ON2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N5 | C12 | sing | 1.47Å | 1.47Å | |
| C12 | C11 | sing | 1.53Å | 1.51Å | |
| O2 | C10 | doub | 1.21Å | 1.23Å | |
| C11 | C10 | sing | 1.51Å | 1.51Å | |
| C10 | N4 | sing | 1.35Å | 1.36Å | |
| N4 | C9 | sing | 1.40Å | 1.41Å | |
| C13 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| S1 | C14 | sing | 1.76Å | 1.74Å | Aromatic |
| S1 | C5 | sing | 1.76Å | 1.74Å | Aromatic |
| O1 | C4 | doub | 1.22Å | 1.23Å | |
| C9 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | N2 | sing | 1.35Å | 1.35Å | |
| C4 | C3 | sing | 1.46Å | 1.47Å | |
| N1 | C3 | sing | 1.38Å | 1.37Å | Aromatic |
| N1 | C2 | sing | 1.36Å | 1.35Å | Aromatic |
| C8 | C7 | doub | 1.36Å | 1.36Å | Aromatic |
| C5 | N2 | sing | 1.38Å | 1.37Å | |
| C5 | N3 | doub | 1.29Å | 1.29Å | Aromatic |
| C6 | C7 | sing | 1.41Å | 1.39Å | Aromatic |
| C6 | N3 | sing | 1.35Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.49Å | |
| C3 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C16 | doub | 1.35Å | 1.37Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.37Å | Aromatic |
| C15 | CL1 | sing | 1.74Å | 1.71Å | |
| C16 | CL2 | sing | 1.74Å | 1.71Å | |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| N4 | H13 | sing | 0.97Å | 1.00Å | |
| N5 | H14 | sing | 1.01Å | 1.00Å | |
| N5 | H15 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N5 | C12 | C11 | 111.1° | 109.5° |
| N5 | C12 | H5 | 109.0° | 109.5° |
| N5 | C12 | H6 | 109.1° | 109.4° |
| C12 | N5 | H14 | 109.5° | 111.0° |
| C12 | N5 | H15 | 109.4° | 111.0° |
| C12 | C11 | C10 | 115.4° | 109.5° |
| C12 | C11 | H1 | 108.0° | 109.5° |
| C12 | C11 | H2 | 108.0° | 109.4° |
| C11 | C12 | H5 | 109.1° | 109.5° |
| C11 | C12 | H6 | 109.0° | 109.5° |
| O2 | C10 | C11 | 123.2° | 120.0° |
| O2 | C10 | N4 | 124.2° | 120.0° |
| C11 | C10 | N4 | 112.6° | 120.0° |
| C10 | C11 | H1 | 108.0° | 109.5° |
| C10 | C11 | H2 | 108.0° | 109.4° |
| C10 | N4 | C9 | 129.0° | 120.0° |
| C10 | N4 | H13 | 115.5° | 120.0° |
| N4 | C9 | C13 | 122.7° | 120.1° |
| N4 | C9 | C8 | 115.2° | 120.1° |
| C9 | N4 | H13 | 115.5° | 120.0° |
| C9 | C13 | C14 | 117.0° | 120.0° |
| C13 | C9 | C8 | 122.0° | 119.8° |
| C9 | C13 | H7 | 121.5° | 120.0° |
| C13 | C14 | S1 | 129.9° | 131.2° |
| C13 | C14 | C6 | 120.8° | 120.4° |
