# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 18:59:02 2020
#   Inital geometry file: a 103 line input string
#   Ligand name: N~4~-(2-chlorophenyl)-N~2~-[4-(1H-tetrazol-5-yl)phenyl]pyrimidine-2,4-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccccc1Nc2ccnc(Nc3ccc(cc3)c4[nH]nnn4)n2
#
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
 0C7  0C7  N~4~-(2-chlorophenyl)-N~2~-[4-(1H-tetrazol-5-yl)phenyl]pyrimidine-2,4-diamine  ligand  39  26  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0C7
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
 0C7  CL2  CL  CL    0  -0.115   6.4252   0.8582  -1.0284
 0C7  C02  C   CR6   0  -0.134   5.6144  -0.5263  -0.3669
 0C7  C03  C   CR16  0  -0.211   6.2044  -1.7715  -0.5077
 0C7  C04  C   CR16  0  -0.276   5.5669  -2.8941  -0.0052
 0C7  C05  C   CR16  0  -0.247   4.3507  -2.7525   0.6482
 0C7  C06  C   CR16  0  -0.290   3.7725  -1.5039   0.8041
 0C7  C07  C   CR6   0   0.426   4.3894  -0.3617   0.2891
 0C7  N08  N   NH1   0  -0.773   3.8684   0.9198   0.4496
 0C7  C09  C   CR6   0   0.562   2.5654   1.3049   0.4628
 0C7  C10  C   CR16  0  -0.454   2.2508   2.6622   0.6752
 0C7  C11  C   CR16  0   0.007   0.9174   2.9741   0.6705
 0C7  N12  N   N     0  -0.492  -0.0554   2.0772   0.4819
 0C7  C13  C   CR6   0   0.617   0.3530   0.8349   0.2859
 0C7  N14  N   NH1   0  -0.770  -0.5560  -0.1648   0.0739
 0C7  C15  C   CR6   0   0.377  -1.9355  -0.1607   0.0332
 0C7  C16  C   CR16  0  -0.343  -2.5546  -1.3855  -0.2609
 0C7  C17  C   CR16  0  -0.264  -3.9252  -1.4947  -0.3156
 0C7  C18  C   CR6   0   0.032  -4.7374  -0.3836  -0.0787
 0C7  C19  C   CR5   0   0.502  -6.1807  -0.5250  -0.1375
 0C7  N20  N   NR15  0  -0.511  -7.0889   0.4364   0.0606
 0C7  N21  N   N     0  -0.077  -8.3017  -0.0746  -0.0746
 0C7  N22  N   N     0  -0.141  -8.1420  -1.3082  -0.3457
 0C7  N23  N   N     0  -0.350  -6.8516  -1.6287  -0.3942
 0C7  C24  C   CR16  0  -0.270  -4.1236   0.8319   0.2110
 0C7  C25  C   CR16  0  -0.298  -2.7467   0.9547   0.2685
 0C7  N26  N   N     0  -0.518   1.6167   0.4078   0.2649
 0C7  H1   H   HCR6  0   0.281   7.1537  -1.8601  -1.0181
 0C7  H2   H   HCR6  0   0.267   6.0214  -3.8682  -0.1231
 0C7  H3   H   HCR6  0   0.266   3.8479  -3.6202   1.0539
 0C7  H4   H   HCR6  0   0.280   2.8368  -1.4110   1.3325
 0C7  H5   H   HNH1  0   0.410   4.5397   1.6717   0.4854
 0C7  H6   H   HCR6  0   0.282   3.0112   3.4134   0.8324
 0C7  H7   H   HCR6  0   0.273   0.5983   3.9979   0.8287
 0C7  H8   H   HNH1  0   0.412  -0.1208  -1.0609  -0.0878
 0C7  H9   H   HCR6  0   0.278  -1.9457  -2.2614  -0.4499
 0C7  H10  H   HCR6  0   0.267  -4.3696  -2.4535  -0.5469
 0C7  H11  H   HNR5  0   0.448  -6.9728   1.4157   0.2787
 0C7  H12  H   HCR6  0   0.253  -4.7130   1.7200   0.4041
