# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 14:16:14 2020
#   Inital geometry file: a 77 line input string
#   Ligand name: 6-(3-chlorophenyl)pteridine-2,4,7-triamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nc(N)c2nc(c(N)nc2n1)c3cccc(Cl)c3
#
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
 AUE  AUE  6-(3-chlorophenyl)pteridine-2,4,7-triamine  ligand  30  20  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_AUE
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
 AUE  N01  N   N     0  -0.510  -3.8833   1.5023  -0.2220
 AUE  C02  C   CR6   0   0.543  -4.4295   0.3166   0.1168
 AUE  N03  N   N     0  -0.517  -3.7989  -0.8271   0.3605
 AUE  C04  C   CR66  0   0.389  -2.4655  -0.7912   0.2523
 AUE  C05  C   CR66  0  -0.017  -1.7780   0.3825  -0.1028
 AUE  C06  C   CR6   0   0.472  -2.5705   1.5531  -0.3342
 AUE  N07  N   N     0  -0.456  -1.7724  -1.9114   0.5075
 AUE  C08  C   CR6   0   0.420  -0.4606  -1.8818   0.3867
 AUE  C09  C   CR6   0   0.096   0.2311  -0.6866  -0.0401
 AUE  N10  N   N     0  -0.384  -0.4505   0.4059  -0.2422
 AUE  C11  C   CR6   0   0.048   1.6948  -0.6230  -0.2284
 AUE  C12  C   CR16  0  -0.303   2.3925  -1.6039  -0.9335
 AUE  C13  C   CR16  0  -0.242   3.7602  -1.4845  -1.1314
 AUE  C14  C   CR16  0  -0.222   4.4560  -0.3935  -0.6332
 AUE  C15  C   CR6   0  -0.022   3.7527   0.5803   0.0603
 AUE  C16  C   CR16  0  -0.244   2.3879   0.4828   0.2637
 AUE  N17  N   NH2   0  -0.809  -1.9786   2.6963  -0.6683
 AUE  N18  N   NH2   0  -0.815  -5.7661   0.3137   0.2337
 AUE  N19  N   NH2   0  -0.827   0.2163  -3.0091   0.6710
 AUE  CL   CL  CL    0  -0.126   4.6027   1.9526   0.6932
 AUE  H1   H   HCR6  0   0.276   1.8692  -2.4533  -1.3524
 AUE  H2   H   HCR6  0   0.273   4.2914  -2.2460  -1.6862
 AUE  H3   H   HCR6  0   0.283   5.5228  -0.3027  -0.7847
 AUE  H4   H   HCR6  0   0.277   1.8587   1.2543   0.8066
 AUE  H5   H   HNH2  0   0.410  -0.9771   2.7506  -0.7360
 AUE  H6   H   HNH2  0   0.404  -2.5214   3.5284  -0.8220
 AUE  H7   H   HNH2  0   0.397  -6.2988   1.1209  -0.0367
 AUE  H8   H   HNH2  0   0.397  -6.2537  -0.5480   0.4017
 AUE  H9   H   HNH2  0   0.400  -0.2922  -3.7567   1.1142
 AUE  H10  H   HNH2  0   0.410   1.2059  -2.9839   0.8472

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
 AUE  CL   C15  single    1.734  0.020  1.734
 AUE  C15  C14  aromatic  1.387  0.020  1.387
 AUE  C15  C16  aromatic  1.383  0.020  1.383
 AUE  C14  C13  aromatic  1.387  0.020  1.387
 AUE  C16  C11  aromatic  1.395  0.020  1.395
 AUE  C13  C12  aromatic  1.387  0.020  1.387
 AUE  C11  C12  aromatic  1.395  0.020  1.395
 AUE  C11  C09  single    1.477  0.020  1.477
 AUE  N19  C08  single    1.345  0.020  1.345
 AUE  C09  C08  aromatic  1.445  0.020  1.445
 AUE  C09  N10  aromatic  1.303  0.020  1.303
 AUE  C08  N07  aromatic  1.318  0.020  1.318
 AUE  N10  C05  aromatic  1.335  0.020  1.335
 AUE  N07  C04  aromatic  1.342  0.020  1.342
 AUE  C05  C04  aromatic  1.406  0.020  1.406
