TOJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | N4 | sing | 1.22Å | 1.39Å | |
| O3 | N4 | doub | 1.22Å | 1.40Å | |
| N4 | C6 | sing | 1.48Å | 1.40Å | |
| C16 | C17 | sing | 1.55Å | 1.53Å | |
| C16 | C12 | sing | 1.56Å | 1.52Å | |
| N3 | C17 | sing | 1.47Å | 1.46Å | |
| N3 | C9 | sing | 1.38Å | 1.36Å | |
| C17 | C14 | sing | 1.56Å | 1.51Å | |
| N1 | C9 | doub | 1.30Å | 1.36Å | Aromatic |
| N1 | C8 | sing | 1.31Å | 1.36Å | Aromatic |
| C6 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.38Å | Aromatic |
| C9 | S1 | sing | 1.71Å | 1.74Å | Aromatic |
| N2 | C8 | sing | 1.39Å | 1.45Å | |
| C8 | C7 | doub | 1.38Å | 1.48Å | Aromatic |
| O2 | C10 | doub | 1.22Å | 1.22Å | |
| S1 | C7 | sing | 1.76Å | 1.73Å | Aromatic |
| C7 | C10 | sing | 1.41Å | 1.49Å | |
| C10 | C5 | sing | 1.48Å | 1.50Å | |
| C4 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C3 | doub | 1.40Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.56Å | 1.52Å | |
| C11 | C15 | sing | 1.55Å | 1.53Å | |
| C12 | C13 | sing | 1.57Å | 1.50Å | |
| C15 | C14 | sing | 1.56Å | 1.52Å | |
| C14 | C13 | sing | 1.57Å | 1.50Å | |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.08Å | 1.08Å | |
| N2 | H8 | sing | 0.97Å | 1.00Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| N3 | H10 | sing | 0.97Å | 1.00Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | N4 | O3 | 120.4° | 119.9° |
| O1 | N4 | C6 | 119.4° | 120.0° |
| O3 | N4 | C6 | 120.2° | 120.0° |
| N4 | C6 | C4 | 120.3° | 120.1° |
| N4 | C6 | C5 | 119.0° | 120.1° |
| C17 | C16 | C12 | 103.4° | 104.7° |
| C16 | C17 | N3 | 118.7° | 110.4° |
| C16 | C17 | C14 | 101.6° | 104.6° |
| C16 | C17 | H11 | 107.9° | 110.5° |
| C17 | C16 | H12 | 111.0° | 110.4° |
| C17 | C16 | H13 | 111.0° | 110.4° |
| C16 | C12 | C11 | 110.1° | 104.5° |
| C16 | C12 | C13 | 100.4° | 100.6° |
| C16 | C12 | H6 | 114.1° | 116.5° |
| C12 | C16 | H12 | 110.9° | 110.4° |
| C12 | C16 | H13 | 111.0° | 110.4° |
| C17 | N3 | C9 | 130.8° | 120.0° |
| N3 | C17 | C14 | 111.4° | 110.4° |
| C17 | N3 | H10 | 103.9° | 120.0° |
| N3 | C17 | H11 | 108.7° | 110.4° |
| N3 | C9 | N1 | 116.2° | 124.6° |
| N3 | C9 | S1 | 129.2° | 124.6° |
| C9 | N3 | H10 | 103.9° | 120.0° |
| C17 | C14 | C15 | 108.8° | 104.5° |
| C17 | C14 | C13 | 103.0° | 100.6° |
| C14 | C17 | H11 | 108.1° | 110.4° |