 0C7  H13  H   HCR6  0   0.295  -2.3060   1.9103   0.4976

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
 0C7  C05  C06  aromatic  1.385  0.020  1.385
 0C7  C05  C04  aromatic  1.388  0.020  1.388
 0C7  C06  C07  aromatic  1.397  0.020  1.397
 0C7  C04  C03  aromatic  1.385  0.020  1.385
 0C7  C07  N08  single    1.393  0.020  1.393
 0C7  C07  C02  aromatic  1.399  0.020  1.399
 0C7  N08  C09  single    1.359  0.020  1.359
 0C7  C03  C02  aromatic  1.385  0.020  1.385
 0C7  C02  CL2  single    1.735  0.020  1.735
 0C7  C09  C10  aromatic  1.409  0.020  1.409
 0C7  C09  N26  aromatic  1.321  0.020  1.321
 0C7  C10  C11  aromatic  1.369  0.020  1.369
 0C7  N26  C13  aromatic  1.334  0.020  1.334
 0C7  C24  C25  aromatic  1.384  0.020  1.384
 0C7  C24  C18  aromatic  1.392  0.020  1.392
 0C7  N20  N21  aromatic  1.323  0.020  1.323
 0C7  N20  C19  aromatic  1.337  0.020  1.337
 0C7  N21  N22  aromatic  1.273  0.020  1.273
 0C7  C25  C15  aromatic  1.399  0.020  1.399
 0C7  C11  N12  aromatic  1.336  0.020  1.336
 0C7  C19  C18  single    1.451  0.020  1.451
 0C7  C19  N23  aromatic  1.317  0.020  1.317
 0C7  C13  N12  aromatic  1.322  0.020  1.322
 0C7  C13  N14  single    1.368  0.020  1.368
 0C7  N22  N23  aromatic  1.330  0.020  1.330
 0C7  C18  C17  aromatic  1.397  0.020  1.397
 0C7  C15  N14  single    1.380  0.020  1.380
 0C7  C15  C16  aromatic  1.404  0.020  1.404
 0C7  C17  C16  aromatic  1.376  0.020  1.376
 0C7  C03  H1   single    0.930  0.020  1.080
 0C7  C04  H2   single    0.930  0.020  1.080
 0C7  C05  H3   single    0.930  0.020  1.080
 0C7  C06  H4   single    0.930  0.020  1.080
 0C7  N08  H5   single    0.860  0.020  1.020
 0C7  C10  H6   single    0.930  0.020  1.080
 0C7  C11  H7   single    0.930  0.020  1.080
 0C7  N14  H8   single    0.860  0.020  1.020
 0C7  C16  H9   single    0.930  0.020  1.080
 0C7  C17  H10  single    0.930  0.020  1.080
 0C7  N20  H11  single    0.860  0.020  1.020
 0C7  C24  H12  single    0.930  0.020  1.080
 0C7  C25  H13  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
 0C7  C07  C02  C03  121.75  3.000
 0C7  C03  C02  CL2  118.65  3.000
 0C7  C07  C02  CL2  119.60  3.000
 0C7  H1   C03  C04  120.58  3.000
 0C7  H1   C03  C02  119.71  3.000
 0C7  C04  C03  C02  119.71  3.000
 0C7  H2   C04  C05  120.77  3.000
 0C7  H2   C04  C03  119.80  3.000
 0C7  C05  C04  C03  119.43  3.000
 0C7  H3   C05  C06  119.14  3.000
 0C7  H3   C05  C04  120.14  3.000
 0C7  C06  C05  C04  120.72  3.000
 0C7  H4   C06  C07  119.56  3.000
 0C7  H4   C06  C05  119.67  3.000
 0C7  C07  C06  C05  120.76  3.000
 0C7  N08  C07  C06  123.01  3.000
 0C7  N08  C07  C02  119.32  3.000
 0C7  C06  C07  C02  117.61  3.000
 0C7  H5   N08  C09  115.25  3.000
 0C7  H5   N08  C07  116.18  3.000
 0C7  C09  N08  C07  128.36  3.000
