# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 07:44:04 2020
#   Inital geometry file: a 69 line input string
#   Ligand name: 5-chloro-7-[(1-methylethyl)amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)Nc1cc(Cl)nc2n1ncc2C#N
#
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
 LZB  LZB  5-chloro-7-[(1-methylethyl)amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile  ligand  26  16  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_LZB
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
 LZB  C1    C   CH3   0  -0.665  31.3627  7.9329  66.5021
 LZB  C2    C   CH1   0  -0.120  30.6370  8.1139  65.1790
 LZB  C3    C   CH3   0  -0.647  31.6037  8.3153  64.0188
 LZB  N4    N   NH1   0  -0.655  29.7862  6.9493  64.9524
 LZB  C5    C   CR6   0   0.738  28.6967  6.9509  64.2065
 LZB  C6    C   CR16  0  -0.409  28.0982  8.0457  63.5846
 LZB  C7    C   CR6   0   0.160  26.9353  7.8250  62.8561
 LZB  CL8   CL  CL    0  -0.083  26.2034  9.1916  62.0961
 LZB  N9    N   N     0  -0.447  26.3290  6.6795  62.6782
 LZB  C10   C   CR56  0   0.672  26.9124  5.6442  63.2722
 LZB  C11   C   CR5   0  -0.324  26.5957  4.2849  63.3268
 LZB  C12   C   CSP   0  -0.002  25.4987  3.6594  62.7136
 LZB  N13   N   NS    0  -0.259  24.5980  3.1424  62.2095
 LZB  C14   C   CR15  0   0.043  27.6083  3.7067  64.1179
 LZB  N15   N   N     0  -0.298  28.4837  4.5907  64.5298
 LZB  N16   N   N     0  -0.455  28.0576  5.7586  64.0156
 LZB  H1C1  H   HCH3  0   0.234  32.0029  7.0487  66.4793
 LZB  H1C2  H   HCH3  0   0.249  31.9968  8.7969  66.6961
 LZB  H1C3  H   HCH3  0   0.249  30.6620  7.8318  67.3305
 LZB  H2    H   HCH1  0   0.263  29.9848  8.9858  65.2625
 LZB  H3C1  H   HCH3  0   0.240  31.0794  8.4130  63.0679
 LZB  H3C2  H   HCH3  0   0.241  32.1888  9.2222  64.1715
 LZB  H3C3  H   HCH3  0   0.232  32.2948  7.4743  63.9418
 LZB  H4    H   HNH1  0   0.422  30.1164  6.0511  65.2801
 LZB  H6    H   HCR6  0   0.318  28.5219  9.0330  63.6683
 LZB  H14   H   HCR5  0   0.302  27.7093  2.6674  64.3896

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
 LZB  C1   C2    single    1.520  0.020  1.520
 LZB  C2   C3    single    1.524  0.020  1.524
 LZB  C2   N4    single    1.460  0.020  1.460
 LZB  N4   C5    single    1.320  0.020  1.320
 LZB  C5   C6    aromatic  1.394  0.020  1.394
 LZB  C5   N16   aromatic  1.366  0.020  1.366
 LZB  C6   C7    aromatic  1.390  0.020  1.390
 LZB  C7   CL8   single    1.726  0.020  1.726
 LZB  C7   N9    aromatic  1.308  0.020  1.308
 LZB  N9   C10   aromatic  1.329  0.020  1.329
 LZB  C10  C11   aromatic  1.397  0.020  1.397
 LZB  C10  N16   aromatic  1.370  0.020  1.370
 LZB  C11  C12   single    1.404  0.020  1.404
 LZB  C11  C14   aromatic  1.409  0.020  1.409
 LZB  C12  N13   triple    1.154  0.020  1.154
 LZB  C14  N15   aromatic  1.310  0.020  1.310
 LZB  N15  N16   aromatic  1.345  0.020  1.345
 LZB  C1   H1C1  single    0.970  0.020  1.090
 LZB  C1   H1C2  single    0.970  0.020  1.090
 LZB  C1   H1C3  single    0.970  0.020  1.090
 LZB  C2   H2    single    0.970  0.020  1.090
 LZB  C3   H3C1  single    0.970  0.020  1.090
 LZB  C3   H3C2  single    0.970  0.020  1.090
 LZB  C3   H3C3  single    0.970  0.020  1.090
 LZB  N4   H4    single    0.860  0.020  1.020
 LZB  C6   H6    single    0.930  0.020  1.080
 LZB  C14  H14   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
 LZB  H1C3  C1   H1C2  108.21  3.000
 LZB  H1C3  C1   H1C1  108.53  3.000
 LZB  H1C2  C1   H1C1  107.75  3.000
 LZB  H1C3  C1   C2    111.46  3.000
 LZB  H1C2  C1   C2    109.79  3.000
 LZB  H1C1  C1   C2    110.99  3.000
 LZB  H2    C2   N4    107.50  3.000
 LZB  H2    C2   C3    109.37  3.000