| C17 | C14 | H14 | 113.8° | 116.0° |
| C9 | N1 | C8 | 109.8° | 117.3° |
| N1 | C9 | S1 | 114.6° | 110.8° |
| N1 | C8 | N2 | 121.8° | 123.2° |
| N1 | C8 | C7 | 117.6° | 113.6° |
| C4 | C6 | C5 | 120.7° | 119.9° |
| C6 | C4 | C2 | 119.7° | 120.1° |
| C6 | C4 | H3 | 120.1° | 119.9° |
| C6 | C5 | C10 | 120.3° | 120.1° |
| C6 | C5 | C3 | 119.7° | 119.7° |
| C9 | S1 | C7 | 92.1° | 90.6° |
| N2 | C8 | C7 | 120.6° | 123.2° |
| C8 | N2 | H8 | 109.5° | 120.0° |
| C8 | N2 | H9 | 109.5° | 120.0° |
| C8 | C7 | S1 | 105.9° | 107.6° |
| C8 | C7 | C10 | 127.3° | 126.2° |
| O2 | C10 | C7 | 118.3° | 120.0° |
| O2 | C10 | C5 | 119.5° | 120.0° |
| S1 | C7 | C10 | 126.8° | 126.2° |
| C7 | C10 | C5 | 122.2° | 120.0° |
| C10 | C5 | C3 | 120.0° | 120.2° |
| C4 | C2 | C1 | 119.7° | 120.3° |
| C2 | C4 | H3 | 120.2° | 120.0° |
| C4 | C2 | H7 | 120.2° | 119.8° |
| C5 | C3 | C1 | 120.0° | 119.9° |
| C5 | C3 | H2 | 120.0° | 120.0° |
| C12 | C11 | C15 | 102.4° | 104.7° |
| C11 | C12 | C13 | 102.4° | 100.7° |
| C12 | C11 | H4 | 111.2° | 110.4° |
| C12 | C11 | H5 | 111.2° | 110.4° |
| C11 | C12 | H6 | 114.1° | 115.9° |
| C11 | C15 | C14 | 102.7° | 104.6° |
| C15 | C11 | H4 | 111.2° | 110.4° |
| C15 | C11 | H5 | 111.2° | 110.4° |
| C11 | C15 | H17 | 111.1° | 110.3° |
| C11 | C15 | H18 | 111.1° | 110.4° |
| C12 | C13 | C14 | 93.5° | 96.1° |
| C13 | C12 | H6 | 114.4° | 116.2° |
| C12 | C13 | H15 | 113.3° | 112.1° |
| C12 | C13 | H16 | 113.3° | 112.0° |
| C15 | C14 | C13 | 102.3° | 100.7° |
| C15 | C14 | H14 | 113.8° | 116.5° |
| C14 | C15 | H17 | 111.2° | 110.4° |
| C14 | C15 | H18 | 111.1° | 110.4° |
| C13 | C14 | H14 | 114.0° | 116.2° |
| C14 | C13 | H15 | 113.3° | 112.0° |
| C14 | C13 | H16 | 113.3° | 112.0° |
| C2 | C1 | C3 | 120.2° | 120.1° |
| C2 | C1 | H1 | 119.9° | 119.9° |
| C1 | C2 | H7 | 120.2° | 119.9° |
| C3 | C1 | H1 | 119.9° | 120.0° |
| C1 | C3 | H2 | 120.0° | 120.1° |
| H4 | C11 | H5 | 109.5° | 110.4° |
| H8 | N2 | H9 | 109.4° | 120.0° |
| H12 | C16 | H13 | 109.5° | 110.4° |
| H15 | C13 | H16 | 109.5° | 111.7° |
| H17 | C15 | H18 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | N4 | O3 | C6 | 179.0° | 180.0° |
| O1 | N4 | C6 | C4 | 136.0° | 174.9° |
| O1 | N4 | C6 | C5 | 44.1° | 4.9° |
| O3 | N4 | C6 | C4 | 45.0° | 5.1° |
| O3 | N4 | C6 | C5 | 134.9° | 175.1° |
| N4 | C6 | C4 | C5 | 179.9° | 179.8° |