 0C7  N26  C09  C10  121.09  3.000
 0C7  N26  C09  N08  119.66  3.000
 0C7  C10  C09  N08  119.24  3.000
 0C7  H6   C10  C11  121.83  3.000
 0C7  H6   C10  C09  122.31  3.000
 0C7  C11  C10  C09  115.86  3.000
 0C7  H7   C11  N12  116.11  3.000
 0C7  H7   C11  C10  120.08  3.000
 0C7  N12  C11  C10  123.80  3.000
 0C7  C13  N12  C11  115.25  3.000
 0C7  N26  C13  N14  113.15  3.000
 0C7  N14  C13  N12  120.29  3.000
 0C7  N26  C13  N12  126.56  3.000
 0C7  H8   N14  C15  115.40  3.000
 0C7  H8   N14  C13  112.78  3.000
 0C7  C15  N14  C13  131.82  3.000
 0C7  C25  C15  C16  118.37  3.000
 0C7  C16  C15  N14  116.39  3.000
 0C7  C25  C15  N14  125.24  3.000
 0C7  H9   C16  C17  119.25  3.000
 0C7  H9   C16  C15  119.62  3.000
 0C7  C17  C16  C15  121.13  3.000
 0C7  H10  C17  C18  120.17  3.000
 0C7  H10  C17  C16  119.21  3.000
 0C7  C18  C17  C16  120.62  3.000
 0C7  C24  C18  C19  122.13  3.000
 0C7  C19  C18  C17  119.60  3.000
 0C7  C24  C18  C17  118.27  3.000
 0C7  N23  C19  N20  106.58  3.000
 0C7  N23  C19  C18  126.59  3.000
 0C7  N20  C19  C18  126.82  3.000
 0C7  H11  N20  N21  120.13  3.000
 0C7  H11  N20  C19  130.61  3.000
 0C7  N21  N20  C19  109.26  3.000
 0C7  N22  N21  N20  106.32  3.000
 0C7  N23  N22  N21  111.28  3.000
 0C7  N22  N23  C19  106.57  3.000
 0C7  H12  C24  C25  117.48  3.000
 0C7  H12  C24  C18  120.87  3.000
 0C7  C25  C24  C18  121.66  3.000
 0C7  H13  C25  C24  119.65  3.000
 0C7  H13  C25  C15  120.40  3.000
 0C7  C24  C25  C15  119.95  3.000
 0C7  C13  N26  C09  117.42  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
 0C7  CONST_01  C05  C06  C07  C02    0.00   0.0  0
 0C7  CONST_02  C05  C04  C03  C02    0.00   0.0  0
 0C7  CONST_03  C06  C05  C04  C03    0.00   0.0  0
 0C7  CONST_04  C06  C07  C02  C03    0.00   0.0  0
 0C7  CONST_05  C07  C06  C05  C04    0.00   0.0  0
 0C7  CONST_06  C07  C02  C03  C04    0.00   0.0  0
 0C7  CONST_07  N12  C11  C10  C09    0.00   0.0  0
 0C7  CONST_08  N12  C13  N26  C09    0.00   0.0  0
 0C7  CONST_09  C13  N26  C09  C10    0.00   0.0  0
 0C7  CONST_10  C13  N12  C11  C10    0.00   0.0  0
 0C7  CONST_11  N26  C09  C10  C11    0.00   0.0  0
 0C7  CONST_12  N26  C13  N12  C11    0.00   0.0  0
 0C7  CONST_13  C18  C24  C25  C15    0.00   0.0  0
 0C7  CONST_14  C18  C17  C16  C15    0.00   0.0  0
 0C7  CONST_15  C24  C25  C15  C16    0.00   0.0  0
 0C7  CONST_16  C24  C18  C17  C16    0.00   0.0  0
 0C7  CONST_17  C19  C18  C17  C16  180.00   0.0  0
 0C7  CONST_18  C25  C24  C18  C17    0.00   0.0  0
 0C7  CONST_19  N20  C19  C18  C17  180.00   0.0  0
 0C7  CONST_20  N23  C19  C18  C17    0.00   0.0  0
 0C7  CONST_21  C25  C15  C16  C17    0.00   0.0  0
 0C7  CONST_22  N21  N20  C19  C18  180.00   0.0  0
 0C7  CONST_23  N22  N23  C19  C18  180.00   0.0  0
