# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 11:19:03 2021
#   Inital geometry file: a 74 line input string
#   Ligand name: 2-phenylazanyl-9~{H}-purine-6-carbonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N#Cc1nc(Nc2ccccc2)nc3[nH]cnc13
#
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
 LCQ  LCQ  2-phenylazanyl-9~{H}-purine-6-carbonitrile  ligand  26  18  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_LCQ
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
 LCQ  C12   C  CR16  0  -0.313  26.6689   -9.0211  21.4348
 LCQ  C14   C  CR56  0   0.524  24.2786   -5.3334  18.5092
 LCQ  C16   C  CR15  0   0.128  23.5355   -4.6397  16.5748
 LCQ  C18   C  CR56  0   0.090  24.4909   -6.2772  17.4822
 LCQ  C03   C  CR6   0   0.216  25.1155   -7.4340  17.8953
 LCQ  C05   C  CR6   0   0.607  25.2194   -6.6443  20.0354
 LCQ  C07   C  CR6   0   0.365  26.2097   -7.8364  22.0154
 LCQ  C08   C  CR16  0  -0.354  26.3904   -7.6480  23.3917
 LCQ  C09   C  CR16  0  -0.244  27.0100   -8.6123  24.1651
 LCQ  C10   C  CR16  0  -0.277  27.4664   -9.7916  23.5884
 LCQ  C11   C  CR16  0  -0.245  27.2893   -9.9797  22.2266
 LCQ  N01   N  NS    0  -0.215  25.6267   -9.3401  16.2230
 LCQ  N04   N  N     0  -0.483  25.4766   -7.6161  19.1592
 LCQ  N06   N  NH1   0  -0.776  25.5762   -6.7988  21.3370
 LCQ  N13   N  N     0  -0.463  24.6186   -5.4754  19.7647
 LCQ  N15   N  NR15  0  -0.653  23.6636   -4.2960  17.8904
 LCQ  N17   N  N     0  -0.435  24.0151   -5.8129  16.2863
 LCQ  H121  H  HCR6  0   0.286  26.5463   -9.1997  20.3797
 LCQ  H161  H  HCR5  0   0.306  23.0727   -3.9674  15.8686
 LCQ  H081  H  HCR6  0   0.268  26.0379   -6.7346  23.8570
 LCQ  H091  H  HCR6  0   0.258  27.1353   -8.4381  25.2259
 LCQ  H101  H  HCR6  0   0.253  27.9508  -10.5486  24.1906
 LCQ  H111  H  HCR6  0   0.256  27.6401  -10.8904  21.7580
 LCQ  H061  H  HNH1  0   0.414  25.3236   -6.0069  21.9090
 LCQ  H1    H  HNR5  0   0.437  23.3515   -3.4342  18.3128
 LCQ  C02   C  CSP   0   0.051  25.4020   -8.4965  16.9716

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
 LCQ  N17  C16   aromatic  1.300  0.020  1.300
 LCQ  N17  C18   aromatic  1.368  0.020  1.368
 LCQ  C16  N15   aromatic  1.366  0.020  1.366
 LCQ  N01  C02   triple    1.150  0.020  1.150
 LCQ  C02  C03   single    1.437  0.020  1.437
 LCQ  C18  C03   aromatic  1.378  0.020  1.378
 LCQ  C18  C14   aromatic  1.411  0.020  1.411
 LCQ  N15  C14   aromatic  1.355  0.020  1.355
 LCQ  C03  N04   aromatic  1.327  0.020  1.327
 LCQ  C14  N13   aromatic  1.308  0.020  1.308
 LCQ  N04  C05   aromatic  1.333  0.020  1.333