| N4 | C6 | C5 | C10 | 0.3° | 0.2° |
| N4 | C6 | C4 | C2 | 179.7° | 180.0° |
| N4 | C6 | C5 | C3 | 179.4° | 179.8° |
| N4 | C6 | C4 | H3 | 0.3° | 0.4° |
| C17 | C16 | C12 | H12 | 119.0° | 118.8° |
| C17 | C16 | C12 | H13 | 119.0° | 118.8° |
| C16 | C17 | N3 | C14 | 117.4° | 115.2° |
| C16 | C17 | N3 | H11 | 123.6° | 122.5° |
| C16 | C17 | N3 | C9 | 16.9° | 89.9° |
| C16 | C17 | C14 | H11 | 113.3° | 118.9° |
| C17 | C16 | C12 | C11 | 69.0° | 70.2° |
| C17 | C16 | C12 | C13 | 38.4° | 33.8° |
| C16 | C17 | C14 | C15 | 74.2° | 70.3° |
| C16 | C17 | C14 | C13 | 33.8° | 33.7° |
| C17 | C16 | C12 | H6 | 161.2° | 160.4° |
| C16 | C17 | N3 | H10 | 139.7° | 90.2° |
| C17 | C16 | H12 | H13 | 122.8° | 122.4° |
| C16 | C17 | C14 | H14 | 157.8° | 160.0° |
| C12 | C16 | C17 | N3 | 125.4° | 118.8° |
| C12 | C16 | C17 | C14 | 2.9° | 0.0° |
| C16 | C12 | C11 | C13 | 106.1° | 104.1° |
| C16 | C12 | C11 | H6 | 129.8° | 129.7° |
| C16 | C12 | C11 | C15 | 70.7° | 70.2° |
| C16 | C12 | C13 | H6 | 122.6° | 126.8° |
| C16 | C12 | C13 | C14 | 57.4° | 53.6° |
| C16 | C12 | C11 | H4 | 170.5° | 170.9° |
| C16 | C12 | C11 | H5 | 48.2° | 48.5° |
| C12 | C16 | C17 | H11 | 110.6° | 118.8° |
| C12 | C16 | H12 | H13 | 122.8° | 122.4° |
| C16 | C12 | C13 | H15 | 59.8° | 63.2° |
| C16 | C12 | C13 | H16 | 174.7° | 170.3° |
| C17 | N3 | C9 | H10 | 122.7° | 179.9° |
| N3 | C17 | C14 | H11 | 119.4° | 122.3° |
| C17 | N3 | C9 | N1 | 178.4° | 0.2° |
| C17 | N3 | C9 | S1 | 1.5° | 180.0° |
| N3 | C17 | C14 | C15 | 158.5° | 170.9° |
| N3 | C17 | C14 | C13 | 93.5° | 85.0° |
| N3 | C17 | C16 | H12 | 6.4° | 122.4° |
| N3 | C17 | C16 | H13 | 115.6° | 0.0° |
| N3 | C17 | C14 | H14 | 30.5° | 41.3° |
| C9 | N3 | C17 | C14 | 100.4° | 155.0° |
| N3 | C9 | N1 | S1 | 179.9° | 179.8° |
| N3 | C9 | N1 | C8 | 180.0° | 179.9° |
| N3 | C9 | S1 | C7 | 179.9° | 180.0° |
| C9 | N3 | C17 | H11 | 140.6° | 32.7° |
| C17 | C14 | C15 | C11 | 72.6° | 70.3° |
| C17 | C14 | C13 | C12 | 56.7° | 53.6° |
| C17 | C14 | C15 | C13 | 108.5° | 104.0° |
| C17 | C14 | C15 | H14 | 128.1° | 129.4° |
| C17 | C14 | C13 | H14 | 123.8° | 126.1° |
| C14 | C17 | N3 | H10 | 22.3° | 25.0° |
| C14 | C17 | C16 | H12 | 116.1° | 118.8° |
| C14 | C17 | C16 | H13 | 122.0° | 118.8° |
| C17 | C14 | C13 | H15 | 60.5° | 63.2° |
| C17 | C14 | C13 | H16 | 174.0° | 170.3° |
