -0.357  -12.8536  -19.9465  -0.2244
 B7L  N25  N  N     0  -0.451  -14.1002  -21.3279  -1.6979
 B7L  H31  H  HCR6  0   0.264  -21.8895  -25.1622   1.1160
 B7L  H35  H  HCR6  0   0.333  -10.8501  -20.3520   0.1488
 B7L  H36  H  HCR6  0   0.303  -10.9164  -22.3573  -1.3937
 B7L  H37  H  HCR6  0   0.289  -13.0819  -22.8871  -2.5331
 B7L  H30  H  HCR6  0   0.269  -21.2003  -23.6879   2.9435
 B7L  H26  H  HNH1  0   0.412  -16.2055  -20.8002  -2.0618
 B7L  H27  H  HCH2  0   0.278  -18.6551  -19.1426  -2.0429
 B7L  H28  H  HCH2  0   0.289  -18.2368  -20.3624  -3.2328
 B7L  H29  H  HCR5  0   0.270  -19.7035  -22.6210  -2.8698
 B7L  H32  H  HCR6  0   0.267  -21.2476  -24.6653  -1.2254
 B7L  H33  H  HOH1  0   0.484  -18.8047  -19.9097   3.3402
 B7L  H34  H  HCR5  0   0.285  -14.6088  -17.6355   0.9370

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
 B7L  C5   N3   single    1.442  0.020  1.442
 B7L  C5   C6   single    1.488  0.020  1.488
 B7L  C10  C6   aromatic  1.348  0.020  1.348
 B7L  C10  C9   aromatic  1.436  0.020  1.436
 B7L  N3   C2   single    1.350  0.020  1.350
 B7L  O4   C2   double    1.224  0.020  1.224
 B7L  C2   C1   single    1.467  0.020  1.467
 B7L  C6   O7   aromatic  1.363  0.020  1.363
 B7L  C18  C1   aromatic  1.402  0.020  1.402
 B7L  C18  N19  aromatic  1.320  0.020  1.320
 B7L  C1   C21  aromatic  1.392  0.020  1.392
 B7L  N19  N20  aromatic  1.337  0.020  1.337
 B7L  C9   C14  aromatic  1.392  0.020  1.392
 B7L  C9   C8   aromatic  1.400  0.020  1.400
 B7L  C21  N20  aromatic  1.379  0.020  1.379
 B7L  C21  N25  aromatic  1.338  0.020  1.338
 B7L  C14  C13  aromatic  1.385  0.020  1.385
 B7L  N20  C22  aromatic  1.349  0.020  1.349
 B7L  N25  C24  aromatic  1.308  0.020  1.308
 B7L  C22  C23  aromatic  1.360  0.020  1.360
 B7L  C24  C23  aromatic  1.413  0.020  1.413
 B7L  O7   C8   aromatic  1.344  0.020  1.344
 B7L  C8   C11  aromatic  1.394  0.020  1.394
 B7L  C13  C12  aromatic  1.393  0.020  1.393
 B7L  C11  C12  aromatic  1.394  0.020  1.394
 B7L  C11  C15  single    1.480  0.020  1.480
 B7L  O16  C15  single    1.325  0.020  1.325
 B7L  C15  O17  double    1.207  0.020  1.207
 B7L  C13  H31  single    0.930  0.020  1.080
 B7L  C18  H34  single    0.930  0.020  1.080
 B7L  C22  H35  single    0.930  0.020  1.080
 B7L  C23  H36  single    0.930  0.020  1.080
 B7L  C24  H37  single    0.930  0.020  1.080
 B7L  C12  H30  single    0.930  0.020  1.080
 B7L  N3   H26  single    0.860  0.020  1.020
 B7L  C5   H27  single    0.970  0.020  1.090
 B7L  C5   H28  single    0.970  0.020  1.090
 B7L  C10  H29  single    0.930  0.020  1.080
