TO7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C5 | doub | 1.40Å | 1.38Å | Aromatic |
| C4 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C17 | sing | 1.55Å | 1.53Å | |
| C14 | C15 | sing | 1.56Å | 1.51Å | |
| C5 | C6 | sing | 1.40Å | 1.38Å | Aromatic |
| C5 | C10 | sing | 1.48Å | 1.50Å | |
| N1 | C8 | sing | 1.31Å | 1.36Å | Aromatic |
| N1 | C9 | doub | 1.30Å | 1.35Å | Aromatic |
| N2 | C8 | sing | 1.39Å | 1.45Å | |
| N3 | C9 | sing | 1.38Å | 1.34Å | |
| N3 | C17 | sing | 1.47Å | 1.44Å | |
| C8 | C7 | doub | 1.38Å | 1.48Å | Aromatic |
| C9 | S1 | sing | 1.71Å | 1.74Å | Aromatic |
| C6 | N4 | sing | 1.48Å | 1.38Å | |
| C7 | S1 | sing | 1.76Å | 1.72Å | Aromatic |
| C7 | C10 | sing | 1.41Å | 1.48Å | |
| C17 | C16 | sing | 1.56Å | 1.51Å | |
| C10 | O2 | doub | 1.22Å | 1.21Å | |
| C15 | C11 | sing | 1.56Å | 1.53Å | |
| C15 | C13 | sing | 1.57Å | 1.51Å | |
| C11 | C12 | sing | 1.55Å | 1.53Å | |
| N4 | O3 | doub | 1.22Å | 1.39Å | |
| N4 | O1 | sing | 1.22Å | 1.39Å | |
| C16 | C12 | sing | 1.56Å | 1.50Å | |
| C16 | C13 | sing | 1.57Å | 1.50Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| N2 | H5 | sing | 0.97Å | 1.00Å | |
| N2 | H6 | sing | 0.97Å | 1.00Å | |
| N3 | H7 | sing | 0.97Å | 1.00Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 120.2° | 120.2° |
| C1 | C2 | C4 | 119.4° | 120.3° |
| C2 | C1 | H1 | 119.9° | 119.9° |
| C1 | C2 | H4 | 120.3° | 119.9° |
| C1 | C3 | C5 | 120.6° | 119.9° |
| C3 | C1 | H1 | 119.9° | 120.0° |
| C1 | C3 | H3 | 119.7° | 120.1° |
| C2 | C4 | C6 | 119.6° | 120.1° |
| C2 | C4 | H2 | 120.2° | 119.9° |
| C4 | C2 | H4 | 120.3° | 119.9° |
| C3 | C5 | C6 | 119.1° | 119.7° |
| C3 | C5 | C10 | 117.3° | 120.1° |
| C5 | C3 | H3 | 119.7° | 120.1° |
| C4 | C6 | C5 | 121.1° | 119.9° |
| C4 | C6 | N4 | 118.8° | 120.1° |
| C6 | C4 | H2 | 120.2° | 119.9° |
| C17 | C14 | C15 | 101.5° | 104.6° |
| C14 | C17 | N3 | 113.0° | 110.4° |
| C14 | C17 | C16 | 103.2° | 104.7° |
| C14 | C17 | H8 | 108.9° | 110.5° |
| C17 | C14 | H14 | 111.4° | 110.4° |
| C17 | C14 | H15 | 111.4° | 110.4° |
| C14 | C15 | C11 | 108.5° | 104.5° |
| C14 | C15 | C13 | 101.4° | 100.7° |
| C15 | C14 | H14 | 111.4° | 110.4° |
| C15 | C14 | H15 | 111.4° | 110.5° |
| C14 | C15 | H16 | 114.2° | 115.9° |
| C6 | C5 | C10 | 123.5° | 120.2° |
| C5 | C6 | N4 | 120.1° | 120.1° |