 AUE  C05  C06  aromatic  1.432  0.020  1.432
 AUE  N17  C06  single    1.330  0.020  1.330
 AUE  C04  N03  aromatic  1.338  0.020  1.338
 AUE  C06  N01  aromatic  1.319  0.020  1.319
 AUE  N03  C02  aromatic  1.329  0.020  1.329
 AUE  N01  C02  aromatic  1.349  0.020  1.349
 AUE  C02  N18  single    1.342  0.020  1.342
 AUE  C12  H1   single    0.930  0.020  1.080
 AUE  C13  H2   single    0.930  0.020  1.080
 AUE  C14  H3   single    0.930  0.020  1.080
 AUE  C16  H4   single    0.930  0.020  1.080
 AUE  N17  H5   single    0.860  0.020  1.020
 AUE  N17  H6   single    0.860  0.020  1.020
 AUE  N18  H7   single    0.860  0.020  1.020
 AUE  N18  H8   single    0.860  0.020  1.020
 AUE  N19  H9   single    0.890  0.020  1.040
 AUE  N19  H10  single    0.890  0.020  1.040

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
 AUE  C06  N01  C02  117.28  3.000
 AUE  N18  C02  N03  117.07  3.000
 AUE  N18  C02  N01  115.29  3.000
 AUE  N03  C02  N01  127.64  3.000
 AUE  C04  N03  C02  115.78  3.000
 AUE  N07  C04  C05  119.50  3.000
 AUE  C05  C04  N03  122.02  3.000
 AUE  N07  C04  N03  118.48  3.000
 AUE  N10  C05  C06  121.26  3.000
 AUE  C06  C05  C04  116.90  3.000
 AUE  N10  C05  C04  121.83  3.000
 AUE  N17  C06  C05  119.79  3.000
 AUE  N17  C06  N01  119.84  3.000
 AUE  C05  C06  N01  120.37  3.000
 AUE  C08  N07  C04  118.56  3.000
 AUE  N19  C08  C09  120.97  3.000
 AUE  C09  C08  N07  121.47  3.000
 AUE  N19  C08  N07  117.56  3.000
 AUE  C11  C09  N10  117.54  3.000
 AUE  N10  C09  C08  119.25  3.000
 AUE  C11  C09  C08  123.19  3.000
 AUE  C09  N10  C05  119.28  3.000
 AUE  C16  C11  C12  119.16  3.000
 AUE  C12  C11  C09  121.99  3.000
 AUE  C16  C11  C09  118.79  3.000
 AUE  H1   C12  C13  119.29  3.000
 AUE  H1   C12  C11  120.38  3.000
 AUE  C13  C12  C11  120.31  3.000
 AUE  H2   C13  C14  119.46  3.000
 AUE  H2   C13  C12  119.79  3.000
 AUE  C14  C13  C12  120.75  3.000
 AUE  H3   C14  C15  120.75  3.000
 AUE  H3   C14  C13  120.72  3.000
 AUE  C15  C14  C13  118.53  3.000
 AUE  CL   C15  C16  119.06  3.000
 AUE  C16  C15  C14  121.62  3.000
 AUE  CL   C15  C14  119.32  3.000
 AUE  H4   C16  C15  120.42  3.000
 AUE  H4   C16  C11  119.96  3.000
 AUE  C15  C16  C11  119.62  3.000
 AUE  H6   N17  H5   118.88  3.000
 AUE  H6   N17  C06  120.64  3.000
 AUE  H5   N17  C06  120.44  3.000
 AUE  H8   N18  H7   118.50  3.000
 AUE  H8   N18  C02  120.01  3.000
 AUE  H7   N18  C02  120.22  3.000
 AUE  H10  N19  H9   116.01  3.000
 AUE  H10  N19  C08  120.75  3.000
 AUE  H9   N19  C08  117.46  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
 AUE  CONST_01  N10  C05  C06  N01  180.00  0.0  0
 AUE  CONST_02  C04  C05  C06  N01    0.00  0.0  0
 AUE  CONST_03  C04  N03  C02  N01    0.00  0.0  0
 AUE  CONST_04  N07  C04  N03  C02  180.00  0.0  0
 AUE  CONST_05  C05  C04  N03  C02    0.00  0.0  0
 AUE  CONST_06  C05  C06  N01  C02    0.00  0.0  0
 AUE  CONST_07  C08  N07  C04  N03  180.00  0.0  0
 AUE  CONST_08  N10  C05  C04  N03  180.00  0.0  0
