ITD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.50Å | |
| N1 | C2 | sing | 1.47Å | 1.45Å | |
| N1 | C4 | doub | 1.31Å | 1.34Å | |
| S1 | C5 | sing | 1.77Å | 1.75Å | |
| C2 | C6 | sing | 1.54Å | 1.54Å | |
| N2 | C7 | sing | 1.38Å | 1.36Å | |
| S2 | C9 | sing | 1.76Å | 1.70Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| N3 | C10 | sing | 1.47Å | 1.45Å | |
| C4 | S1 | sing | 1.78Å | 1.69Å | |
| C4 | N2 | sing | 1.37Å | 1.31Å | |
| N4 | C9 | doub | 1.30Å | 1.34Å | |
| C6 | N2 | sing | 1.49Å | 1.43Å | |
| C7 | C5 | doub | 1.32Å | 1.43Å | |
| C7 | C8 | sing | 1.51Å | 1.53Å | |
| C8 | S2 | sing | 1.81Å | 1.81Å | |
| C9 | N3 | sing | 1.38Å | 1.35Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.55Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C14 | C13 | sing | 1.53Å | 1.55Å | |
| C15 | C10 | sing | 1.53Å | 1.53Å | |
| C15 | C14 | sing | 1.53Å | 1.55Å | |
| C16 | N4 | sing | 1.47Å | 1.45Å | |
| C17 | C16 | sing | 1.53Å | 1.53Å | |
| C18 | C17 | sing | 1.53Å | 1.55Å | |
| C19 | C18 | sing | 1.53Å | 1.55Å | |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| C20 | C21 | sing | 1.53Å | 1.53Å | |
| C21 | C16 | sing | 1.53Å | 1.53Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C3 | H3B | sing | 1.09Å | 1.10Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N1 | 106.0° | 110.5° |
| C1 | C2 | C6 | 107.1° | 110.5° |
| C1 | C2 | C3 | 116.7° | 110.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H1A | 109.5° | 109.5° |
| C2 | C1 | H1B | 109.5° | 109.4° |
| C2 | N1 | C4 | 105.8° | 110.1° |
| N1 | C2 | C6 | 106.5° | 104.0° |
| N1 | C2 | C3 | 109.0° | 110.6° |
| N1 | C4 | S1 | 132.1° | 140.1° |
| N1 | C4 | N2 | 113.1° | 114.5° |
| C5 | S1 | C4 | 89.9° | 94.5° |
| S1 | C5 | C7 | 109.1° | 105.7° |
| S1 | C5 | H5 | 125.4° | 127.1° |
| C6 | C2 | C3 | 111.0° | 110.7° |
| C2 | C6 | N2 | 99.1° | 103.8° |
| C2 | C6 | H6 | 113.1° | 110.5° |
| C2 | C6 | H6A | 113.1° | 110.6° |
| C7 | N2 | C4 | 114.2° | 115.5° |
| C7 | N2 | C6 | 132.5° | 136.9° |
| N2 | C7 | C5 | 111.9° | 118.9° |
| N2 | C7 | C8 | 121.1° | 120.5° |
| S2 | C9 | N4 | 125.7° | 120.0° |
| C9 | S2 | C8 | 106.5° | 100.0° |
| S2 | C9 | N3 | 113.2° | 120.0° |
| C2 | C3 | H3 | 109.5° | 109.5° |
| C2 | C3 | H3A | 109.5° | 109.5° |
| C2 | C3 | H3B | 109.5° | 109.5° |
| C10 | N3 | C9 | 139.7° | 120.0° |
| N3 | C10 | C11 | 116.0° | 109.5° |
| N3 | C10 | C15 | 116.1° | 109.5° |