| C5 | C10 | C7 | 128.4° | 120.0° |
| C5 | C10 | O2 | 117.0° | 120.0° |
| C8 | N1 | C9 | 107.6° | 117.3° |
| N1 | C8 | N2 | 121.8° | 123.2° |
| N1 | C8 | C7 | 118.4° | 113.6° |
| N1 | C9 | N3 | 120.4° | 124.6° |
| N1 | C9 | S1 | 116.8° | 110.8° |
| N2 | C8 | C7 | 119.8° | 123.2° |
| C8 | N2 | H5 | 109.5° | 120.0° |
| C8 | N2 | H6 | 109.4° | 120.0° |
| C9 | N3 | C17 | 119.3° | 120.0° |
| N3 | C9 | S1 | 122.7° | 124.6° |
| C9 | N3 | H7 | 107.0° | 120.0° |
| N3 | C17 | C16 | 112.2° | 110.4° |
| C17 | N3 | H7 | 106.9° | 119.9° |
| N3 | C17 | H8 | 110.2° | 110.3° |
| C8 | C7 | S1 | 106.5° | 107.6° |
| C8 | C7 | C10 | 126.0° | 126.2° |
| C9 | S1 | C7 | 90.8° | 90.6° |
| C6 | N4 | O3 | 118.8° | 120.1° |
| C6 | N4 | O1 | 118.9° | 120.0° |
| S1 | C7 | C10 | 127.4° | 126.2° |
| C7 | C10 | O2 | 114.6° | 120.0° |
| C17 | C16 | C12 | 106.4° | 104.5° |
| C17 | C16 | C13 | 103.6° | 100.6° |
| C16 | C17 | H8 | 109.1° | 110.4° |
| C17 | C16 | H9 | 114.2° | 115.9° |
| C11 | C15 | C13 | 103.2° | 100.7° |
| C15 | C11 | C12 | 102.5° | 104.7° |
| C11 | C15 | H16 | 114.0° | 115.9° |
| C15 | C11 | H17 | 111.2° | 110.5° |
| C15 | C11 | H18 | 111.2° | 110.4° |
| C15 | C13 | C16 | 93.1° | 96.0° |
| C15 | C13 | H10 | 113.4° | 112.1° |
| C15 | C13 | H11 | 113.4° | 112.1° |
| C13 | C15 | H16 | 114.3° | 116.8° |
| C11 | C12 | C16 | 102.3° | 104.6° |
| C11 | C12 | H12 | 111.2° | 110.4° |
| C11 | C12 | H13 | 111.2° | 110.5° |
| C12 | C11 | H17 | 111.2° | 110.4° |
| C12 | C11 | H18 | 111.2° | 110.4° |
| O3 | N4 | O1 | 122.2° | 120.0° |
| C12 | C16 | C13 | 102.6° | 100.7° |
| C12 | C16 | H9 | 114.4° | 115.9° |
| C16 | C12 | H12 | 111.2° | 110.4° |
| C16 | C12 | H13 | 111.2° | 110.4° |
| C13 | C16 | H9 | 114.4° | 116.8° |
| C16 | C13 | H10 | 113.4° | 112.1° |
| C16 | C13 | H11 | 113.4° | 112.0° |
| H5 | N2 | H6 | 109.5° | 119.9° |
| H10 | C13 | H11 | 109.5° | 111.7° |
| H12 | C12 | H13 | 109.5° | 110.4° |
| H14 | C14 | H15 | 109.4° | 110.5° |
| H17 | C11 | H18 | 109.4° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | H1 | 180.0° | 179.8° |
| C1 | C2 | C4 | H4 | 180.0° | 179.9° |
| C2 | C1 | C3 | C5 | 1.0° | 0.1° |
| C1 | C2 | C4 | C6 | 0.1° | 0.1° |
| C1 | C2 | C4 | H2 | 179.9° | 180.0° |
| C2 | C1 | C3 | H3 | 179.0° | 179.9° |
| C3 | C1 | C2 | C4 | 0.1° | 0.1° |
| C1 | C3 | C5 | H3 | 180.0° | 180.0° |