 0C7  CONST_24  N22  N21  N20  C19    0.00   0.0  0
 0C7  CONST_25  C25  C24  C18  C19  180.00   0.0  0
 0C7  CONST_26  N21  N22  N23  C19    0.00   0.0  0
 0C7  CONST_27  N23  N22  N21  N20    0.00   0.0  0
 0C7  CONST_28  C24  C18  C19  N20    0.00   0.0  0
 0C7  CONST_29  N22  N23  C19  N20    0.00   0.0  0
 0C7  CONST_30  N23  C19  N20  N21    0.00   0.0  0
 0C7  CONST_31  C24  C18  C19  N23  180.00   0.0  0
 0C7  CONST_32  C06  C07  C02  CL2  180.00   0.0  0
 0C7  CONST_33  C04  C03  C02  CL2  180.00   0.0  0
 0C7  CONST_34  N08  C07  C02  C03  180.00   0.0  0
 0C7  CONST_35  N08  C07  C06  C05  180.00   0.0  0
 0C7  CONST_36  C11  C10  C09  N08  180.00   0.0  0
 0C7  CONST_37  C13  N26  C09  N08  180.00   0.0  0
 0C7  CONST_38  N14  C13  N26  C09  180.00   0.0  0
 0C7  CONST_39  N14  C13  N12  C11  180.00   0.0  0
 0C7  CONST_40  C24  C25  C15  N14  180.00   0.0  0
 0C7  CONST_41  C17  C16  C15  N14  180.00   0.0  0
 0C7  CONST_42  H4   C06  C07  C02  180.00   0.0  0
 0C7  CONST_43  H2   C04  C03  C02  180.00   0.0  0
 0C7  CONST_44  H3   C05  C04  C03  180.00   0.0  0
 0C7  CONST_45  H1   C03  C04  C05  180.00   0.0  0
 0C7  CONST_46  H7   C11  C10  C09  180.00   0.0  0
 0C7  CONST_47  H6   C10  C11  N12  180.00   0.0  0
 0C7  CONST_48  H12  C24  C25  C15  180.00   0.0  0
 0C7  CONST_49  H10  C17  C16  C15  180.00   0.0  0
 0C7  CONST_50  H13  C25  C15  C16  180.00   0.0  0
 0C7  CONST_51  H11  N20  C19  C18    0.00   0.0  0
 0C7  CONST_52  H9   C16  C17  C18  180.00   0.0  0
 0C7  Var_01    C09  N08  C07  C02  147.02  30.0  2
 0C7  Var_02    C10  C09  N08  C07  178.38  30.0  2
 0C7  Var_03    C15  N14  C13  N12   -1.05  30.0  2
 0C7  Var_04    C25  C15  N14  C13   -2.64  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
 0C7  plan-1  C18  0.020
 0C7  plan-1  C19  0.020
 0C7  plan-1  N20  0.020
 0C7  plan-1  N21  0.020
 0C7  plan-1  N22  0.020
 0C7  plan-1  N23  0.020
 0C7  plan-1  H11  0.020
 0C7  plan-2  CL2  0.020
 0C7  plan-2  C02  0.020
 0C7  plan-2  C03  0.020
 0C7  plan-2  C04  0.020
 0C7  plan-2  C05  0.020
 0C7  plan-2  C06  0.020
 0C7  plan-2  C07  0.020
 0C7  plan-2  N08  0.020
 0C7  plan-2  H1   0.020
 0C7  plan-2  H2   0.020
 0C7  plan-2  H3   0.020
 0C7  plan-2  H4   0.020
 0C7  plan-3  N08  0.020
 0C7  plan-3  C09  0.020
 0C7  plan-3  C10  0.020
 0C7  plan-3  C11  0.020
 0C7  plan-3  N12  0.020
 0C7  plan-3  C13  0.020
 0C7  plan-3  N14  0.020
 0C7  plan-3  N26  0.020
 0C7  plan-3  H6   0.020
 0C7  plan-3  H7   0.020
 0C7  plan-4  N14  0.020
 0C7  plan-4  C15  0.020
 0C7  plan-4  C16  0.020
 0C7  plan-4  C17  0.020
 0C7  plan-4  C18  0.020
 0C7  plan-4  C19  0.020
 0C7  plan-4  C24  0.020
 0C7  plan-4  C25  0.020
 0C7  plan-4  H9   0.020
 0C7  plan-4  H10  0.020
 0C7  plan-4  H12  0.020
 0C7  plan-4  H13  0.020

