7TD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C3 | sing | 1.53Å | 1.55Å | |
| N1 | C3 | sing | 1.47Å | 1.47Å | |
| C16 | C15 | sing | 1.47Å | 1.47Å | |
| C15 | C6 | trip | 1.17Å | 1.23Å | |
| C3 | C5 | sing | 1.53Å | 1.54Å | |
| C3 | C1 | sing | 1.53Å | 1.58Å | |
| C6 | C7 | sing | 1.47Å | 1.47Å | |
| C7 | O2 | sing | 1.43Å | 1.43Å | |
| O2 | C8 | sing | 1.36Å | 1.38Å | |
| C9 | C8 | doub | 1.39Å | 1.42Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.42Å | Aromatic |
| C8 | C13 | sing | 1.39Å | 1.43Å | Aromatic |
| C10 | C11 | doub | 1.40Å | 1.42Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.42Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.43Å | Aromatic |
| C11 | C14 | sing | 1.48Å | 1.51Å | |
| N2 | C14 | sing | 1.35Å | 1.35Å | |
| N2 | C1 | sing | 1.46Å | 1.47Å | |
| C14 | O3 | doub | 1.22Å | 1.24Å | |
| C1 | C2 | sing | 1.51Å | 1.55Å | |
| O1 | C2 | doub | 1.21Å | 1.23Å | |
| C2 | N3 | sing | 1.35Å | 1.35Å | |
| N3 | O4 | sing | 1.42Å | 1.42Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C16 | H4 | sing | 1.09Å | 1.10Å | |
| C16 | H5 | sing | 1.09Å | 1.10Å | |
| C16 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C5 | H12 | sing | 1.09Å | 1.10Å | |
| N1 | H13 | sing | 1.01Å | 1.00Å | |
| N1 | H14 | sing | 1.01Å | 1.00Å | |
| C7 | H16 | sing | 1.09Å | 1.10Å | |
| C7 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.08Å | 1.08Å | |
| C10 | H19 | sing | 1.08Å | 1.08Å | |
| N2 | H20 | sing | 0.97Å | 1.00Å | |
| N3 | H21 | sing | 0.97Å | 1.00Å | |
| O4 | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C3 | N1 | 104.9° | 109.4° |
| C4 | C3 | C5 | 107.3° | 109.5° |
| C4 | C3 | C1 | 114.7° | 109.5° |
| C3 | C4 | H7 | 109.5° | 109.5° |
| C3 | C4 | H8 | 109.5° | 109.4° |
| C3 | C4 | H9 | 109.4° | 109.5° |
| N1 | C3 | C5 | 107.6° | 109.5° |
| N1 | C3 | C1 | 110.0° | 109.5° |
| C3 | N1 | H13 | 109.5° | 111.1° |
| C3 | N1 | H14 | 109.5° | 111.0° |
| C16 | C15 | C6 | 179.1° | 180.0° |
| C15 | C16 | H4 | 109.5° | 109.5° |
| C15 | C16 | H5 | 109.5° | 109.5° |
| C15 | C16 | H6 | 109.5° | 109.4° |
| C15 | C6 | C7 | 177.2° | 180.0° |
| C5 | C3 | C1 | 111.8° | 109.5° |
| C3 | C5 | H10 | 109.5° | 109.5° |
| C3 | C5 | H11 | 109.4° | 109.5° |
| C3 | C5 | H12 | 109.4° | 109.5° |
| C3 | C1 | N2 | 111.8° | 109.5° |
| C3 | C1 | C2 | 116.2° | 109.5° |
| C3 | C1 | H1 | 106.0° | 109.4° |