| C1 | C3 | C5 | C6 | 2.0° | 0.0° |
| C1 | C3 | C5 | C10 | 178.2° | 180.0° |
| C3 | C1 | C2 | H4 | 180.0° | 180.0° |
| C2 | C4 | C6 | H2 | 180.0° | 179.9° |
| C2 | C4 | C6 | C5 | 1.1° | 0.1° |
| C2 | C4 | C6 | N4 | 179.9° | 179.9° |
| C4 | C2 | C1 | H1 | 179.9° | 179.7° |
| C3 | C5 | C6 | C4 | 2.0° | 0.0° |
| C3 | C5 | C6 | C10 | 176.0° | 179.9° |
| C3 | C5 | C6 | N4 | 179.2° | 180.0° |
| C3 | C5 | C10 | C7 | 90.6° | 103.6° |
| C3 | C5 | C10 | O2 | 86.8° | 76.5° |
| C5 | C3 | C1 | H1 | 179.0° | 179.7° |
| C4 | C6 | C5 | N4 | 178.8° | 180.0° |
| C4 | C6 | C5 | C10 | 178.0° | 180.0° |
| C4 | C6 | N4 | O3 | 170.0° | 6.0° |
| C4 | C6 | N4 | O1 | 9.5° | 174.0° |
| C6 | C4 | C2 | H4 | 179.9° | 180.0° |
| C17 | C14 | C15 | H14 | 118.7° | 118.7° |
| C17 | C14 | C15 | H15 | 118.7° | 118.8° |
| C14 | C17 | N3 | C9 | 155.0° | 89.8° |
| C14 | C17 | N3 | C16 | 116.2° | 115.2° |
| C14 | C17 | N3 | H8 | 122.1° | 122.4° |
| C14 | C17 | C16 | H8 | 115.7° | 118.9° |
| C17 | C14 | C15 | C11 | 66.0° | 70.3° |
| C17 | C14 | C15 | C13 | 42.3° | 33.8° |
| C14 | C17 | C16 | C12 | 78.8° | 70.3° |
| C14 | C17 | C16 | C13 | 29.0° | 33.8° |
| C14 | C17 | N3 | H7 | 33.6° | 90.2° |
| C14 | C17 | C16 | H9 | 154.1° | 160.8° |
| C17 | C14 | H14 | H15 | 123.7° | 122.4° |
| C17 | C14 | C15 | H16 | 165.7° | 160.9° |
| C15 | C14 | C17 | N3 | 129.3° | 118.8° |
| C15 | C14 | C17 | C16 | 8.0° | 0.0° |
| C14 | C15 | C11 | C13 | 107.0° | 104.1° |
| C14 | C15 | C11 | H16 | 128.5° | 128.9° |
| C14 | C15 | C13 | H16 | 123.4° | 126.4° |
| C14 | C15 | C11 | C12 | 75.4° | 70.3° |
| C14 | C15 | C13 | C16 | 58.4° | 53.6° |
| C15 | C14 | C17 | H8 | 107.9° | 118.8° |
| C14 | C15 | C13 | H10 | 175.6° | 63.2° |
| C14 | C15 | C13 | H11 | 58.7° | 170.3° |
| C15 | C14 | H14 | H15 | 123.7° | 122.5° |
| C14 | C15 | C11 | H17 | 43.5° | 170.9° |
| C14 | C15 | C11 | H18 | 165.7° | 48.5° |
| C6 | C5 | C10 | C7 | 93.4° | 76.3° |
| C6 | C5 | C10 | O2 | 89.2° | 103.6° |
| C5 | C6 | N4 | O3 | 8.8° | 174.0° |
| C5 | C6 | N4 | O1 | 171.7° | 6.0° |
| C5 | C6 | C4 | H2 | 178.9° | 180.0° |
| C6 | C5 | C3 | H3 | 178.0° | 179.9° |
| C5 | C10 | C7 | C8 | 133.8° | 174.6° |
| C10 | C5 | C6 | N4 | 3.2° | 0.0° |
| C5 | C10 | C7 | S1 | 50.3° | 5.7° |
| C5 | C10 | C7 | O2 | 177.5° | 179.9° |
| C10 | C5 | C3 | H3 | 1.8° | 0.0° |
