# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 07:53:57 2020
#   Inital geometry file: a 83 line input string
#   Ligand name: 6-benzyl-5-chloro-7-hydroxypyrazolo[1,5-a]pyrimidine-3-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1cnn2c(O)c(Cc3ccccc3)c(Cl)nc12
#
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
 30A  30A  '6-benzyl-5-chloro-7-hydroxypyrazolo[1,5-a]pyrimidine-3-carboxylic acid'  ligand  30  21  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_30A
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
 30A  CL    CL  CL     0  -0.085   0.8458   2.4258   0.0696
 30A  C1    C   CR5    0  -0.427  -3.2979  -0.5137  -0.2888
 30A  C2    C   C      0   0.361  -4.4011   0.2932  -0.9020
 30A  O3    O   O      0  -0.595  -4.1360   1.4716  -1.2048
 30A  C4    C   CR56   0   0.617  -1.9906  -0.1364   0.0036
 30A  O4    O   OC    -1  -0.601  -5.4880  -0.3005  -1.0498
 30A  N5    N   N      0  -0.428  -1.4054  -1.2532   0.5624
 30A  C6    C   CR6    0   0.624  -0.1230  -1.2784   0.9896
 30A  O7    O   OH1    0  -0.581   0.3289  -2.3990   1.4980
 30A  C8    C   CR6    0  -0.034   0.6289  -0.1345   0.8625
 30A  C9    C   CH2    0  -0.577   2.0565  -0.0710   1.3198
 30A  C10   C   C      0   0.142   3.0589  -0.0593   0.1894
 30A  C11   C   C1     0  -0.320   4.1362   0.8203   0.2154
 30A  C12   C   C1     0  -0.242   5.0844   0.8145  -0.7994
 30A  C13   C   C1     0  -0.273   4.9636  -0.0719  -1.8609
 30A  C14   C   C1     0  -0.240   3.8897  -0.9523  -1.8973
 30A  C15   C   C1     0  -0.281   2.9459  -0.9449  -0.8795
 30A  C16   C   CR6    0   0.106  -0.0493   0.9563   0.2705
 30A  N18   N   N      0  -0.422  -1.2762   0.9876  -0.1425
 30A  N19   N   N      0  -0.335  -2.2293  -2.3021   0.6449
 30A  C20   C   CR15   0  -0.010  -3.3628  -1.8499   0.1330
 30A  H20   H   HCR5   0   0.276  -4.2188  -2.5050   0.0780
 30A  H91C  H   HCH2   0   0.278   2.1967   0.8140   1.9436
 30A  H92C  H   HCH2   0   0.288   2.2638  -0.9207   1.9733
 30A  H11   H   H      0   0.250   4.2349   1.5216   1.0355
 30A  H15   H   H      0   0.246   2.1132  -1.6367  -0.9251
 30A  H12   H   H      0   0.254   5.9149   1.5078  -0.7627
 30A  H13   H   H      0   0.254   5.6983  -0.0754  -2.6555
 30A  H14   H   H      0   0.255   3.7851  -1.6474  -2.7205
 30A  H7    H   HOH1   0   0.501  -0.3694  -3.0766   1.5006

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
 30A  CL   C16   single    1.732  0.020  1.732
 30A  C1   C2    single    1.498  0.020  1.498
 30A  C1   C4    aromatic  1.392  0.020  1.392
 30A  C1   C20   aromatic  1.403  0.020  1.403
 30A  C2   O3    deloc     1.245  0.020  1.245
 30A  C2   O4    deloc     1.247  0.020  1.247
 30A  C4   N5    aromatic  1.379  0.020  1.379
 30A  C4   N18   aromatic  1.340  0.020  1.340
 30A  N5   C6    aromatic  1.352  0.020  1.352
 30A  N5   N19   aromatic  1.336  0.020  1.336
 30A  C6   O7    single    1.311  0.020  1.311
 30A  C6   C8    aromatic  1.375  0.020  1.375