 LCQ  N13  C05   aromatic  1.342  0.020  1.342
 LCQ  C05  N06   single    1.358  0.020  1.358
 LCQ  C12  C07   aromatic  1.397  0.020  1.397
 LCQ  C12  C11   aromatic  1.390  0.020  1.390
 LCQ  N06  C07   single    1.392  0.020  1.392
 LCQ  C07  C08   aromatic  1.401  0.020  1.401
 LCQ  C11  C10   aromatic  1.386  0.020  1.386
 LCQ  C08  C09   aromatic  1.383  0.020  1.383
 LCQ  C10  C09   aromatic  1.390  0.020  1.390
 LCQ  C12  H121  single    0.930  0.020  1.080
 LCQ  C16  H161  single    0.930  0.020  1.080
 LCQ  C08  H081  single    0.930  0.020  1.080
 LCQ  C09  H091  single    0.930  0.020  1.080
 LCQ  C10  H101  single    0.930  0.020  1.080
 LCQ  C11  H111  single    0.930  0.020  1.080
 LCQ  N06  H061  single    0.860  0.020  1.020
 LCQ  N15  H1    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
 LCQ  H121  C12  C11  119.64  3.000
 LCQ  H121  C12  C07  120.69  3.000
 LCQ  C11   C12  C07  119.67  3.000
 LCQ  N15   C14  N13  129.72  3.000
 LCQ  N13   C14  C18  125.93  3.000
 LCQ  N15   C14  C18  104.35  3.000
 LCQ  H161  C16  N17  125.12  3.000
 LCQ  H161  C16  N15  120.91  3.000
 LCQ  N17   C16  N15  113.97  3.000
 LCQ  N17   C18  C03  134.78  3.000
 LCQ  C03   C18  C14  114.30  3.000
 LCQ  N17   C18  C14  110.91  3.000
 LCQ  N04   C03  C02  117.17  3.000
 LCQ  N04   C03  C18  121.60  3.000
 LCQ  C02   C03  C18  121.23  3.000
 LCQ  N13   C05  N06  114.20  3.000
 LCQ  N06   C05  N04  119.73  3.000
 LCQ  N13   C05  N04  126.06  3.000
 LCQ  N06   C07  C08  115.93  3.000
 LCQ  C08   C07  C12  118.69  3.000
 LCQ  N06   C07  C12  125.38  3.000
 LCQ  H081  C08  C09  119.55  3.000
 LCQ  H081  C08  C07  119.55  3.000
 LCQ  C09   C08  C07  120.90  3.000
 LCQ  H091  C09  C10  120.35  3.000
 LCQ  H091  C09  C08  119.20  3.000
 LCQ  C10   C09  C08  120.45  3.000
 LCQ  H101  C10  C11  120.61  3.000
 LCQ  H101  C10  C09  120.66  3.000
 LCQ  C11   C10  C09  118.74  3.000
 LCQ  H111  C11  C10  119.87  3.000
 LCQ  H111  C11  C12  118.58  3.000
 LCQ  C10   C11  C12  121.55  3.000
 LCQ  C05   N04  C03  118.25  3.000
 LCQ  H061  N06  C07  115.00  3.000
 LCQ  H061  N06  C05  112.84  3.000
 LCQ  C07   N06  C05  132.16  3.000
 LCQ  C05   N13  C14  113.85  3.000
 LCQ  H1    N15  C16  126.09  3.000
 LCQ  H1    N15  C14  127.07  3.000
 LCQ  C16   N15  C14  106.84  3.000
 LCQ  C18   N17  C16  103.92  3.000
 LCQ  N01   C02  C03  180.00  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
 LCQ  CONST_01  C09   C08  C07  C12    0.00   0.0  0
 LCQ  CONST_02  C09   C10  C11  C12    0.00   0.0  0
 LCQ  CONST_03  C16   N17  C18  C14    0.00   0.0  0
 LCQ  CONST_04  N04   C03  C18  C14    0.00   0.0  0