| N1 | C8 | N2 | C7 | 179.4° | 180.0° |
| C8 | N1 | C9 | N3 | 179.5° | 179.9° |
| C8 | N1 | C9 | S1 | 0.2° | 0.6° |
| N1 | C8 | C7 | S1 | 1.4° | 0.0° |
| N1 | C8 | C7 | C10 | 178.0° | 179.7° |
| N1 | C8 | N2 | H5 | 0.0° | 180.0° |
| N1 | C8 | N2 | H6 | 120.0° | 0.0° |
| C9 | N1 | C8 | N2 | 179.8° | 179.6° |
| N1 | C9 | N3 | S1 | 179.3° | 179.5° |
| N1 | C9 | N3 | C17 | 177.5° | 0.5° |
| C9 | N1 | C8 | C7 | 0.8° | 0.4° |
| N1 | C9 | S1 | C7 | 0.8° | 0.5° |
| N1 | C9 | N3 | H7 | 61.2° | 179.4° |
| N2 | C8 | C7 | S1 | 179.2° | 180.0° |
| N2 | C8 | C7 | C10 | 2.6° | 0.3° |
| C8 | N2 | H5 | H6 | 120.0° | 180.0° |
| C9 | N3 | C17 | H7 | 121.4° | 180.0° |
| N3 | C9 | S1 | C7 | 179.8° | 180.0° |
| C9 | N3 | C17 | C16 | 88.9° | 155.0° |
| C9 | N3 | C17 | H8 | 32.9° | 32.7° |
| C17 | N3 | C9 | S1 | 1.9° | 180.0° |
| N3 | C17 | C16 | H8 | 122.4° | 122.3° |
| N3 | C17 | C16 | C12 | 159.3° | 170.9° |
| N3 | C17 | C16 | C13 | 92.9° | 85.0° |
| N3 | C17 | C16 | H9 | 32.1° | 42.0° |
| N3 | C17 | C14 | H14 | 111.9° | 122.4° |
| N3 | C17 | C14 | H15 | 10.6° | 0.0° |
| C8 | C7 | S1 | C9 | 1.1° | 0.3° |
| C8 | C7 | S1 | C10 | 176.6° | 179.7° |
| C8 | C7 | C10 | O2 | 43.7° | 5.3° |
| C7 | C8 | N2 | H5 | 179.4° | 0.0° |
| C7 | C8 | N2 | H6 | 59.4° | 180.0° |
| C9 | S1 | C7 | C10 | 177.7° | 180.0° |
| S1 | C9 | N3 | H7 | 119.5° | 0.0° |
| C6 | N4 | O3 | O1 | 179.6° | 180.0° |
| N4 | C6 | C4 | H2 | 0.1° | 0.0° |
| S1 | C7 | C10 | O2 | 132.2° | 174.3° |
| C17 | C16 | C13 | C15 | 53.2° | 53.6° |
| C17 | C16 | C12 | C11 | 69.0° | 70.3° |
| C17 | C16 | C12 | C13 | 108.5° | 104.1° |
| C17 | C16 | C12 | H9 | 127.1° | 128.9° |
| C17 | C16 | C13 | H9 | 125.0° | 126.4° |
| C16 | C17 | N3 | H7 | 149.7° | 25.0° |
| C17 | C16 | C13 | H10 | 170.4° | 63.2° |
| C17 | C16 | C13 | H11 | 63.9° | 170.4° |
| C17 | C16 | C12 | H12 | 49.9° | 170.9° |
| C17 | C16 | C12 | H13 | 172.2° | 48.6° |
| C16 | C17 | C14 | H14 | 126.7° | 118.8° |
| C16 | C17 | C14 | H15 | 110.8° | 118.8° |
| C11 | C15 | C13 | H16 | 124.3° | 126.4° |
| C15 | C11 | C12 | H17 | 118.9° | 118.9° |
| C15 | C11 | C12 | H18 | 118.9° | 118.8° |
| C15 | C11 | C12 | C16 | 4.6° | 0.0° |
| C11 | C15 | C13 | C16 | 53.9° | 53.6° |
| C11 | C15 | C13 | H10 | 63.3° | 170.3° |
| C11 | C15 | C13 | H11 | 171.1° | 63.1° |
| C15 | C11 | C12 | H12 | 123.4° | 118.8° |