| C6 | C7 | O2 | 111.3° | 109.4° |
| C6 | C7 | H16 | 109.0° | 109.4° |
| C6 | C7 | H17 | 109.0° | 109.5° |
| C7 | O2 | C8 | 121.4° | 117.0° |
| O2 | C7 | H16 | 109.0° | 109.5° |
| O2 | C7 | H17 | 109.0° | 109.5° |
| O2 | C8 | C9 | 115.4° | 119.9° |
| O2 | C8 | C13 | 125.7° | 119.9° |
| C8 | C9 | C10 | 120.7° | 120.1° |
| C9 | C8 | C13 | 118.8° | 120.1° |
| C8 | C9 | H18 | 119.7° | 119.9° |
| C9 | C10 | C11 | 120.7° | 119.9° |
| C10 | C9 | H18 | 119.7° | 120.0° |
| C9 | C10 | H19 | 119.7° | 120.0° |
| C8 | C13 | C12 | 120.8° | 120.1° |
| C8 | C13 | H3 | 119.6° | 119.9° |
| C10 | C11 | C12 | 118.9° | 119.8° |
| C10 | C11 | C14 | 118.6° | 120.1° |
| C11 | C10 | H19 | 119.7° | 120.0° |
| C13 | C12 | C11 | 120.1° | 119.9° |
| C13 | C12 | H2 | 119.9° | 120.0° |
| C12 | C13 | H3 | 119.6° | 120.0° |
| C12 | C11 | C14 | 122.4° | 120.1° |
| C11 | C12 | H2 | 120.0° | 120.1° |
| C11 | C14 | N2 | 118.6° | 120.0° |
| C11 | C14 | O3 | 119.7° | 120.0° |
| C14 | N2 | C1 | 124.1° | 120.0° |
| N2 | C14 | O3 | 121.6° | 120.0° |
| C14 | N2 | H20 | 117.9° | 120.0° |
| N2 | C1 | C2 | 108.7° | 109.5° |
| N2 | C1 | H1 | 107.3° | 109.5° |
| C1 | N2 | H20 | 118.0° | 120.0° |
| C1 | C2 | O1 | 120.6° | 120.0° |
| C1 | C2 | N3 | 118.4° | 120.0° |
| C2 | C1 | H1 | 106.3° | 109.5° |
| O1 | C2 | N3 | 120.8° | 120.0° |
| C2 | N3 | O4 | 111.8° | 120.0° |
| C2 | N3 | H21 | 124.1° | 120.0° |
| O4 | N3 | H21 | 124.1° | 120.0° |
| N3 | O4 | H22 | 109.5° | 114.0° |
| H4 | C16 | H5 | 109.5° | 109.5° |
| H4 | C16 | H6 | 109.5° | 109.5° |
| H5 | C16 | H6 | 109.4° | 109.4° |
| H7 | C4 | H8 | 109.5° | 109.5° |
| H7 | C4 | H9 | 109.5° | 109.5° |
| H8 | C4 | H9 | 109.5° | 109.5° |
| H10 | C5 | H11 | 109.5° | 109.4° |
| H10 | C5 | H12 | 109.5° | 109.4° |
| H11 | C5 | H12 | 109.5° | 109.5° |
| H13 | N1 | H14 | 109.4° | 111.0° |
| H16 | C7 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C3 | N1 | C5 | 114.1° | 120.0° |
| C4 | C3 | N1 | C1 | 123.9° | 120.0° |
| C4 | C3 | C5 | C1 | 126.7° | 120.0° |
| C4 | C3 | C1 | N2 | 51.5° | 65.0° |
| C4 | C3 | C1 | C2 | 74.1° | 174.9° |
| C4 | C3 | C1 | H1 | 168.1° | 54.9° |
| C3 | C4 | H7 | H8 | 120.0° | 120.0° |
| C3 | C4 | H7 | H9 | 120.0° | 120.0° |
| C3 | C4 | H8 | H9 | 120.0° | 120.0° |
| C4 | C3 | C5 | H10 | 180.0° | 180.0° |
| C4 | C3 | C5 | H11 | 60.0° | 60.0° |
| C4 | C3 | C5 | H12 | 60.0° | 60.0° |
| C4 | C3 | N1 | H13 | 180.0° | 64.0° |