| C17 | C14 | C15 | H17 | 168.5° | 171.0° |
| C17 | C14 | C15 | H18 | 46.3° | 48.5° |
| C9 | N1 | C8 | N2 | 179.7° | 179.9° |
| C9 | N1 | C8 | C7 | 0.2° | 0.2° |
| N1 | C9 | S1 | C7 | 0.1° | 0.2° |
| N1 | C9 | N3 | H10 | 55.6° | 179.8° |
| C8 | N1 | C9 | S1 | 0.1° | 0.1° |
| N1 | C8 | N2 | C7 | 179.5° | 179.9° |
| N1 | C8 | C7 | S1 | 0.1° | 0.3° |
| N1 | C8 | C7 | C10 | 179.6° | 180.0° |
| N1 | C8 | N2 | H8 | 0.0° | 180.0° |
| N1 | C8 | N2 | H9 | 120.0° | 0.1° |
| C4 | C6 | C5 | C10 | 179.7° | 180.0° |
| C6 | C4 | C2 | H3 | 180.0° | 179.5° |
| C4 | C6 | C5 | C3 | 0.6° | 0.0° |
| C6 | C4 | C2 | C1 | 0.1° | 0.5° |
| C6 | C4 | C2 | H7 | 179.9° | 180.0° |
| C6 | C5 | C10 | O2 | 59.6° | 103.8° |
| C6 | C5 | C10 | C7 | 121.4° | 76.3° |
| C6 | C5 | C10 | C3 | 179.1° | 180.0° |
| C5 | C6 | C4 | C2 | 0.2° | 0.2° |
| C6 | C5 | C3 | C1 | 0.6° | 0.0° |
| C6 | C5 | C3 | H2 | 179.4° | 179.9° |
| C5 | C6 | C4 | H3 | 179.8° | 179.7° |
| C9 | S1 | C7 | C8 | 0.0° | 0.3° |
| C9 | S1 | C7 | C10 | 179.7° | 180.0° |
| S1 | C9 | N3 | H10 | 124.2° | 0.0° |
| N2 | C8 | C7 | S1 | 179.6° | 179.8° |
| N2 | C8 | C7 | C10 | 0.1° | 0.1° |
| C8 | N2 | H8 | H9 | 120.0° | 179.9° |
| C8 | C7 | C10 | O2 | 11.7° | 5.5° |
| C8 | C7 | S1 | C10 | 179.7° | 179.7° |
| C8 | C7 | C10 | C5 | 167.3° | 174.5° |
| C7 | C8 | N2 | H8 | 179.5° | 0.1° |
| C7 | C8 | N2 | H9 | 60.5° | 180.0° |
| O2 | C10 | C7 | S1 | 168.6° | 174.9° |
| O2 | C10 | C7 | C5 | 179.0° | 180.0° |
| O2 | C10 | C5 | C3 | 119.5° | 76.2° |
| S1 | C7 | C10 | C5 | 12.3° | 5.1° |
| C7 | C10 | C5 | C3 | 59.5° | 103.7° |
| C10 | C5 | C3 | C1 | 179.7° | 180.0° |
| C10 | C5 | C3 | H2 | 0.3° | 0.1° |
| C4 | C2 | C1 | H7 | 180.0° | 179.5° |
| C4 | C2 | C1 | C3 | 0.1° | 0.5° |
| C4 | C2 | C1 | H1 | 180.0° | 179.8° |
| C5 | C3 | C1 | C2 | 0.3° | 0.3° |
| C5 | C3 | C1 | H2 | 180.0° | 179.9° |
| C5 | C3 | C1 | H1 | 179.7° | 180.0° |
| C12 | C11 | C15 | H4 | 118.8° | 118.8° |
| C12 | C11 | C15 | H5 | 118.8° | 118.7° |
| C11 | C12 | C13 | H6 | 123.9° | 126.1° |
| C12 | C11 | C15 | C14 | 0.2° | 0.0° |
| C11 | C12 | C13 | C14 | 56.1° | 53.6° |
| C12 | C11 | H4 | H5 | 123.3° | 122.4° |
| C11 | C12 | C16 | H12 | 171.9° | 48.5° |
| C11 | C12 | C16 | H13 | 50.0° | 170.9° |
| C11 | C12 | C13 | H15 | 173.3° | 170.3° |
| C11 | C12 | C13 | H16 | 61.2° | 63.1° |
| C12 | C11 | C15 | H17 | 118.7° | 118.8° |
