# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 02:55:38 2020
#   Inital geometry file: a 113 line input string
#   Ligand name: (4-{[4-(3-chlorophenyl)-6-cyclopropyl-1,3,5-triazin-2-yl]amino}phenyl)acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)Cc1ccc(Nc2nc(nc(n2)c3cccc(Cl)c3)C4CC4)cc1
#
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
 2O5  2O5  '(4-{[4-(3-chlorophenyl)-6-cyclopropyl-1,3,5-triazin-2-yl]amino}phenyl)acetic acid'  ligand  43  27  .  2022-09-22  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_2O5
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
 2O5  O    O   OC    -1  -0.623  -7.4895  -1.2627   0.6923
 2O5  C16  C   C      0   0.420  -6.2865  -0.9645   0.5562
 2O5  O1   O   O      0  -0.597  -5.3252  -1.4159   1.2023
 2O5  C15  C   CH2    0  -0.691  -5.9815   0.0573  -0.5700
 2O5  C12  C   CR6    0   0.169  -4.6148   0.6592  -0.5097
 2O5  C11  C   CR16   0  -0.304  -3.5028  -0.0150  -1.0071
 2O5  C10  C   CR16   0  -0.280  -2.2254   0.5205  -0.9448
 2O5  C13  C   CR16   0  -0.308  -4.3994   1.9111   0.0586
 2O5  C14  C   CR16   0  -0.320  -3.1284   2.4564   0.1473
 2O5  C9   C   CR6    0   0.326  -2.0246   1.7646  -0.3475
 2O5  N3   N   NH1    0  -0.757  -0.7777   2.4006  -0.2601
 2O5  C8   C   C      0   0.602   0.4543   1.8717  -0.1415
 2O5  N1   N   N      0  -0.484   1.4498   2.7545  -0.0088
 2O5  C7   C   C      0   0.455   2.6559   2.2362   0.1290
 2O5  C17  C   CH1    0  -0.376   3.7980   3.1458   0.2960
 2O5  C19  C   CH2    0  -0.465   3.8137   4.4598  -0.4483
 2O5  C18  C   CH2    0  -0.464   3.6023   4.4560   1.0189
 2O5  N    N   N      0  -0.475   2.9215   0.9282   0.1306
 2O5  N2   N   N      0  -0.481   0.6188   0.5505  -0.1530
 2O5  C6   C   C      0   0.427   1.8667   0.1366  -0.0161
 2O5  C2   C   CR6    0  -0.021   2.1015  -1.3236  -0.0298
 2O5  C1   C   CR16   0  -0.266   1.0344  -2.2132  -0.1398
 2O5  C3   C   CR16   0  -0.237   3.4022  -1.8151   0.0632
 2O5  C4   C   CR6    0  -0.021   3.6139  -3.1818   0.0409
 2O5  CL   CL  CL     0  -0.124   5.2344  -3.7876   0.1498
 2O5  C5   C   CR16   0  -0.210   2.5601  -4.0767  -0.0688
 2O5  C    C   CR16   0  -0.246   1.2679  -3.5789  -0.1583
 2O5  H2   H   HCH2   0   0.247  -6.1133  -0.4681  -1.5226
 2O5  H3   H   HCH2   0   0.238  -6.7434   0.8405  -0.5543
 2O5  H4   H   HCR6   0   0.242  -3.6342  -0.9823  -1.4775
 2O5  H5   H   HCR6   0   0.266  -1.3963  -0.0288  -1.3627
 2O5  H6   H   HCR6   0   0.245  -5.2384   2.4752   0.4494
 2O5  H7   H   HCR6   0   0.263  -2.9920   3.4290   0.6063
 2O5  H8   H   HNH1   0   0.410  -0.8024   3.4039  -0.1506
 2O5  H9   H   HCH1   0   0.277   4.7467   2.6429   0.4307
 2O5  H10  H   HCH2   0   0.266   4.7706   4.7840  -0.8352
 2O5  H11  H   HCH2   0   0.260   2.9661   4.6724  -1.0866
 2O5  H12  H   HCH2   0   0.260   2.6083   4.6664   1.3909
 2O5  H13  H   HCH2   0   0.266   4.4106   4.7782   1.6618
 2O5  H14  H   HCR6   0   0.268   0.0238  -1.8353  -0.2085