 B7L  C14  H32  single    0.930  0.020  1.080
 B7L  O16  H33  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
 B7L  H31  C13  C14  119.85  3.000
 B7L  H31  C13  C12  119.16  3.000
 B7L  C14  C13  C12  120.99  3.000
 B7L  H34  C18  N19  119.66  3.000
 B7L  H34  C18  C1   127.07  3.000
 B7L  N19  C18  C1   113.27  3.000
 B7L  O17  C15  O16  123.37  3.000
 B7L  O17  C15  C11  123.38  3.000
 B7L  O16  C15  C11  113.25  3.000
 B7L  N25  C21  N20  121.77  3.000
 B7L  N25  C21  C1   132.65  3.000
 B7L  N20  C21  C1   105.58  3.000
 B7L  H35  C22  N20  117.14  3.000
 B7L  H35  C22  C23  125.22  3.000
 B7L  N20  C22  C23  117.64  3.000
 B7L  H36  C23  C24  120.94  3.000
 B7L  H36  C23  C22  120.47  3.000
 B7L  C24  C23  C22  118.59  3.000
 B7L  H37  C24  N25  116.92  3.000
 B7L  H37  C24  C23  119.67  3.000
 B7L  N25  C24  C23  123.41  3.000
 B7L  C8   C11  C12  116.01  3.000
 B7L  C12  C11  C15  118.66  3.000
 B7L  C8   C11  C15  125.34  3.000
 B7L  H30  C12  C11  118.74  3.000
 B7L  H30  C12  C13  119.19  3.000
 B7L  C11  C12  C13  122.07  3.000
 B7L  C2   C1   C21  129.92  3.000
 B7L  C21  C1   C18  103.90  3.000
 B7L  C2   C1   C18  126.18  3.000
 B7L  O4   C2   N3   123.64  3.000
 B7L  O4   C2   C1   121.10  3.000
 B7L  N3   C2   C1   115.25  3.000
 B7L  H26  N3   C5   117.61  3.000
 B7L  H26  N3   C2   118.84  3.000
 B7L  C5   N3   C2   123.28  3.000
 B7L  H28  C5   H27  107.15  3.000
 B7L  H28  C5   C6   108.22  3.000
 B7L  H27  C5   C6   110.55  3.000
 B7L  H28  C5   N3   109.34  3.000
 B7L  H27  C5   N3   109.07  3.000
 B7L  C6   C5   N3   112.36  3.000
 B7L  C10  C6   O7   111.34  3.000
 B7L  O7   C6   C5   116.44  3.000
 B7L  C10  C6   C5   132.21  3.000
 B7L  C8   O7   C6   107.44  3.000
 B7L  C9   C8   O7   109.68  3.000
 B7L  O7   C8   C11  127.54  3.000
 B7L  C9   C8   C11  122.78  3.000
 B7L  C14  C9   C10  134.77  3.000
 B7L  C14  C9   C8   119.78  3.000
 B7L  C10  C9   C8   105.45  3.000
 B7L  H29  C10  C9   127.67  3.000
 B7L  H29  C10  C6   126.24  3.000
 B7L  C9   C10  C6   106.09  3.000
 B7L  H32  C14  C9   120.82  3.000
 B7L  H32  C14  C13  120.81  3.000
 B7L  C9   C14  C13  118.37  3.000
 B7L  H33  O16  C15  109.69  3.000
 B7L  N20  N19  C18  104.45  3.000
 B7L  N19  N20  C22  125.84  3.000
 B7L  C22  N20  C21  121.36  3.000
 B7L  N19  N20  C21  112.80  3.000
 B7L  C24  N25  C21  117.24  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
 B7L  CONST_01  C10  C9   C14  C13   180.00   0.0  0
 B7L  CONST_02  C8   C9   C14  C13     0.00   0.0  0
 B7L  CONST_03  C8   C11  C12  C13     0.00   0.0  0
 B7L  CONST_04  N20  C21  C1   C18     0.00   0.0  0