| C15 | C11 | C12 | H13 | 114.2° | 118.8° |
| C11 | C15 | C14 | H14 | 52.8° | 48.5° |
| C11 | C15 | C14 | H15 | 175.3° | 171.0° |
| C15 | C11 | H17 | H18 | 123.2° | 122.3° |
| C13 | C15 | C11 | C12 | 31.6° | 33.8° |
| C15 | C13 | C16 | C12 | 57.4° | 53.6° |
| C15 | C13 | C16 | H10 | 117.2° | 116.8° |
| C15 | C13 | C16 | H11 | 117.2° | 116.8° |
| C15 | C13 | C16 | H9 | 178.2° | 180.0° |
| C15 | C13 | H10 | H11 | 127.7° | 126.7° |
| C13 | C15 | C14 | H14 | 161.0° | 152.5° |
| C13 | C15 | C14 | H15 | 76.5° | 85.0° |
| C13 | C15 | C11 | H17 | 150.4° | 85.0° |
| C13 | C15 | C11 | H18 | 87.3° | 152.6° |
| C11 | C12 | C16 | H12 | 118.8° | 118.8° |
| C11 | C12 | C16 | H13 | 118.8° | 118.9° |
| C11 | C12 | C16 | C13 | 39.6° | 33.8° |
| C11 | C12 | C16 | H9 | 164.0° | 160.8° |
| C11 | C12 | H12 | H13 | 123.4° | 122.5° |
| C12 | C11 | C15 | H16 | 156.1° | 160.8° |
| C12 | C11 | H17 | H18 | 123.2° | 122.4° |
| C12 | C16 | C13 | H9 | 124.4° | 126.5° |
| C12 | C16 | C17 | H8 | 36.9° | 48.7° |
| C12 | C16 | C13 | H10 | 59.8° | 170.3° |
| C12 | C16 | C13 | H11 | 174.6° | 63.2° |
| C16 | C12 | H12 | H13 | 123.4° | 122.3° |
| C16 | C12 | C11 | H17 | 114.3° | 118.9° |
| C16 | C12 | C11 | H18 | 123.5° | 118.8° |
| C13 | C16 | C17 | H8 | 144.7° | 152.7° |
| C16 | C13 | H10 | H11 | 127.7° | 126.6° |
| C13 | C16 | C12 | H12 | 158.4° | 85.0° |
| C13 | C16 | C12 | H13 | 79.3° | 152.7° |
| C16 | C13 | C15 | H16 | 178.2° | 180.0° |
| H1 | C1 | C3 | H3 | 1.0° | 0.3° |
| H1 | C1 | C2 | H4 | 0.0° | 0.2° |
| H2 | C4 | C2 | H4 | 0.1° | 0.1° |
| H7 | N3 | C17 | H8 | 88.5° | 147.3° |
| H8 | C17 | C16 | H9 | 90.2° | 80.3° |
| H8 | C17 | C14 | H14 | 10.8° | 0.1° |
| H8 | C17 | C14 | H15 | 133.4° | 122.3° |
| H9 | C16 | C13 | H10 | 64.6° | 63.2° |
| H9 | C16 | C13 | H11 | 61.0° | 63.3° |
| H9 | C16 | C12 | H12 | 77.2° | 42.0° |
| H9 | C16 | C12 | H13 | 45.1° | 80.3° |
| H10 | C13 | C15 | H16 | 61.0° | 63.3° |
| H11 | C13 | C15 | H16 | 64.6° | 63.3° |
| H12 | C12 | C11 | H17 | 4.5° | 0.1° |
| H12 | C12 | C11 | H18 | 117.6° | 122.4° |
| H13 | C12 | C11 | H17 | 126.9° | 122.3° |
| H13 | C12 | C11 | H18 | 4.7° | 0.0° |
| H14 | C14 | C15 | H16 | 75.6° | 80.4° |
| H15 | C14 | C15 | H16 | 46.9° | 42.1° |
| H16 | C15 | C11 | H17 | 85.0° | 42.0° |
| H16 | C15 | C11 | H18 | 37.2° | 80.4° |