| C10 | N3 | HN3 | 110.2° | 120.0° |
| N3 | C10 | H10 | 100.8° | 109.5° |
| S1 | C4 | N2 | 114.8° | 105.4° |
| C4 | N2 | C6 | 113.3° | 107.6° |
| N4 | C9 | N3 | 121.1° | 120.0° |
| C9 | N4 | C16 | 132.8° | 120.0° |
| N2 | C6 | H6 | 113.1° | 110.6° |
| N2 | C6 | H6A | 113.1° | 110.6° |
| C5 | C7 | C8 | 127.0° | 120.5° |
| C7 | C5 | H5 | 125.4° | 127.2° |
| C7 | C8 | S2 | 110.0° | 109.5° |
| C7 | C8 | H8 | 109.3° | 109.5° |
| C7 | C8 | H8A | 109.3° | 109.5° |
| S2 | C8 | H8 | 109.3° | 109.5° |
| S2 | C8 | H8A | 109.3° | 109.5° |
| C9 | N3 | HN3 | 110.1° | 120.0° |
| C10 | C11 | C12 | 109.4° | 109.5° |
| C11 | C10 | C15 | 114.1° | 109.5° |
| C11 | C10 | H10 | 103.6° | 109.4° |
| C10 | C11 | H11 | 109.5° | 109.4° |
| C10 | C11 | H11A | 109.5° | 109.5° |
| C11 | C12 | C13 | 113.8° | 109.5° |
| C12 | C11 | H11 | 109.5° | 109.4° |
| C12 | C11 | H11A | 109.5° | 109.5° |
| C11 | C12 | H12 | 108.1° | 109.5° |
| C11 | C12 | H12A | 108.0° | 109.4° |
| C12 | C13 | C14 | 116.1° | 109.5° |
| C13 | C12 | H12 | 108.0° | 109.5° |
| C13 | C12 | H12A | 108.1° | 109.5° |
| C12 | C13 | H13 | 107.3° | 109.4° |
| C12 | C13 | H13A | 107.3° | 109.5° |
| C13 | C14 | C15 | 118.9° | 109.5° |
| C14 | C13 | H13 | 107.3° | 109.5° |
| C14 | C13 | H13A | 107.3° | 109.5° |
| C13 | C14 | H14 | 106.4° | 109.4° |
| C13 | C14 | H14A | 106.4° | 109.5° |
| C10 | C15 | C14 | 116.7° | 109.5° |
| C15 | C10 | H10 | 103.4° | 109.5° |
| C10 | C15 | H15 | 107.2° | 109.5° |
| C10 | C15 | H15A | 107.2° | 109.5° |
| C15 | C14 | H14 | 106.4° | 109.5° |
| C15 | C14 | H14A | 106.4° | 109.4° |
| C14 | C15 | H15 | 107.1° | 109.4° |
| C14 | C15 | H15A | 107.1° | 109.5° |
| N4 | C16 | C17 | 119.9° | 109.4° |
| N4 | C16 | C21 | 112.1° | 109.5° |
| N4 | C16 | H16 | 101.4° | 109.4° |
| C16 | C17 | C18 | 109.0° | 109.5° |
| C17 | C16 | C21 | 115.2° | 109.5° |
| C17 | C16 | H16 | 96.9° | 109.5° |
| C16 | C17 | H17 | 109.6° | 109.5° |
| C16 | C17 | H17A | 109.6° | 109.5° |
| C17 | C18 | C19 | 113.8° | 109.4° |
| C18 | C17 | H17 | 109.6° | 109.5° |
| C18 | C17 | H17A | 109.6° | 109.5° |
| C17 | C18 | H18 | 108.1° | 109.5° |
| C17 | C18 | H18A | 108.1° | 109.5° |
| C18 | C19 | C20 | 111.7° | 109.5° |
| C19 | C18 | H18 | 108.0° | 109.5° |
| C19 | C18 | H18A | 108.0° | 109.5° |
| C18 | C19 | H19 | 108.8° | 109.5° |
| C18 | C19 | H19A | 108.7° | 109.5° |
| C19 | C20 | C21 | 114.0° | 109.5° |
| C20 | C19 | H19 | 108.7° | 109.4° |