 30A  C8   C9    single    1.500  0.020  1.500
 30A  C8   C16   aromatic  1.414  0.020  1.414
 30A  C9   C10   single    1.511  0.020  1.511
 30A  C10  C11   aromatic  1.391  0.020  1.391
 30A  C10  C15   aromatic  1.393  0.020  1.393
 30A  C11  C12   aromatic  1.389  0.020  1.389
 30A  C12  C13   aromatic  1.388  0.020  1.388
 30A  C13  C14   aromatic  1.389  0.020  1.389
 30A  C14  C15   aromatic  1.388  0.020  1.388
 30A  C16  N18   aromatic  1.295  0.020  1.295
 30A  N19  C20   aromatic  1.323  0.020  1.323
 30A  C20  H20   single    0.930  0.020  1.080
 30A  C9   H91C  single    0.970  0.020  1.090
 30A  C9   H92C  single    0.970  0.020  1.090
 30A  C11  H11   single    0.930  0.020  1.080
 30A  C15  H15   single    0.930  0.020  1.080
 30A  C12  H12   single    0.930  0.020  1.080
 30A  C13  H13   single    0.930  0.020  1.080
 30A  C14  H14   single    0.930  0.020  1.080
 30A  O7   H7    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
 30A  C20   C1   C4    103.80  3.000
 30A  C20   C1   C2    127.02  3.000
 30A  C4    C1   C2    129.18  3.000
 30A  O4    C2   O3    127.39  3.000
 30A  O4    C2   C1    115.71  3.000
 30A  O3    C2   C1    116.90  3.000
 30A  N18   C4   N5    119.82  3.000
 30A  N18   C4   C1    134.86  3.000
 30A  N5    C4   C1    105.32  3.000
 30A  N19   N5   C6    123.41  3.000
 30A  N19   N5   C4    113.52  3.000
 30A  C6    N5   C4    123.07  3.000
 30A  C8    C6   O7    123.96  3.000
 30A  C8    C6   N5    118.30  3.000
 30A  O7    C6   N5    117.74  3.000
 30A  H7    O7   C6    110.42  3.000
 30A  C16   C8   C9    123.45  3.000
 30A  C16   C8   C6    114.72  3.000
 30A  C9    C8   C6    121.83  3.000
 30A  H92C  C9   H91C  105.34  3.000
 30A  H92C  C9   C10   109.14  3.000
 30A  H91C  C9   C10   109.63  3.000
 30A  H92C  C9   C8    109.28  3.000
 30A  H91C  C9   C8    109.30  3.000
 30A  C10   C9   C8    113.80  3.000
 30A  C15   C10  C11   118.64  3.000
 30A  C15   C10  C9    121.03  3.000
 30A  C11   C10  C9    120.31  3.000
 30A  H11   C11  C12   119.57  3.000
 30A  H11   C11  C10   119.60  3.000
 30A  C12   C11  C10   120.83  3.000
 30A  H12   C12  C13   120.11  3.000
 30A  H12   C12  C11   119.76  3.000
 30A  C13   C12  C11   120.13  3.000
 30A  H13   C13  C14   120.23  3.000
 30A  H13   C13  C12   120.30  3.000
 30A  C14   C13  C12   119.47  3.000
 30A  H14   C14  C15   119.69  3.000
 30A  H14   C14  C13   120.11  3.000
 30A  C15   C14  C13   120.20  3.000
 30A  H15   C15  C14   119.23  3.000
 30A  H15   C15  C10   120.03  3.000
 30A  C14   C15  C10   120.74  3.000
 30A  N18   C16  C8    127.33  3.000
 30A  N18   C16  CL    115.60  3.000
 30A  C8    C16  CL    117.07  3.000
 30A  C16   N18  C4    116.75  3.000
 30A  C20   N19  N5    103.65  3.000
 30A  H20   C20  N19   119.45  3.000
 30A  H20   C20  C1    126.84  3.000
 30A  N19   C20  C1    113.71  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
 30A  CONST_01  C6   N5   C4   C1   180.00   0.0  0
 30A  CONST_02  N19  N5   C4   C1     0.00   0.0  0