| C12 | C11 | C15 | H18 | 119.1° | 118.8° |
| C15 | C11 | C12 | C13 | 35.4° | 33.8° |
| C11 | C15 | C14 | H17 | 118.9° | 118.7° |
| C11 | C15 | C14 | H18 | 118.9° | 118.8° |
| C11 | C15 | C14 | C13 | 35.9° | 33.8° |
| C15 | C11 | H4 | H5 | 123.3° | 122.4° |
| C15 | C11 | C12 | H6 | 159.5° | 160.1° |
| C11 | C15 | C14 | H14 | 159.4° | 160.3° |
| C11 | C15 | H17 | H18 | 123.1° | 122.4° |
| C12 | C13 | C14 | C15 | 56.2° | 53.6° |
| C12 | C13 | C14 | H15 | 117.3° | 116.8° |
| C12 | C13 | C14 | H16 | 117.3° | 116.7° |
| C13 | C12 | C11 | H4 | 83.4° | 85.0° |
| C13 | C12 | C11 | H5 | 154.3° | 152.6° |
| C13 | C12 | C16 | H12 | 80.6° | 152.6° |
| C13 | C12 | C16 | H13 | 157.4° | 85.0° |
| C12 | C13 | C14 | H14 | 179.4° | 179.7° |
| C12 | C13 | H15 | H16 | 127.5° | 126.7° |
| C15 | C14 | C13 | H14 | 123.3° | 126.8° |
| C14 | C15 | C11 | H4 | 119.1° | 118.8° |
| C14 | C15 | C11 | H5 | 118.6° | 118.8° |
| C15 | C14 | C17 | H11 | 39.2° | 48.6° |
| C15 | C14 | C13 | H15 | 173.4° | 170.4° |
| C15 | C14 | C13 | H16 | 61.1° | 63.2° |
| C14 | C15 | H17 | H18 | 123.2° | 122.4° |
| C14 | C13 | C12 | H6 | 180.0° | 179.7° |
| C13 | C14 | C17 | H11 | 147.2° | 152.7° |
| C14 | C13 | H15 | H16 | 127.5° | 126.6° |
| C13 | C14 | C15 | H17 | 83.0° | 85.0° |
| C13 | C14 | C15 | H18 | 154.8° | 152.6° |
| C2 | C1 | C3 | H1 | 180.0° | 179.7° |
| C2 | C1 | C3 | H2 | 179.7° | 179.8° |
| C1 | C2 | C4 | H3 | 179.9° | 180.0° |
| C3 | C1 | C2 | H7 | 179.9° | 180.0° |
| H1 | C1 | C3 | H2 | 0.3° | 0.1° |
| H1 | C1 | C2 | H7 | 0.0° | 0.2° |
| H3 | C4 | C2 | H7 | 0.1° | 0.5° |
| H4 | C11 | C12 | H6 | 40.7° | 41.2° |
| H4 | C11 | C15 | H17 | 0.1° | 0.1° |
| H4 | C11 | C15 | H18 | 122.0° | 122.4° |
| H5 | C11 | C12 | H6 | 81.6° | 81.2° |
| H5 | C11 | C15 | H17 | 122.5° | 122.5° |
| H5 | C11 | C15 | H18 | 0.3° | 0.0° |
| H6 | C12 | C16 | H12 | 42.1° | 80.8° |
| H6 | C12 | C16 | H13 | 79.8° | 41.6° |
| H6 | C12 | C13 | H15 | 62.7° | 63.6° |
| H6 | C12 | C13 | H16 | 62.8° | 62.9° |
| H10 | N3 | C17 | H11 | 96.7° | 147.3° |
| H11 | C17 | C16 | H12 | 130.4° | 0.0° |
| H11 | C17 | C16 | H13 | 8.5° | 122.4° |
| H11 | C17 | C14 | H14 | 88.9° | 81.0° |
| H14 | C14 | C13 | H15 | 63.3° | 62.9° |
| H14 | C14 | C13 | H16 | 62.2° | 63.6° |
| H14 | C14 | C15 | H17 | 40.5° | 41.6° |
| H14 | C14 | C15 | H18 | 81.7° | 80.9° |