| C20 | C19 | H19A | 108.7° | 109.5° |
| C19 | C20 | H20 | 108.0° | 109.4° |
| C19 | C20 | H20A | 108.0° | 109.5° |
| C20 | C21 | C16 | 113.1° | 109.5° |
| C21 | C20 | H20 | 108.0° | 109.5° |
| C21 | C20 | H20A | 108.0° | 109.5° |
| C20 | C21 | H21 | 108.3° | 109.5° |
| C20 | C21 | H21A | 108.3° | 109.5° |
| C21 | C16 | H16 | 108.2° | 109.5° |
| C16 | C21 | H21 | 108.3° | 109.5° |
| C16 | C21 | H21A | 108.3° | 109.4° |
| H1 | C1 | H1A | 109.5° | 109.5° |
| H1 | C1 | H1B | 109.4° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| H3 | C3 | H3A | 109.4° | 109.5° |
| H3 | C3 | H3B | 109.4° | 109.5° |
| H3A | C3 | H3B | 109.5° | 109.5° |
| H6 | C6 | H6A | 105.6° | 110.6° |
| H8 | C8 | H8A | 109.6° | 109.4° |
| H11 | C11 | H11A | 109.4° | 109.4° |
| H12 | C12 | H12A | 110.8° | 109.4° |
| H13 | C13 | H13A | 111.6° | 109.5° |
| H14 | C14 | H14A | 112.3° | 109.5° |
| H15 | C15 | H15A | 111.7° | 109.5° |
| H17 | C17 | H17A | 109.3° | 109.4° |
| H18 | C18 | H18A | 110.8° | 109.5° |
| H19 | C19 | H19A | 110.2° | 109.5° |
| H20 | C20 | H20A | 110.9° | 109.5° |
| H21 | C21 | H21A | 110.6° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N1 | C6 | 113.9° | 118.6° |
| C1 | C2 | N1 | C3 | 126.3° | 122.6° |
| C1 | C2 | N1 | C4 | 128.4° | 118.6° |
| C1 | C2 | C6 | C3 | 128.4° | 122.6° |
| C1 | C2 | C6 | N2 | 126.8° | 118.6° |
| C2 | C1 | H1 | H1A | 120.0° | 120.0° |
| C2 | C1 | H1 | H1B | 120.0° | 119.9° |
| C2 | C1 | H1A | H1B | 120.0° | 120.0° |
| C1 | C2 | C3 | H3 | 180.0° | 60.7° |
| C1 | C2 | C3 | H3A | 60.0° | 179.3° |
| C1 | C2 | C3 | H3B | 60.0° | 59.3° |
| C1 | C2 | C6 | H6 | 113.2° | 122.8° |
| C1 | C2 | C6 | H6A | 6.8° | 0.0° |
| N1 | C2 | C6 | C3 | 118.5° | 118.7° |
| C2 | N1 | C4 | S1 | 169.6° | 180.0° |
| C2 | N1 | C4 | N2 | 9.5° | 0.0° |
| N1 | C2 | C6 | N2 | 13.7° | 0.0° |
| N1 | C2 | C1 | H1 | 180.0° | 58.5° |
| N1 | C2 | C1 | H1A | 60.0° | 178.5° |
| N1 | C2 | C1 | H1B | 60.0° | 61.5° |
| N1 | C2 | C3 | H3 | 60.1° | 176.7° |
| N1 | C2 | C3 | H3A | 59.9° | 56.6° |
| N1 | C2 | C3 | H3B | 179.9° | 63.3° |
| N1 | C2 | C6 | H6 | 133.7° | 118.6° |
| N1 | C2 | C6 | H6A | 106.3° | 118.6° |
| N1 | C4 | S1 | C5 | 179.9° | 180.0° |
| C4 | N1 | C2 | C6 | 14.5° | 0.0° |
| N1 | C4 | N2 | C7 | 179.9° | 180.0° |
| C4 | N1 | C2 | C3 | 105.3° | 118.8° |
| N1 | C4 | S1 | N2 | 179.1° | 180.0° |
| N1 | C4 | N2 | C6 | 0.0° | 0.0° |
| S1 | C5 | C7 | N2 | 0.6° | 0.1° |