| C14 | C13 | H7 | 121.5° | 120.0° |
| C14 | S1 | C5 | 88.4° | 90.4° |
| S1 | C14 | C6 | 109.3° | 108.4° |
| S1 | C5 | N2 | 123.5° | 124.8° |
| S1 | C5 | N3 | 116.9° | 110.4° |
| O1 | C4 | N2 | 121.4° | 120.0° |
| O1 | C4 | C3 | 121.6° | 120.0° |
| C9 | C8 | C7 | 120.5° | 120.7° |
| C9 | C8 | H4 | 119.7° | 119.6° |
| C14 | C6 | C7 | 120.7° | 118.5° |
| C14 | C6 | N3 | 115.3° | 112.8° |
| N2 | C4 | C3 | 117.0° | 119.9° |
| C4 | N2 | C5 | 124.5° | 120.0° |
| C4 | N2 | H9 | 117.8° | 120.1° |
| C4 | C3 | N1 | 119.0° | 126.3° |
| C4 | C3 | C15 | 135.2° | 126.2° |
| C3 | N1 | C2 | 110.4° | 108.6° |
| N1 | C3 | C15 | 105.8° | 107.5° |
| C3 | N1 | H8 | 124.8° | 125.7° |
| N1 | C2 | C1 | 123.2° | 125.5° |
| N1 | C2 | C16 | 107.3° | 108.9° |
| C2 | N1 | H8 | 124.8° | 125.7° |
| C8 | C7 | C6 | 118.9° | 120.6° |
| C8 | C7 | H3 | 120.5° | 119.7° |
| C7 | C8 | H4 | 119.7° | 119.6° |
| N2 | C5 | N3 | 119.6° | 124.8° |
| C5 | N2 | H9 | 117.7° | 120.0° |
| C5 | N3 | C6 | 110.0° | 117.9° |
| C7 | C6 | N3 | 124.0° | 128.7° |
| C6 | C7 | H3 | 120.6° | 119.7° |
| C1 | C2 | C16 | 129.4° | 125.6° |
| C2 | C1 | H10 | 109.5° | 109.5° |
| C2 | C1 | H11 | 109.5° | 109.5° |
| C2 | C1 | H12 | 109.5° | 109.5° |
| C3 | C15 | C16 | 108.3° | 107.1° |
| C3 | C15 | CL1 | 125.1° | 126.4° |
| C2 | C16 | C15 | 108.2° | 107.9° |
| C2 | C16 | CL2 | 124.5° | 126.0° |
| C16 | C15 | CL1 | 126.5° | 126.5° |
| C15 | C16 | CL2 | 127.2° | 126.1° |
| H1 | C11 | H2 | 109.4° | 109.4° |
| H5 | C12 | H6 | 109.5° | 109.4° |
| H10 | C1 | H11 | 109.5° | 109.5° |
| H10 | C1 | H12 | 109.5° | 109.4° |
| H11 | C1 | H12 | 109.4° | 109.4° |
| H14 | N5 | H15 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N5 | C12 | C11 | H5 | 120.3° | 120.0° |
| N5 | C12 | C11 | H6 | 120.3° | 120.0° |
| N5 | C12 | C11 | C10 | 165.1° | 179.9° |
| N5 | C12 | C11 | H1 | 74.0° | 60.0° |
| N5 | C12 | C11 | H2 | 44.3° | 60.0° |
| N5 | C12 | H5 | H6 | 119.2° | 119.9° |
| C12 | N5 | H14 | H15 | 120.0° | 123.9° |
| C12 | C11 | C10 | O2 | 7.7° | 0.1° |
| C12 | C11 | C10 | H1 | 120.9° | 120.1° |
| C12 | C11 | C10 | H2 | 120.9° | 119.9° |
| C12 | C11 | C10 | N4 | 170.4° | 180.0° |
| C12 | C11 | H1 | H2 | 117.3° | 120.0° |
| C11 | C12 | H5 | H6 | 119.2° | 120.0° |
| C11 | C12 | N5 | H14 | 180.0° | 179.9° |