 LCQ  CONST_05  N17   C16  N15  C14    0.00   0.0  0
 LCQ  CONST_06  N04   C05  N13  C14    0.00   0.0  0
 LCQ  CONST_07  C03   C18  N17  C16  180.00   0.0  0
 LCQ  CONST_08  C18   C14  N15  C16    0.00   0.0  0
 LCQ  CONST_09  N13   C14  N15  C16  180.00   0.0  0
 LCQ  CONST_10  N15   C16  N17  C18    0.00   0.0  0
 LCQ  CONST_11  C05   N04  C03  C18    0.00   0.0  0
 LCQ  CONST_12  C05   N13  C14  C18    0.00   0.0  0
 LCQ  CONST_13  N15   C14  C18  C03  180.00   0.0  0
 LCQ  CONST_14  N13   C14  C18  C03    0.00   0.0  0
 LCQ  CONST_15  N13   C05  N04  C03    0.00   0.0  0
 LCQ  CONST_16  N15   C14  N13  C05  180.00   0.0  0
 LCQ  CONST_17  C10   C11  C12  C07    0.00   0.0  0
 LCQ  CONST_18  C10   C09  C08  C07    0.00   0.0  0
 LCQ  CONST_19  C11   C12  C07  C08    0.00   0.0  0
 LCQ  CONST_20  C11   C10  C09  C08    0.00   0.0  0
 LCQ  CONST_21  N17   C18  C03  N04  180.00   0.0  0
 LCQ  CONST_22  N17   C18  C14  N13  180.00   0.0  0
 LCQ  CONST_23  N17   C18  C14  N15    0.00   0.0  0
 LCQ  CONST_24  C02   C03  C18  C14  180.00   0.0  0
 LCQ  CONST_25  N06   C05  N13  C14  180.00   0.0  0
 LCQ  CONST_26  N17   C18  C03  C02    0.00   0.0  0
 LCQ  CONST_27  C05   N04  C03  C02  180.00   0.0  0
 LCQ  CONST_28  N06   C05  N04  C03  180.00   0.0  0
 LCQ  CONST_29  N06   C07  C08  C09  180.00   0.0  0
 LCQ  CONST_30  N06   C07  C12  C11  180.00   0.0  0
 LCQ  CONST_31  H081  C08  C07  C12  180.00   0.0  0
 LCQ  CONST_32  H101  C10  C11  C12  180.00   0.0  0
 LCQ  CONST_33  H161  C16  N15  C14  180.00   0.0  0
 LCQ  CONST_34  H1    N15  C14  C18  180.00   0.0  0
 LCQ  CONST_35  H111  C11  C12  C07  180.00   0.0  0
 LCQ  CONST_36  H091  C09  C08  C07  180.00   0.0  0
 LCQ  CONST_37  H121  C12  C07  C08  180.00   0.0  0
 LCQ  Var_01    C05   N06  C07  C12    1.44  30.0  2
 LCQ  Var_02    N04   C05  N06  C07    0.24  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
 LCQ  plan-1  C12   0.020
 LCQ  plan-1  C07   0.020
 LCQ  plan-1  C08   0.020
 LCQ  plan-1  C09   0.020
 LCQ  plan-1  C10   0.020
 LCQ  plan-1  C11   0.020
 LCQ  plan-1  N06   0.020
 LCQ  plan-1  H121  0.020
 LCQ  plan-1  H081  0.020
 LCQ  plan-1  H091  0.020
 LCQ  plan-1  H101  0.020
 LCQ  plan-1  H111  0.020
 LCQ  plan-2  C14   0.020
 LCQ  plan-2  C16   0.020
 LCQ  plan-2  C18   0.020
 LCQ  plan-2  C03   0.020
 LCQ  plan-2  C05   0.020
 LCQ  plan-2  N01   0.020
 LCQ  plan-2  N04   0.020
 LCQ  plan-2  N06   0.020
 LCQ  plan-2  N13   0.020
 LCQ  plan-2  N15   0.020
 LCQ  plan-2  N17   0.020
 LCQ  plan-2  H161  0.020
 LCQ  plan-2  H1    0.020
 LCQ  plan-2  C02   0.020