| C5 | S1 | C4 | N2 | 0.9° | 0.0° |
| S1 | C5 | C7 | H5 | 180.0° | 180.0° |
| S1 | C5 | C7 | C8 | 178.5° | 180.0° |
| C2 | C6 | N2 | C7 | 171.4° | 180.0° |
| C2 | C6 | N2 | C4 | 8.8° | 0.0° |
| C2 | C6 | N2 | H6 | 120.0° | 118.5° |
| C2 | C6 | N2 | H6A | 120.0° | 118.6° |
| C6 | C2 | C1 | H1 | 66.5° | 56.1° |
| C6 | C2 | C1 | H1A | 173.5° | 63.9° |
| C6 | C2 | C1 | H1B | 53.4° | 176.0° |
| C6 | C2 | C3 | H3 | 56.9° | 62.0° |
| C6 | C2 | C3 | H3A | 176.9° | 58.0° |
| C6 | C2 | C3 | H3B | 63.1° | 178.0° |
| C2 | C6 | H6 | H6A | 124.2° | 122.8° |
| C7 | N2 | C4 | S1 | 0.8° | 0.0° |
| C7 | N2 | C4 | C6 | 179.9° | 180.0° |
| N2 | C7 | C5 | C8 | 179.1° | 179.9° |
| N2 | C7 | C8 | S2 | 97.6° | 75.0° |
| N2 | C7 | C5 | H5 | 179.4° | 180.0° |
| C7 | N2 | C6 | H6 | 51.4° | 61.5° |
| C7 | N2 | C6 | H6A | 68.6° | 61.4° |
| N2 | C7 | C8 | H8 | 22.4° | 165.0° |
| N2 | C7 | C8 | H8A | 142.4° | 45.1° |
| S2 | C9 | N3 | C10 | 178.9° | 180.0° |
| S2 | C9 | N4 | N3 | 179.1° | 179.9° |
| C9 | S2 | C8 | C7 | 60.4° | 175.0° |
| S2 | C9 | N4 | C16 | 20.6° | 5.2° |
| S2 | C9 | N3 | HN3 | 1.1° | 0.0° |
| C9 | S2 | C8 | H8 | 179.6° | 55.0° |
| C9 | S2 | C8 | H8A | 59.6° | 64.9° |
| C3 | C2 | C6 | N2 | 104.8° | 118.7° |
| C3 | C2 | C1 | H1 | 58.6° | 178.8° |
| C3 | C2 | C1 | H1A | 61.5° | 58.8° |
| C3 | C2 | C1 | H1B | 178.5° | 61.2° |
| C2 | C3 | H3 | H3A | 120.0° | 120.0° |
| C2 | C3 | H3 | H3B | 120.0° | 120.0° |
| C2 | C3 | H3A | H3B | 120.0° | 120.0° |
| C3 | C2 | C6 | H6 | 15.3° | 0.1° |
| C3 | C2 | C6 | H6A | 135.2° | 122.7° |
| C10 | N3 | C9 | N4 | 0.2° | 0.0° |
| C10 | N3 | C9 | HN3 | 180.0° | 180.0° |
| N3 | C10 | C11 | C15 | 139.0° | 120.0° |
| N3 | C10 | C11 | H10 | 109.4° | 120.0° |
| N3 | C10 | C11 | C12 | 163.2° | 180.0° |
| N3 | C10 | C15 | H10 | 109.3° | 120.0° |
| N3 | C10 | C15 | C14 | 176.1° | 180.0° |
| N3 | C10 | C11 | H11 | 76.7° | 60.0° |
| N3 | C10 | C11 | H11A | 43.3° | 59.9° |
| N3 | C10 | C15 | H15 | 63.9° | 60.0° |
| N3 | C10 | C15 | H15A | 56.1° | 60.0° |
| S1 | C4 | N2 | C6 | 179.3° | 180.0° |
| C4 | S1 | C5 | C7 | 0.8° | 0.0° |
| C4 | S1 | C5 | H5 | 179.2° | 180.0° |
| C4 | N2 | C7 | C5 | 0.1° | 0.1° |
| C4 | N2 | C7 | C8 | 179.2° | 180.0° |
| C4 | N2 | C6 | H6 | 128.8° | 118.5° |
| C4 | N2 | C6 | H6A | 111.3° | 118.6° |
| N4 | C9 | S2 | C8 | 124.6° | 174.7° |
| C9 | N4 | C16 | C17 | 42.5° | 114.9° |
| C9 | N4 | C16 | C21 | 97.3° | 125.0° |