| C4 | C3 | N1 | H14 | 60.0° | 60.0° |
| N1 | C3 | C5 | C1 | 120.9° | 120.0° |
| N1 | C3 | C1 | N2 | 66.5° | 175.0° |
| N1 | C3 | C1 | C2 | 168.0° | 55.0° |
| N1 | C3 | C1 | H1 | 50.2° | 65.0° |
| N1 | C3 | C4 | H7 | 180.0° | 53.5° |
| N1 | C3 | C4 | H8 | 60.0° | 66.5° |
| N1 | C3 | C4 | H9 | 60.0° | 173.4° |
| N1 | C3 | C5 | H10 | 67.6° | 60.0° |
| N1 | C3 | C5 | H11 | 52.4° | 60.0° |
| N1 | C3 | C5 | H12 | 172.4° | 180.0° |
| C3 | N1 | H13 | H14 | 120.0° | 124.0° |
| C16 | C15 | C6 | C7 | 135.2° | 103.1° |
| C15 | C16 | H4 | H5 | 120.0° | 120.0° |
| C15 | C16 | H4 | H6 | 120.0° | 120.0° |
| C15 | C16 | H5 | H6 | 120.0° | 119.9° |
| C15 | C6 | C7 | O2 | 179.3° | 82.7° |
| C6 | C15 | C16 | H4 | 180.0° | 5.8° |
| C6 | C15 | C16 | H5 | 60.0° | 125.8° |
| C6 | C15 | C16 | H6 | 60.0° | 114.2° |
| C15 | C6 | C7 | H16 | 59.1° | 157.3° |
| C15 | C6 | C7 | H17 | 60.4° | 37.3° |
| C5 | C3 | C1 | N2 | 174.0° | 55.0° |
| C5 | C3 | C1 | C2 | 48.5° | 65.1° |
| C5 | C3 | C1 | H1 | 69.3° | 174.9° |
| C5 | C3 | C4 | H7 | 65.8° | 66.6° |
| C5 | C3 | C4 | H8 | 54.2° | 173.4° |
| C5 | C3 | C4 | H9 | 174.2° | 53.4° |
| C3 | C5 | H10 | H11 | 120.0° | 120.0° |
| C3 | C5 | H10 | H12 | 120.0° | 120.0° |
| C3 | C5 | H11 | H12 | 120.0° | 120.0° |
| C5 | C3 | N1 | H13 | 66.0° | 176.0° |
| C5 | C3 | N1 | H14 | 174.1° | 60.0° |
| C3 | C1 | N2 | C14 | 99.0° | 85.0° |
| C3 | C1 | N2 | C2 | 129.6° | 120.0° |
| C3 | C1 | N2 | H1 | 115.8° | 119.9° |
| C3 | C1 | C2 | H1 | 117.7° | 119.9° |
| C3 | C1 | C2 | O1 | 64.0° | 97.0° |
| C3 | C1 | C2 | N3 | 111.7° | 83.0° |
| C1 | C3 | C4 | H7 | 59.2° | 173.5° |
| C1 | C3 | C4 | H8 | 179.2° | 53.5° |
| C1 | C3 | C4 | H9 | 60.8° | 66.6° |
| C1 | C3 | C5 | H10 | 53.3° | 60.0° |
| C1 | C3 | C5 | H11 | 173.3° | 180.0° |
| C1 | C3 | C5 | H12 | 66.7° | 60.0° |
| C1 | C3 | N1 | H13 | 56.1° | 56.0° |
| C1 | C3 | N1 | H14 | 63.9° | 180.0° |
| C3 | C1 | N2 | H20 | 81.0° | 95.0° |
| C6 | C7 | O2 | H16 | 120.3° | 120.0° |
| C6 | C7 | O2 | H17 | 120.3° | 120.0° |
| C6 | C7 | O2 | C8 | 174.3° | 180.0° |
| C6 | C7 | H16 | H17 | 119.2° | 120.0° |
| C7 | O2 | C8 | C9 | 174.6° | 0.0° |
| C7 | O2 | C8 | C13 | 3.6° | 180.0° |
| O2 | C7 | H16 | H17 | 119.1° | 120.0° |
| O2 | C8 | C9 | C13 | 178.3° | 180.0° |
| O2 | C8 | C9 | C10 | 178.4° | 179.8° |
| O2 | C8 | C13 | C12 | 178.1° | 180.0° |
| O2 | C8 | C13 | H3 | 1.9° | 0.0° |