 2O5  H15  H   HCR6   0   0.280   4.2341  -1.1304   0.1480
 2O5  H16  H   HCR6   0   0.286   2.7411  -5.1427  -0.0847
 2O5  H17  H   HCR6   0   0.274   0.4387  -4.2678  -0.2433

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
 2O5  O1   C16  deloc     1.243  0.020  1.243
 2O5  C16  O    deloc     1.247  0.020  1.247
 2O5  C16  C15  single    1.551  0.020  1.551
 2O5  C13  C14  aromatic  1.386  0.020  1.386
 2O5  C13  C12  aromatic  1.392  0.020  1.392
 2O5  C14  C9   aromatic  1.394  0.020  1.394
 2O5  C15  C12  single    1.495  0.020  1.495
 2O5  C12  C11  aromatic  1.392  0.020  1.392
 2O5  C9   N3   single    1.403  0.020  1.403
 2O5  C9   C10  aromatic  1.395  0.020  1.395
 2O5  N3   C8   single    1.346  0.020  1.346
 2O5  C18  C17  single    1.509  0.020  1.509
 2O5  C18  C19  single    1.482  0.020  1.482
 2O5  C11  C10  aromatic  1.386  0.020  1.386
 2O5  C8   N1   aromatic  1.337  0.020  1.337
 2O5  C8   N2   aromatic  1.332  0.020  1.332
 2O5  N1   C7   aromatic  1.320  0.020  1.320
 2O5  N2   C6   aromatic  1.322  0.020  1.322
 2O5  C7   C17  single    1.470  0.020  1.470
 2O5  C7   N    aromatic  1.335  0.020  1.335
 2O5  C17  C19  single    1.510  0.020  1.510
 2O5  C6   N    aromatic  1.327  0.020  1.327
 2O5  C6   C2   single    1.479  0.020  1.479
 2O5  C3   C2   aromatic  1.394  0.020  1.394
 2O5  C3   C4   aromatic  1.383  0.020  1.383
 2O5  C2   C1   aromatic  1.394  0.020  1.394
 2O5  CL   C4   single    1.734  0.020  1.734
 2O5  C4   C5   aromatic  1.387  0.020  1.387
 2O5  C1   C    aromatic  1.386  0.020  1.386
 2O5  C5   C    aromatic  1.388  0.020  1.388
 2O5  C15  H2   single    0.970  0.020  1.090
 2O5  C15  H3   single    0.970  0.020  1.090
 2O5  C11  H4   single    0.930  0.020  1.080
 2O5  C10  H5   single    0.930  0.020  1.080
 2O5  C13  H6   single    0.930  0.020  1.080
 2O5  C14  H7   single    0.930  0.020  1.080
 2O5  N3   H8   single    0.860  0.020  1.020
 2O5  C17  H9   single    0.970  0.020  1.090
 2O5  C19  H10  single    0.970  0.020  1.090
 2O5  C19  H11  single    0.970  0.020  1.090
 2O5  C18  H12  single    0.970  0.020  1.090
 2O5  C18  H13  single    0.970  0.020  1.090
 2O5  C1   H14  single    0.930  0.020  1.080
 2O5  C3   H15  single    0.930  0.020  1.080
 2O5  C5   H16  single    0.930  0.020  1.080
 2O5  C    H17  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
 2O5  C15  C16  O1   117.69  3.000
 2O5  C15  C16  O    115.25  3.000
 2O5  O1   C16  O    127.05  3.000
 2O5  H3   C15  H2   105.80  3.000
 2O5  H3   C15  C12  110.39  3.000
 2O5  H2   C15  C12  109.76  3.000
 2O5  H3   C15  C16  108.94  3.000
 2O5  H2   C15  C16  106.96  3.000
 2O5  C12  C15  C16  114.57  3.000
 2O5  C13  C12  C11  117.25  3.000
 2O5  C11  C12  C15  121.39  3.000
 2O5  C13  C12  C15  121.35  3.000
 2O5  H4   C11  C10  118.43  3.000
 2O5  H4   C11  C12  119.37  3.000
 2O5  C10  C11  C12  122.19  3.000
 2O5  H5   C10  C9   120.63  3.000
 2O5  H5   C10  C11  119.61  3.000