 B7L  CONST_05  N25  C21  C1   C18   180.00   0.0  0
 B7L  CONST_06  C21  N20  N19  C18     0.00   0.0  0
 B7L  CONST_07  C22  N20  N19  C18   180.00   0.0  0
 B7L  CONST_08  N19  C18  C1   C21     0.00   0.0  0
 B7L  CONST_09  C23  C22  N20  C21     0.00   0.0  0
 B7L  CONST_10  C23  C24  N25  C21     0.00   0.0  0
 B7L  CONST_11  C1   C21  N20  C22   180.00   0.0  0
 B7L  CONST_12  N25  C21  N20  C22     0.00   0.0  0
 B7L  CONST_13  N25  C24  C23  C22     0.00   0.0  0
 B7L  CONST_14  N19  N20  C22  C23   180.00   0.0  0
 B7L  CONST_15  C1   C21  N25  C24   180.00   0.0  0
 B7L  CONST_16  N20  C21  N25  C24     0.00   0.0  0
 B7L  CONST_17  N20  C22  C23  C24     0.00   0.0  0
 B7L  CONST_18  C10  C9   C8   C11   180.00   0.0  0
 B7L  CONST_19  C14  C9   C8   C11     0.00   0.0  0
 B7L  CONST_20  C6   O7   C8   C11   180.00   0.0  0
 B7L  CONST_21  C14  C13  C12  C11     0.00   0.0  0
 B7L  CONST_22  C9   C14  C13  C12     0.00   0.0  0
 B7L  CONST_23  C9   C8   C11  C12     0.00   0.0  0
 B7L  CONST_24  O7   C8   C11  C12   180.00   0.0  0
 B7L  CONST_25  N20  N19  C18  C1      0.00   0.0  0
 B7L  CONST_26  N19  N20  C21  C1      0.00   0.0  0
 B7L  CONST_27  C14  C9   C10  C6    180.00   0.0  0
 B7L  CONST_28  C8   C9   C10  C6      0.00   0.0  0
 B7L  CONST_29  C9   C8   O7   C6      0.00   0.0  0
 B7L  CONST_30  C9   C10  C6   O7      0.00   0.0  0
 B7L  CONST_31  C10  C9   C8   O7      0.00   0.0  0
 B7L  CONST_32  C14  C9   C8   O7    180.00   0.0  0
 B7L  CONST_33  C10  C6   O7   C8      0.00   0.0  0
 B7L  CONST_34  N25  C21  N20  N19   180.00   0.0  0
 B7L  CONST_35  C15  C11  C12  C13   180.00   0.0  0
 B7L  CONST_36  C9   C8   C11  C15   180.00   0.0  0
 B7L  CONST_37  O7   C8   C11  C15     0.00   0.0  0
 B7L  CONST_38  N19  C18  C1   C2    180.00   0.0  0
 B7L  CONST_39  N20  C21  C1   C2    180.00   0.0  0
 B7L  CONST_40  N25  C21  C1   C2      0.00   0.0  0
 B7L  CONST_41  C9   C10  C6   C5    180.00   0.0  0
 B7L  CONST_42  C8   O7   C6   C5    180.00   0.0  0
 B7L  CONST_43  H34  C18  C1   C21   180.00   0.0  0
 B7L  CONST_44  H35  C22  N20  C21   180.00   0.0  0
 B7L  CONST_45  H37  C24  N25  C21   180.00   0.0  0
 B7L  CONST_46  H37  C24  C23  C22   180.00   0.0  0
 B7L  CONST_47  H35  C22  C23  C24   180.00   0.0  0
 B7L  CONST_48  H31  C13  C12  C11   180.00   0.0  0
 B7L  CONST_49  H32  C14  C13  C12   180.00   0.0  0
 B7L  CONST_50  H29  C10  C6   O7    180.00   0.0  0
 B7L  CONST_51  H29  C10  C9   C8    180.00   0.0  0
 B7L  CONST_52  H32  C14  C9   C8    180.00   0.0  0
 B7L  CONST_53  H30  C12  C11  C8    180.00   0.0  0