 LZB  N4    C2   C3    110.92  3.000
 LZB  H2    C2   C1    108.28  3.000
 LZB  N4    C2   C1    108.56  3.000
 LZB  C3    C2   C1    112.07  3.000
 LZB  H3C3  C3   H3C2  108.13  3.000
 LZB  H3C3  C3   H3C1  108.19  3.000
 LZB  H3C2  C3   H3C1  107.80  3.000
 LZB  H3C3  C3   C2    110.71  3.000
 LZB  H3C2  C3   C2    110.11  3.000
 LZB  H3C1  C3   C2    111.77  3.000
 LZB  H4    N4   C5    116.96  3.000
 LZB  H4    N4   C2    117.89  3.000
 LZB  C5    N4   C2    124.58  3.000
 LZB  N16   C5   C6    114.98  3.000
 LZB  N16   C5   N4    117.64  3.000
 LZB  C6    C5   N4    127.38  3.000
 LZB  H6    C6   C7    121.01  3.000
 LZB  H6    C6   C5    121.07  3.000
 LZB  C7    C6   C5    117.92  3.000
 LZB  N9    C7   CL8   115.90  3.000
 LZB  N9    C7   C6    126.73  3.000
 LZB  CL8   C7   C6    117.37  3.000
 LZB  C10   N9   C7    114.72  3.000
 LZB  N16   C10  C11   104.45  3.000
 LZB  N16   C10  N9    122.99  3.000
 LZB  C11   C10  N9    132.56  3.000
 LZB  C14   C11  C12   128.61  3.000
 LZB  C14   C11  C10   104.97  3.000
 LZB  C12   C11  C10   126.42  3.000
 LZB  N13   C12  C11   180.00  3.000
 LZB  H14   C14  N15   120.53  3.000
 LZB  H14   C14  C11   127.15  3.000
 LZB  N15   C14  C11   112.32  3.000
 LZB  N16   N15  C14   104.71  3.000
 LZB  N15   N16  C10   113.55  3.000
 LZB  N15   N16  C5    123.79  3.000
 LZB  C10   N16  C5    122.66  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
 LZB  CONST_01  N9    C7   C6   C5     0.00   0.0  0
 LZB  CONST_02  N9    C10  N16  C5     0.00   0.0  0
 LZB  CONST_03  C11   C10  N16  C5   180.00   0.0  0
 LZB  CONST_04  C14   N15  N16  C5   180.00   0.0  0
 LZB  CONST_05  C10   N16  C5   C6     0.00   0.0  0
 LZB  CONST_06  N15   N16  C5   C6   180.00   0.0  0
 LZB  CONST_07  C10   N9   C7   C6     0.00   0.0  0
 LZB  CONST_08  N16   C5   C6   C7     0.00   0.0  0
 LZB  CONST_09  C11   C10  N9   C7   180.00   0.0  0
 LZB  CONST_10  N16   C10  N9   C7     0.00   0.0  0
 LZB  CONST_11  C14   C11  C10  N9   180.00   0.0  0
 LZB  CONST_12  N15   N16  C10  N9   180.00   0.0  0
 LZB  CONST_13  N15   C14  C11  C10    0.00   0.0  0
 LZB  CONST_14  C14   N15  N16  C10    0.00   0.0  0
 LZB  CONST_15  N15   N16  C10  C11    0.00   0.0  0
 LZB  CONST_16  N16   N15  C14  C11    0.00   0.0  0
 LZB  CONST_17  N16   C10  C11  C14    0.00   0.0  0
 LZB  CONST_18  C7    C6   C5   N4   180.00   0.0  0
 LZB  CONST_19  C10   N16  C5   N4   180.00   0.0  0
 LZB  CONST_20  N15   N16  C5   N4     0.00   0.0  0
 LZB  CONST_21  CL8   C7   C6   C5   180.00   0.0  0
 LZB  CONST_22  C10   N9   C7   CL8  180.00   0.0  0
 LZB  CONST_23  C12   C11  C10  N9     0.00   0.0  0
 LZB  CONST_24  N16   C10  C11  C12  180.00   0.0  0
 LZB  CONST_25  N15   C14  C11  C12  180.00   0.0  0
 LZB  CONST_26  H6    C6   C7   N9   180.00   0.0  0
 LZB  CONST_27  H14   C14  C11  C10  180.00   0.0  0
 LZB  CONST_28  C6    C5   N4   C2     0.00   0.0  0
 LZB  CONST_29  N16   C5   N4   C2   180.00   0.0  0
 LZB  CONST_30  H4    N4   C5   C6   180.00   0.0  0
 LZB  Var_01    C5    N4   C2   C1   154.63  30.0  3
 LZB  Var_02    H3C1  C3   C2   C1   178.19  30.0  3
 LZB  Var_03    H1C1  C1   C2   C3   -61.30  30.0  3

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
 LZB  plan-1  N4   0.020
 LZB  plan-1  C5   0.020
 LZB  plan-1  C6   0.020
 LZB  plan-1  C7   0.020
 LZB  plan-1  CL8  0.020
 LZB  plan-1  N9   0.020
 LZB  plan-1  C10  0.020
 LZB  plan-1  C11  0.020
 LZB  plan-1  C12  0.020
 LZB  plan-1  N13  0.020
 LZB  plan-1  C14  0.020
 LZB  plan-1  N15  0.020
 LZB  plan-1  N16  0.020
 LZB  plan-1  H6   0.020
 LZB  plan-1  H14  0.020
 LZB  plan-2  C2   0.020
 LZB  plan-2  N4   0.020
 LZB  plan-2  C5   0.020
 LZB  plan-2  H4   0.020