| C8 | O2 | C7 | H16 | 54.1° | 60.0° |
| C8 | O2 | C7 | H17 | 65.4° | 60.0° |
| O2 | C8 | C9 | H18 | 1.6° | 0.0° |
| C8 | C9 | C10 | H18 | 180.0° | 179.8° |
| C8 | C9 | C10 | C11 | 1.2° | 0.4° |
| C9 | C8 | C13 | C12 | 0.1° | 0.0° |
| C9 | C8 | C13 | H3 | 179.9° | 179.9° |
| C8 | C9 | C10 | H19 | 178.8° | 180.0° |
| C10 | C9 | C8 | C13 | 0.0° | 0.2° |
| C9 | C10 | C11 | H19 | 180.0° | 179.6° |
| C9 | C10 | C11 | C12 | 2.5° | 0.4° |
| C9 | C10 | C11 | C14 | 179.1° | 179.8° |
| C8 | C13 | C12 | H3 | 180.0° | 179.9° |
| C8 | C13 | C12 | C11 | 1.4° | 0.0° |
| C8 | C13 | C12 | H2 | 178.6° | 179.9° |
| C13 | C8 | C9 | H18 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 2.6° | 0.2° |
| C10 | C11 | C12 | C14 | 176.5° | 179.8° |
| C10 | C11 | C14 | N2 | 167.4° | 0.2° |
| C10 | C11 | C14 | O3 | 9.8° | 179.7° |
| C10 | C11 | C12 | H2 | 177.4° | 179.7° |
| C11 | C10 | C9 | H18 | 178.8° | 179.8° |
| C13 | C12 | C11 | H2 | 180.0° | 179.9° |
| C13 | C12 | C11 | C14 | 179.1° | 180.0° |
| C12 | C11 | C14 | N2 | 9.0° | 180.0° |
| C12 | C11 | C14 | O3 | 173.7° | 0.0° |
| C11 | C12 | C13 | H3 | 178.6° | 180.0° |
| C12 | C11 | C10 | H19 | 177.5° | 179.9° |
| C11 | C14 | N2 | O3 | 177.2° | 180.0° |
| C11 | C14 | N2 | C1 | 180.0° | 180.0° |
| C14 | C11 | C12 | H2 | 0.9° | 0.0° |
| C14 | C11 | C10 | H19 | 0.9° | 0.2° |
| C11 | C14 | N2 | H20 | 0.1° | 0.0° |
| C14 | N2 | C1 | H20 | 180.0° | 180.0° |
| C14 | N2 | C1 | C2 | 131.4° | 155.0° |
| C14 | N2 | C1 | H1 | 16.9° | 34.9° |
| C1 | N2 | C14 | O3 | 2.8° | 0.0° |
| N2 | C1 | C2 | H1 | 115.2° | 120.1° |
| N2 | C1 | C2 | O1 | 63.1° | 23.0° |
| N2 | C1 | C2 | N3 | 121.2° | 157.0° |
| O3 | C14 | N2 | H20 | 177.2° | 180.0° |
| C1 | C2 | O1 | N3 | 175.6° | 179.9° |
| C1 | C2 | N3 | O4 | 177.6° | 174.6° |
| C2 | C1 | N2 | H20 | 48.6° | 25.0° |
| C1 | C2 | N3 | H21 | 2.3° | 5.4° |
| O1 | C2 | N3 | O4 | 2.0° | 5.5° |
| O1 | C2 | C1 | H1 | 178.3° | 143.1° |
| O1 | C2 | N3 | H21 | 178.0° | 174.6° |
| C2 | N3 | O4 | H21 | 180.0° | 180.0° |
| N3 | C2 | C1 | H1 | 6.0° | 37.0° |
| C2 | N3 | O4 | H22 | 0.9° | 179.9° |
| H1 | C1 | N2 | H20 | 163.1° | 145.1° |
| H2 | C12 | C13 | H3 | 1.4° | 0.0° |
| H4 | C16 | H5 | H6 | 120.0° | 120.0° |
| H7 | C4 | H8 | H9 | 120.0° | 120.0° |
| H10 | C5 | H11 | H12 | 120.1° | 119.9° |
| H18 | C9 | C10 | H19 | 1.2° | 0.2° |
| H21 | N3 | O4 | H22 | 179.0° | 0.1° |