 AUE  CONST_09  C06  C05  C04  N03    0.00  0.0  0
 AUE  CONST_10  C06  N01  C02  N03    0.00  0.0  0
 AUE  CONST_11  C09  C08  N07  C04    0.00  0.0  0
 AUE  CONST_12  C09  N10  C05  C04    0.00  0.0  0
 AUE  CONST_13  C11  C09  N10  C05  180.00  0.0  0
 AUE  CONST_14  C08  C09  N10  C05    0.00  0.0  0
 AUE  CONST_15  C08  N07  C04  C05    0.00  0.0  0
 AUE  CONST_16  C09  N10  C05  C06  180.00  0.0  0
 AUE  CONST_17  N07  C04  C05  C06  180.00  0.0  0
 AUE  CONST_18  C11  C09  C08  N07  180.00  0.0  0
 AUE  CONST_19  N10  C09  C08  N07    0.00  0.0  0
 AUE  CONST_20  N10  C05  C04  N07    0.00  0.0  0
 AUE  CONST_23  C15  C16  C11  C09  180.00  0.0  0
 AUE  CONST_24  C13  C12  C11  C09  180.00  0.0  0
 AUE  CONST_27  C14  C15  C16  C11    0.00  0.0  0
 AUE  CONST_28  C14  C13  C12  C11    0.00  0.0  0
 AUE  CONST_29  C15  C14  C13  C12    0.00  0.0  0
 AUE  CONST_30  C15  C16  C11  C12    0.00  0.0  0
 AUE  CONST_31  C16  C15  C14  C13    0.00  0.0  0
 AUE  CONST_32  C16  C11  C12  C13    0.00  0.0  0
 AUE  CONST_33  N17  C06  N01  C02  180.00  0.0  0
 AUE  CONST_34  N19  C08  N07  C04  180.00  0.0  0
 AUE  CONST_35  N17  C06  C05  C04  180.00  0.0  0
 AUE  CONST_36  N18  C02  N03  C04  180.00  0.0  0
 AUE  CONST_37  N18  C02  N01  C06  180.00  0.0  0
 AUE  CONST_38  N19  C08  C09  N10  180.00  0.0  0
 AUE  CONST_39  N17  C06  C05  N10    0.00  0.0  0
 AUE  CONST_40  CL   C15  C16  C11  180.00  0.0  0
 AUE  CONST_41  N19  C08  C09  C11    0.00  0.0  0
 AUE  CONST_42  CL   C15  C14  C13  180.00  0.0  0
 AUE  CONST_43  H4   C16  C11  C09    0.00  0.0  0
 AUE  CONST_44  H1   C12  C11  C09    0.00  0.0  0
 AUE  CONST_45  H2   C13  C12  C11  180.00  0.0  0
 AUE  CONST_46  H3   C14  C13  C12  180.00  0.0  0
 AUE  CONST_47  H5   N17  C06  N01  180.00  0.0  0
 AUE  CONST_48  H6   N17  C06  N01    0.00  0.0  0
 AUE  CONST_49  H7   N18  C02  N01    0.00  0.0  0
 AUE  CONST_50  H8   N18  C02  N01  180.00  0.0  0
 AUE  CONST_51  H9   N19  C08  N07    0.00  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
 AUE  plan-1  C09  0.020
 AUE  plan-1  C11  0.020
 AUE  plan-1  C12  0.020
 AUE  plan-1  C13  0.020
 AUE  plan-1  C14  0.020
 AUE  plan-1  C15  0.020
 AUE  plan-1  C16  0.020
 AUE  plan-1  CL   0.020
 AUE  plan-1  H1   0.020
 AUE  plan-1  H2   0.020
 AUE  plan-1  H3   0.020
 AUE  plan-1  H4   0.020
 AUE  plan-2  N01  0.020
 AUE  plan-2  C02  0.020
 AUE  plan-2  N03  0.020
 AUE  plan-2  C04  0.020
 AUE  plan-2  C05  0.020
 AUE  plan-2  C06  0.020
 AUE  plan-2  N07  0.020
 AUE  plan-2  C08  0.020
 AUE  plan-2  C09  0.020
 AUE  plan-2  N10  0.020
 AUE  plan-2  C11  0.020
 AUE  plan-2  N17  0.020
 AUE  plan-2  N18  0.020
 AUE  plan-2  N19  0.020
 AUE  plan-3  C06  0.020
 AUE  plan-3  N17  0.020
 AUE  plan-3  H5   0.020
 AUE  plan-3  H6   0.020
 AUE  plan-4  C02  0.020
 AUE  plan-4  N18  0.020
 AUE  plan-4  H7   0.020
 AUE  plan-4  H8   0.020
 AUE  plan-5  C08  0.020
 AUE  plan-5  N19  0.020
 AUE  plan-5  H9   0.020
 AUE  plan-5  H10  0.020