 30A  CONST_03  C16  N18  C4   C1   180.00   0.0  0
 30A  CONST_04  N5   N19  C20  C1     0.00   0.0  0
 30A  CONST_05  N19  C20  C1   C4     0.00   0.0  0
 30A  CONST_06  C8   C6   N5   C4     0.00   0.0  0
 30A  CONST_07  C20  N19  N5   C4     0.00   0.0  0
 30A  CONST_08  C8   C16  N18  C4     0.00   0.0  0
 30A  CONST_09  C20  C1   C4   N5     0.00   0.0  0
 30A  CONST_10  C16  N18  C4   N5     0.00   0.0  0
 30A  CONST_11  C16  C8   C6   N5     0.00   0.0  0
 30A  CONST_12  N18  C4   N5   C6     0.00   0.0  0
 30A  CONST_13  C20  N19  N5   C6   180.00   0.0  0
 30A  CONST_14  N18  C16  C8   C6     0.00   0.0  0
 30A  CONST_15  N19  N5   C6   C8   180.00   0.0  0
 30A  CONST_16  C13  C12  C11  C10    0.00   0.0  0
 30A  CONST_17  C13  C14  C15  C10    0.00   0.0  0
 30A  CONST_18  C14  C15  C10  C11    0.00   0.0  0
 30A  CONST_19  C14  C13  C12  C11    0.00   0.0  0
 30A  CONST_20  C15  C10  C11  C12    0.00   0.0  0
 30A  CONST_21  C15  C14  C13  C12    0.00   0.0  0
 30A  CONST_22  C20  C1   C4   N18  180.00   0.0  0
 30A  CONST_23  N19  N5   C4   N18  180.00   0.0  0
 30A  CONST_24  C6   C8   C16  CL   180.00   0.0  0
 30A  CONST_25  C4   N18  C16  CL   180.00   0.0  0
 30A  CONST_26  N5   C4   C1   C2   180.00   0.0  0
 30A  CONST_27  N18  C4   C1   C2     0.00   0.0  0
 30A  CONST_28  N19  C20  C1   C2   180.00   0.0  0
 30A  CONST_29  O7   C6   N5   C4   180.00   0.0  0
 30A  CONST_30  C9   C8   C6   N5   180.00   0.0  0
 30A  CONST_31  N19  N5   C6   O7     0.00   0.0  0
 30A  CONST_32  C16  C8   C6   O7   180.00   0.0  0
 30A  CONST_33  N18  C16  C8   C9   180.00   0.0  0
 30A  CONST_34  C12  C11  C10  C9   180.00   0.0  0
 30A  CONST_35  C14  C15  C10  C9   180.00   0.0  0
 30A  CONST_36  H20  C20  C1   C4   180.00   0.0  0
 30A  CONST_37  H12  C12  C11  C10  180.00   0.0  0
 30A  CONST_38  H14  C14  C15  C10  180.00   0.0  0
 30A  CONST_39  H15  C15  C10  C11  180.00   0.0  0
 30A  CONST_40  H13  C13  C12  C11  180.00   0.0  0
 30A  CONST_41  H11  C11  C12  C13  180.00   0.0  0
 30A  Var_01    C10  C9   C8   C6   106.87  30.0  2
 30A  Var_02    C11  C10  C9   C8   135.74  30.0  2
 30A  Var_03    C4   C1   C2   O3     0.16  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
 30A  plan-1  C9   0.020
 30A  plan-1  C10  0.020
 30A  plan-1  C11  0.020
 30A  plan-1  C12  0.020
 30A  plan-1  C13  0.020
 30A  plan-1  C14  0.020
 30A  plan-1  C15  0.020
 30A  plan-1  H11  0.020
 30A  plan-1  H15  0.020
 30A  plan-1  H12  0.020
 30A  plan-1  H13  0.020
 30A  plan-1  H14  0.020
 30A  plan-2  CL   0.020
 30A  plan-2  C1   0.020
 30A  plan-2  C2   0.020
 30A  plan-2  C4   0.020
 30A  plan-2  N5   0.020
 30A  plan-2  C6   0.020
 30A  plan-2  O7   0.020
 30A  plan-2  C8   0.020
 30A  plan-2  C9   0.020
 30A  plan-2  C16  0.020
 30A  plan-2  N18  0.020
 30A  plan-2  N19  0.020
 30A  plan-2  C20  0.020
 30A  plan-2  H20  0.020
 30A  plan-3  C1   0.020
 30A  plan-3  C2   0.020
 30A  plan-3  O3   0.020
 30A  plan-3  O4   0.020