| C11 | C12 | N5 | H15 | 60.0° | 56.0° |
| O2 | C10 | C11 | N4 | 178.1° | 179.9° |
| O2 | C10 | N4 | C9 | 14.6° | 4.7° |
| O2 | C10 | C11 | H1 | 113.2° | 120.0° |
| O2 | C10 | C11 | H2 | 128.6° | 120.1° |
| O2 | C10 | N4 | H13 | 165.3° | 175.3° |
| C11 | C10 | N4 | C9 | 167.3° | 175.4° |
| C10 | C11 | H1 | H2 | 117.3° | 119.9° |
| C10 | C11 | C12 | H5 | 44.9° | 59.9° |
| C10 | C11 | C12 | H6 | 74.6° | 60.1° |
| C11 | C10 | N4 | H13 | 12.7° | 4.6° |
| C10 | N4 | C9 | H13 | 180.0° | 180.0° |
| C10 | N4 | C9 | C13 | 24.9° | 35.1° |
| C10 | N4 | C9 | C8 | 157.9° | 144.9° |
| N4 | C10 | C11 | H1 | 68.8° | 59.9° |
| N4 | C10 | C11 | H2 | 49.5° | 60.1° |
| N4 | C9 | C13 | C8 | 177.0° | 180.0° |
| N4 | C9 | C13 | C14 | 178.8° | 180.0° |
| N4 | C9 | C8 | C7 | 179.9° | 180.0° |
| N4 | C9 | C8 | H4 | 0.1° | 0.1° |
| N4 | C9 | C13 | H7 | 1.2° | 0.0° |
| C9 | C13 | C14 | H7 | 180.0° | 180.0° |
| C9 | C13 | C14 | S1 | 178.9° | 179.7° |
| C9 | C13 | C14 | C6 | 0.0° | 0.0° |
| C13 | C9 | C8 | C7 | 2.6° | 0.0° |
| C13 | C9 | C8 | H4 | 177.3° | 180.0° |
| C13 | C9 | N4 | H13 | 155.0° | 144.9° |
| C13 | C14 | S1 | C6 | 179.0° | 179.7° |
| C13 | C14 | S1 | C5 | 179.6° | 180.0° |
| C14 | C13 | C9 | C8 | 1.8° | 0.1° |
| C13 | C14 | C6 | C7 | 1.0° | 0.0° |
| C13 | C14 | C6 | N3 | 178.7° | 180.0° |
| C14 | S1 | C5 | N2 | 178.4° | 179.9° |
| C14 | S1 | C5 | N3 | 3.3° | 0.3° |
| S1 | C14 | C6 | C7 | 179.9° | 179.7° |
| S1 | C14 | C6 | N3 | 0.4° | 0.2° |
| S1 | C14 | C13 | H7 | 1.1° | 0.3° |
| C5 | S1 | C14 | C6 | 1.4° | 0.3° |
| S1 | C5 | N2 | C4 | 5.3° | 179.7° |
| S1 | C5 | N2 | N3 | 178.3° | 179.8° |
| S1 | C5 | N3 | C6 | 4.0° | 0.3° |
| S1 | C5 | N2 | H9 | 174.7° | 0.2° |
| O1 | C4 | N2 | C3 | 179.6° | 179.7° |
| O1 | C4 | C3 | N1 | 12.0° | 179.7° |
| O1 | C4 | N2 | C5 | 19.7° | 0.2° |
| O1 | C4 | C3 | C15 | 164.6° | 0.3° |
| O1 | C4 | N2 | H9 | 160.3° | 179.7° |
| C9 | C8 | C7 | H4 | 180.0° | 179.9° |
| C9 | C8 | C7 | C6 | 1.6° | 0.0° |
| C9 | C8 | C7 | H3 | 178.4° | 180.0° |
| C8 | C9 | C13 | H7 | 178.2° | 180.0° |
| C8 | C9 | N4 | H13 | 22.2° | 35.1° |
| C14 | C6 | C7 | C8 | 0.2° | 0.1° |
| C14 | C6 | N3 | C5 | 2.7° | 0.0° |
| C14 | C6 | C7 | N3 | 179.7° | 179.9° |
| C14 | C6 | C7 | H3 | 179.8° | 180.0° |
| C6 | C14 | C13 | H7 | 180.0° | 180.0° |