 2O5  C9   C10  C11  119.76  3.000
 2O5  H6   C13  C14  118.82  3.000
 2O5  H6   C13  C12  119.70  3.000
 2O5  C14  C13  C12  121.47  3.000
 2O5  H7   C14  C9   119.74  3.000
 2O5  H7   C14  C13  119.71  3.000
 2O5  C9   C14  C13  120.55  3.000
 2O5  N3   C9   C14  117.19  3.000
 2O5  N3   C9   C10  124.00  3.000
 2O5  C14  C9   C10  118.74  3.000
 2O5  H8   N3   C8   113.79  3.000
 2O5  H8   N3   C9   115.82  3.000
 2O5  C8   N3   C9   129.87  3.000
 2O5  N2   C8   N1   124.33  3.000
 2O5  N2   C8   N3   120.15  3.000
 2O5  N1   C8   N3   115.52  3.000
 2O5  C7   N1   C8   115.56  3.000
 2O5  N    C7   C17  116.86  3.000
 2O5  N    C7   N1   124.52  3.000
 2O5  C17  C7   N1   118.62  3.000
 2O5  H9   C17  C18  117.23  3.000
 2O5  H9   C17  C19  117.17  3.000
 2O5  C18  C17  C19   58.81  3.000
 2O5  H9   C17  C7   114.07  3.000
 2O5  C19  C17  C7   119.38  3.000
 2O5  C18  C17  C7   119.40  3.000
 2O5  H11  C19  H10  115.02  3.000
 2O5  H11  C19  C18  118.21  3.000
 2O5  H10  C19  C18  118.75  3.000
 2O5  H11  C19  C17  116.97  3.000
 2O5  H10  C19  C17  116.50  3.000
 2O5  C18  C19  C17   60.56  3.000
 2O5  H13  C18  H12  115.09  3.000
 2O5  H13  C18  C19  118.74  3.000
 2O5  H12  C18  C19  118.09  3.000
 2O5  H13  C18  C17  116.51  3.000
 2O5  H12  C18  C17  116.92  3.000
 2O5  C19  C18  C17   60.63  3.000
 2O5  C6   N    C7   115.24  3.000
 2O5  C6   N2   C8   115.24  3.000
 2O5  C2   C6   N2   117.26  3.000
 2O5  C2   C6   N    117.64  3.000
 2O5  N2   C6   N    125.11  3.000
 2O5  C3   C2   C1   119.66  3.000
 2O5  C1   C2   C6   120.62  3.000
 2O5  C3   C2   C6   119.72  3.000
 2O5  H14  C1   C    120.09  3.000
 2O5  H14  C1   C2   119.84  3.000
 2O5  C    C1   C2   120.07  3.000
 2O5  H15  C3   C4   120.62  3.000
 2O5  H15  C3   C2   120.02  3.000
 2O5  C4   C3   C2   119.36  3.000
 2O5  C5   C4   CL   119.32  3.000
 2O5  C5   C4   C3   121.50  3.000
 2O5  CL   C4   C3   119.17  3.000
 2O5  H16  C5   C    120.57  3.000
 2O5  H16  C5   C4   120.67  3.000
 2O5  C    C5   C4   118.76  3.000
 2O5  H17  C    C5   119.38  3.000
 2O5  H17  C    C1   119.98  3.000
 2O5  C5   C    C1   120.65  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
 2O5  CONST_01  C9   C14  C13  C12     0.00   0.0  0
 2O5  CONST_02  C9   C10  C11  C12     0.00   0.0  0
 2O5  CONST_03  C14  C13  C12  C11     0.00   0.0  0
 2O5  CONST_04  C14  C9   C10  C11     0.00   0.0  0
 2O5  CONST_05  C13  C14  C9   C10     0.00   0.0  0
 2O5  CONST_06  C13  C12  C11  C10     0.00   0.0  0
 2O5  CONST_07  N    C7   N1   C8      0.00   0.0  0
 2O5  CONST_08  N    C6   N2   C8      0.00   0.0  0
 2O5  CONST_09  C2   C6   N2   C8    180.00   0.0  0
 2O5  CONST_10  C6   N2   C8   N1      0.00   0.0  0
 2O5  CONST_11  C6   N    C7   N1      0.00   0.0  0
 2O5  CONST_12  N2   C8   N1   C7      0.00   0.0  0
 2O5  CONST_13  N2   C6   N    C7      0.00   0.0  0
 2O5  CONST_14  C2   C6   N    C7    180.00   0.0  0