 B7L  CONST_54  H31  C13  C14  C9    180.00   0.0  0
 B7L  CONST_55  H32  C14  C9   C10     0.00   0.0  0
 B7L  CONST_56  H29  C10  C9   C14     0.00   0.0  0
 B7L  CONST_57  H30  C12  C13  C14   180.00   0.0  0
 B7L  CONST_58  H35  C22  N20  N19     0.00   0.0  0
 B7L  CONST_59  H34  C18  N19  N20   180.00   0.0  0
 B7L  CONST_60  H36  C23  C22  N20   180.00   0.0  0
 B7L  CONST_61  H36  C23  C24  N25   180.00   0.0  0
 B7L  CONST_62  C5   N3   C2   C1    180.00   0.0  0
 B7L  CONST_63  H26  N3   C2   C1      0.00   0.0  0
 B7L  CONST_64  H33  O16  C15  C11   180.00   0.0  0
 B7L  CONST_65  C5   N3   C2   O4      0.00   0.0  0
 B7L  CONST_66  H26  N3   C2   O4    180.00   0.0  0
 B7L  CONST_67  H33  O16  C15  O17     0.00   0.0  0
 B7L  Var_01    N3   C2   C1   C18   177.63  30.0  2
 B7L  Var_02    O4   C2   C1   C18    -1.51  30.0  2
 B7L  Var_03    N3   C2   C1   C21    -2.70  30.0  2
 B7L  Var_04    O4   C2   C1   C21   178.15  30.0  2
 B7L  Var_05    O16  C15  C11  C12   179.25  30.0  2
 B7L  Var_06    O17  C15  C11  C12    -0.60  30.0  2
 B7L  Var_07    C10  C6   C5   N3   -118.13  30.0  2
 B7L  Var_08    O7   C6   C5   N3     60.69  30.0  2
 B7L  Var_09    O16  C15  C11  C8     -0.38  30.0  2
 B7L  Var_10    O17  C15  C11  C8    179.77  30.0  2
 B7L  Var_11    H27  C5   C6   O7    -61.42  30.0  2
 B7L  Var_12    H28  C5   C6   O7   -178.49  30.0  2
 B7L  Var_13    H27  C5   C6   C10   119.76  30.0  2
 B7L  Var_14    H28  C5   C6   C10     2.69  30.0  2
 B7L  Var_15    C6   C5   N3   C2    -97.51  30.0  2
 B7L  Var_16    H26  N3   C5   C6     76.50  30.0  3
 B7L  Var_17    H27  C5   N3   C2     25.44  30.0  2
 B7L  Var_18    H28  C5   N3   C2    142.31  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
 B7L  plan-1  C13  0.020
 B7L  plan-1  C15  0.020
 B7L  plan-1  C11  0.020
 B7L  plan-1  C12  0.020
 B7L  plan-1  C5   0.020
 B7L  plan-1  C6   0.020
 B7L  plan-1  O7   0.020
 B7L  plan-1  C8   0.020
 B7L  plan-1  C9   0.020
 B7L  plan-1  C10  0.020
 B7L  plan-1  C14  0.020
 B7L  plan-1  H31  0.020
 B7L  plan-1  H30  0.020
 B7L  plan-1  H29  0.020
 B7L  plan-1  H32  0.020
 B7L  plan-2  C18  0.020
 B7L  plan-2  C21  0.020
 B7L  plan-2  C22  0.020
 B7L  plan-2  C1   0.020
 B7L  plan-2  C2   0.020
 B7L  plan-2  N19  0.020
 B7L  plan-2  N20  0.020
 B7L  plan-2  N25  0.020
 B7L  plan-2  H34  0.020
 B7L  plan-3  C1   0.020
 B7L  plan-3  C2   0.020
 B7L  plan-3  N3   0.020
 B7L  plan-3  O4   0.020
 B7L  plan-3  C5   0.020
 B7L  plan-3  H26  0.020
 B7L  plan-4  C15  0.020
 B7L  plan-4  C11  0.020
 B7L  plan-4  O16  0.020
 B7L  plan-4  O17  0.020
 B7L  plan-4  H33  0.020