| N2 | C4 | C3 | N1 | 168.4° | 0.0° |
| C4 | N2 | C5 | H9 | 180.0° | 179.9° |
| C4 | N2 | C5 | N3 | 173.0° | 0.0° |
| N2 | C4 | C3 | C15 | 15.0° | 180.0° |
| C4 | C3 | N1 | C15 | 177.5° | 180.0° |
| C4 | C3 | N1 | C2 | 177.9° | 180.0° |
| C3 | C4 | N2 | C5 | 159.9° | 179.9° |
| C4 | C3 | C15 | C16 | 178.3° | 180.0° |
| C4 | C3 | C15 | CL1 | 4.6° | 0.0° |
| C4 | C3 | N1 | H8 | 2.1° | 0.2° |
| C3 | C4 | N2 | H9 | 20.1° | 0.0° |
| C3 | N1 | C2 | H8 | 180.0° | 179.8° |
| C3 | N1 | C2 | C1 | 178.4° | 179.9° |
| C3 | N1 | C2 | C16 | 0.7° | 0.0° |
| N1 | C3 | C15 | C16 | 1.4° | 0.0° |
| N1 | C3 | C15 | CL1 | 178.5° | 180.0° |
| N1 | C2 | C1 | C16 | 177.1° | 179.9° |
| C2 | N1 | C3 | C15 | 0.4° | 0.0° |
| N1 | C2 | C16 | C15 | 1.6° | 0.0° |
| N1 | C2 | C16 | CL2 | 178.8° | 180.0° |
| N1 | C2 | C1 | H10 | 91.3° | 90.0° |
| N1 | C2 | C1 | H11 | 148.7° | 150.0° |
| N1 | C2 | C1 | H12 | 28.7° | 30.0° |
| C8 | C7 | C6 | H3 | 180.0° | 179.9° |
| C8 | C7 | C6 | N3 | 179.5° | 180.0° |
| N2 | C5 | N3 | C6 | 177.6° | 180.0° |
| C5 | N3 | C6 | C7 | 177.6° | 180.0° |
| N3 | C5 | N2 | H9 | 7.0° | 179.9° |
| C6 | C7 | C8 | H4 | 178.4° | 179.9° |
| N3 | C6 | C7 | H3 | 0.5° | 0.1° |
| C1 | C2 | C16 | C15 | 179.1° | 179.9° |
| C1 | C2 | C16 | CL2 | 3.7° | 0.1° |
| C1 | C2 | N1 | H8 | 1.6° | 0.3° |
| C2 | C1 | H10 | H11 | 120.0° | 120.0° |
| C2 | C1 | H10 | H12 | 120.0° | 120.0° |
| C2 | C1 | H11 | H12 | 120.0° | 120.0° |
| C3 | C15 | C16 | C2 | 1.9° | 0.0° |
| C3 | C15 | C16 | CL1 | 177.1° | 180.0° |
| C3 | C15 | C16 | CL2 | 179.0° | 180.0° |
| C15 | C3 | N1 | H8 | 179.6° | 179.8° |
| C2 | C16 | C15 | CL2 | 177.1° | 180.0° |
| C2 | C16 | C15 | CL1 | 178.9° | 180.0° |
| C16 | C2 | N1 | H8 | 179.3° | 179.8° |
| C16 | C2 | C1 | H10 | 91.6° | 89.9° |
| C16 | C2 | C1 | H11 | 28.4° | 30.1° |
| C16 | C2 | C1 | H12 | 148.4° | 150.1° |
| CL1 | C15 | C16 | CL2 | 3.9° | 0.0° |
| H1 | C11 | C12 | H5 | 165.8° | 180.0° |
| H1 | C11 | C12 | H6 | 46.3° | 60.0° |
| H2 | C11 | C12 | H5 | 76.0° | 60.0° |
| H2 | C11 | C12 | H6 | 164.5° | 180.0° |
| H3 | C7 | C8 | H4 | 1.6° | 0.0° |
| H5 | C12 | N5 | H14 | 59.7° | 60.0° |
| H5 | C12 | N5 | H15 | 60.3° | 176.1° |
| H6 | C12 | N5 | H14 | 59.8° | 59.9° |
| H6 | C12 | N5 | H15 | 179.8° | 64.0° |
| H10 | C1 | H11 | H12 | 120.0° | 120.0° |