 2O5  CONST_15  C3   C2   C6   N       0.00   0.0  0
 2O5  CONST_16  C1   C2   C6   N     180.00   0.0  0
 2O5  CONST_17  C3   C2   C6   N2    180.00   0.0  0
 2O5  CONST_18  C1   C2   C6   N2      0.00   0.0  0
 2O5  CONST_19  C4   C3   C2   C6    180.00   0.0  0
 2O5  CONST_20  C    C1   C2   C6    180.00   0.0  0
 2O5  CONST_21  C5   C4   C3   C2      0.00   0.0  0
 2O5  CONST_22  C5   C    C1   C2      0.00   0.0  0
 2O5  CONST_23  C4   C3   C2   C1      0.00   0.0  0
 2O5  CONST_24  C4   C5   C    C1      0.00   0.0  0
 2O5  CONST_25  C    C1   C2   C3      0.00   0.0  0
 2O5  CONST_26  C    C5   C4   C3      0.00   0.0  0
 2O5  CONST_27  C17  C7   N1   C8    180.00   0.0  0
 2O5  CONST_28  C6   N    C7   C17   180.00   0.0  0
 2O5  CONST_29  C14  C13  C12  C15   180.00   0.0  0
 2O5  CONST_30  C10  C11  C12  C15   180.00   0.0  0
 2O5  CONST_31  N3   C9   C10  C11   180.00   0.0  0
 2O5  CONST_32  N3   C9   C14  C13   180.00   0.0  0
 2O5  CONST_33  C7   N1   C8   N3    180.00   0.0  0
 2O5  CONST_34  C6   N2   C8   N3    180.00   0.0  0
 2O5  CONST_35  CL   C4   C3   C2    180.00   0.0  0
 2O5  CONST_36  C    C5   C4   CL    180.00   0.0  0
 2O5  CONST_37  H7   C14  C13  C12   180.00   0.0  0
 2O5  CONST_38  H5   C10  C11  C12   180.00   0.0  0
 2O5  CONST_39  H6   C13  C12  C11   180.00   0.0  0
 2O5  CONST_40  H4   C11  C12  C13   180.00   0.0  0
 2O5  CONST_41  H15  C3   C2   C6      0.00   0.0  0
 2O5  CONST_42  H14  C1   C2   C6      0.00   0.0  0
 2O5  CONST_43  H17  C    C1   C2    180.00   0.0  0
 2O5  CONST_44  H16  C5   C    C1    180.00   0.0  0
 2O5  Var_01    C18  C17  C7   N1     32.56  30.0  2
 2O5  Var_02    C19  C18  C17  C7   -108.49  30.0  1
 2O5  Var_03    C8   N3   C9   C10   -32.00  30.0  2
 2O5  Var_04    N1   C8   N3   C9   -176.53  30.0  2
 2O5  Var_05    C13  C12  C15  C16   -98.16  30.0  2
 2O5  Var_06    C12  C15  C16  O     165.62  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 2O5  chir_01  C17  C18  C7  C19  both

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
 2O5  plan-1  C15  0.020
 2O5  plan-1  C12  0.020
 2O5  plan-1  C11  0.020
 2O5  plan-1  C10  0.020
 2O5  plan-1  C13  0.020
 2O5  plan-1  C14  0.020
 2O5  plan-1  C9   0.020
 2O5  plan-1  N3   0.020
 2O5  plan-1  H4   0.020
 2O5  plan-1  H5   0.020
 2O5  plan-1  H6   0.020
 2O5  plan-1  H7   0.020
 2O5  plan-2  N3   0.020
 2O5  plan-2  C8   0.020
 2O5  plan-2  N1   0.020
 2O5  plan-2  C7   0.020
 2O5  plan-2  C17  0.020
 2O5  plan-2  N    0.020
 2O5  plan-2  N2   0.020
 2O5  plan-2  C6   0.020
 2O5  plan-2  C2   0.020
 2O5  plan-3  C6   0.020
 2O5  plan-3  C2   0.020
 2O5  plan-3  C1   0.020
 2O5  plan-3  C3   0.020
 2O5  plan-3  C4   0.020
 2O5  plan-3  CL   0.020
 2O5  plan-3  C5   0.020
 2O5  plan-3  C    0.020
 2O5  plan-3  H14  0.020
 2O5  plan-3  H15  0.020
 2O5  plan-3  H16  0.020
 2O5  plan-3  H17  0.020
 2O5  plan-4  O    0.020
 2O5  plan-4  C16  0.020
 2O5  plan-4  O1   0.020
 2O5  plan-4  C15  0.020

