# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 06:53:39 2020
#   Inital geometry file: a 47 line input string
#   Ligand name: pyrazolo[1,5-a]pyrimidine-3-carbonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N#Cc1cnn2cccnc12
#
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
 LZM  LZM  pyrazolo[1,5-a]pyrimidine-3-carbonitrile  ligand  15  11  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LZM
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
 LZM  N1   N  NS    0  -0.257  24.3013  4.3538  62.8007
 LZM  C2   C  CSP   0   0.003  25.2516  4.3710  63.4555
 LZM  C3   C  CR5   0  -0.303  26.4071  4.3894  64.2530
 LZM  C4   C  CR15  0   0.030  27.0315  3.3217  64.9211
 LZM  N5   N  N     0  -0.282  28.1037  3.7002  65.5818
 LZM  N6   N  N     0  -0.358  28.1973  5.0172  65.3576
 LZM  C7   C  CR16  0   0.101  29.1580  5.8302  65.8455
 LZM  C8   C  CR16  0  -0.387  29.0927  7.1470  65.5127
 LZM  C9   C  CR16  0  -0.033  28.0354  7.5833  64.6841
 LZM  N10  N  N     0  -0.413  27.1075  6.7884  64.2141
 LZM  C11  C  CR56  0   0.656  27.1930  5.5032  64.5543
 LZM  H4   H  HCR5  0   0.302  26.7192  2.2889  64.9330
 LZM  H7   H  HCR6  0   0.339  29.9167  5.3796  66.4682
 LZM  H8   H  HCR6  0   0.308  29.8349  7.8401  65.8759
 LZM  H9   H  HCR6  0   0.294  27.9694  8.6290  64.4091

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
 LZM  N1   C2   triple    1.154  0.020  1.154
 LZM  C2   C3   single    1.404  0.020  1.404
 LZM  C3   C4   aromatic  1.406  0.020  1.406
 LZM  C3   C11  aromatic  1.396  0.020  1.396
 LZM  C4   N5   aromatic  1.315  0.020  1.315
 LZM  N5   N6   aromatic  1.339  0.020  1.339
 LZM  N6   C7   aromatic  1.350  0.020  1.350
 LZM  N6   C11  aromatic  1.375  0.020  1.375
 LZM  C7   C8   aromatic  1.360  0.020  1.360
 LZM  C8   C9   aromatic  1.412  0.020  1.412
 LZM  C9   N10  aromatic  1.309  0.020  1.309
 LZM  N10  C11  aromatic  1.332  0.020  1.332
 LZM  C4   H4   single    0.930  0.020  1.080
 LZM  C7   H7   single    0.930  0.020  1.080
 LZM  C8   H8   single    0.930  0.020  1.080
 LZM  C9   H9   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
 LZM  C3   C2   N1   180.00  3.000
 LZM  C11  C3   C4   104.67  3.000
 LZM  C11  C3   C2   126.61  3.000
 LZM  C4   C3   C2   128.72  3.000
 LZM  H4   C4   N5   120.40  3.000
 LZM  H4   C4   C3   127.13  3.000
 LZM  N5   C4   C3   112.48  3.000
 LZM  N6   N5   C4   104.83  3.000
 LZM  C11  N6   C7   121.21  3.000
 LZM  C11  N6   N5   113.22  3.000
 LZM  C7   N6   N5   125.56  3.000
 LZM  H7   C7   C8   125.37  3.000
 LZM  H7   C7   N6   117.20  3.000
 LZM  C8   C7   N6   117.43  3.000
 LZM  H8   C8   C9   120.95  3.000
 LZM  H8   C8   C7   120.45  3.000
 LZM  C9   C8   C7   118.60  3.000
 LZM  H9   C9   N10  116.86  3.000
 LZM  H9   C9   C8   119.52  3.000
 LZM  N10  C9   C8   123.61  3.000
 LZM  C11  N10  C9   116.66  3.000
 LZM  N10  C11  N6   122.49  3.000
 LZM  N10  C11  C3   132.72  3.000
 LZM  N6   C11  C3   104.79  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
 LZM  CONST_01  N6   N5   C4   C3    0.00  0.0  0
 LZM  CONST_02  N5   N6   C11  C3    0.00  0.0  0
 LZM  CONST_03  C7   N6   C11  C3  180.00  0.0  0
 LZM  CONST_04  C9   N10  C11  C3  180.00  0.0  0
 LZM  CONST_05  N6   C11  C3   C4    0.00  0.0  0
 LZM  CONST_06  N10  C11  C3   C4  180.00  0.0  0
 LZM  CONST_07  C7   N6   N5   C4  180.00  0.0  0
 LZM  CONST_08  C11  N6   N5   C4    0.00  0.0  0
 LZM  CONST_09  C11  C3   C4   N5    0.00  0.0  0
 LZM  CONST_10  C8   C7   N6   N5  180.00  0.0  0
 LZM  CONST_11  N10  C11  N6   N5  180.00  0.0  0
 LZM  CONST_12  C9   C8   C7   N6    0.00  0.0  0
 LZM  CONST_13  C9   N10  C11  N6    0.00  0.0  0
 LZM  CONST_14  N10  C11  N6   C7    0.00  0.0  0
 LZM  CONST_15  N10  C9   C8   C7    0.00  0.0  0
 LZM  CONST_16  C11  N6   C7   C8    0.00  0.0  0
 LZM  CONST_17  C11  N10  C9   C8    0.00  0.0  0
 LZM  CONST_18  N5   C4   C3   C2  180.00  0.0  0
 LZM  CONST_19  N6   C11  C3   C2  180.00  0.0  0
 LZM  CONST_20  N10  C11  C3   C2    0.00  0.0  0
 LZM  CONST_21  H7   C7   N6   N5    0.00  0.0  0
 LZM  CONST_22  H4   C4   N5   N6  180.00  0.0  0
 LZM  CONST_23  H8   C8   C7   N6  180.00  0.0  0
 LZM  CONST_24  H9   C9   C8   C7  180.00  0.0  0

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
 LZM  plan-1  N1   0.020
 LZM  plan-1  C2   0.020
 LZM  plan-1  C3   0.020
 LZM  plan-1  C4   0.020
 LZM  plan-1  N5   0.020
 LZM  plan-1  N6   0.020
 LZM  plan-1  C7   0.020
 LZM  plan-1  C8   0.020
 LZM  plan-1  C9   0.020
 LZM  plan-1  N10  0.020
 LZM  plan-1  C11  0.020
 LZM  plan-1  H4   0.020
 LZM  plan-1  H7   0.020
 LZM  plan-1  H8   0.020
 LZM  plan-1  H9   0.020