| N4 | C9 | N3 | HN3 | 179.7° | 180.0° |
| C9 | N4 | C16 | H16 | 147.5° | 5.0° |
| C6 | N2 | C7 | C5 | 179.9° | 180.0° |
| C6 | N2 | C7 | C8 | 0.9° | 0.1° |
| N2 | C6 | H6 | H6A | 124.2° | 122.9° |
| C5 | C7 | C8 | S2 | 81.4° | 104.9° |
| C5 | C7 | C8 | H8 | 158.6° | 15.1° |
| C5 | C7 | C8 | H8A | 38.6° | 135.0° |
| C7 | C8 | S2 | H8 | 120.0° | 120.0° |
| C7 | C8 | S2 | H8A | 120.0° | 120.0° |
| C8 | C7 | C5 | H5 | 1.5° | 0.1° |
| C7 | C8 | H8 | H8A | 119.8° | 120.0° |
| C8 | S2 | C9 | N3 | 54.5° | 5.4° |
| S2 | C8 | H8 | H8A | 119.8° | 119.9° |
| C9 | N3 | C10 | C11 | 97.0° | 155.0° |
| C9 | N3 | C10 | C15 | 41.2° | 85.0° |
| N3 | C9 | N4 | C16 | 158.5° | 174.7° |
| C9 | N3 | C10 | H10 | 152.0° | 35.0° |
| C10 | C11 | C12 | H11 | 120.0° | 120.0° |
| C10 | C11 | C12 | H11A | 120.0° | 120.1° |
| C10 | C11 | C12 | C13 | 58.6° | 59.9° |
| C11 | C10 | C15 | H10 | 111.8° | 120.0° |
| C11 | C10 | C15 | C14 | 37.2° | 60.0° |
| C11 | C10 | N3 | HN3 | 83.0° | 25.1° |
| C10 | C11 | H11 | H11A | 120.0° | 120.0° |
| C10 | C11 | C12 | H12 | 178.6° | 180.0° |
| C10 | C11 | C12 | H12A | 61.4° | 60.0° |
| C11 | C10 | C15 | H15 | 157.2° | 179.9° |
| C11 | C10 | C15 | H15A | 82.8° | 60.0° |
| C11 | C12 | C13 | H12 | 120.0° | 120.1° |
| C11 | C12 | C13 | H12A | 120.0° | 120.0° |
| C11 | C12 | C13 | C14 | 38.5° | 60.0° |
| C12 | C11 | C10 | C15 | 57.8° | 59.9° |
| C12 | C11 | C10 | H10 | 53.9° | 60.0° |
| C12 | C11 | H11 | H11A | 120.1° | 120.0° |
| C11 | C12 | H12 | H12A | 118.2° | 120.0° |
| C11 | C12 | C13 | H13 | 81.5° | 60.0° |
| C11 | C12 | C13 | H13A | 158.5° | 180.0° |
| C12 | C13 | C14 | H13 | 120.0° | 120.0° |
| C12 | C13 | C14 | H13A | 120.0° | 120.0° |
| C12 | C13 | C14 | C15 | 17.1° | 60.0° |
| C13 | C12 | C11 | H11 | 61.4° | 60.0° |
| C13 | C12 | C11 | H11A | 178.6° | 179.9° |
| C13 | C12 | H12 | H12A | 118.2° | 120.0° |
| C12 | C13 | H13 | H13A | 117.3° | 120.0° |
| C12 | C13 | C14 | H14 | 137.1° | 180.0° |
| C12 | C13 | C14 | H14A | 102.9° | 60.0° |
| C13 | C14 | C15 | C10 | 16.3° | 60.0° |
| C13 | C14 | C15 | H14 | 120.0° | 120.0° |
| C13 | C14 | C15 | H14A | 120.0° | 120.0° |
| C14 | C13 | C12 | H12 | 158.5° | 179.9° |
| C14 | C13 | C12 | H12A | 81.5° | 60.0° |
| C14 | C13 | H13 | H13A | 117.3° | 120.1° |
| C13 | C14 | H14 | H14A | 116.1° | 120.1° |
| C13 | C14 | C15 | H15 | 136.3° | 180.0° |
| C13 | C14 | C15 | H15A | 103.7° | 60.0° |
| C10 | C15 | C14 | H15 | 120.0° | 120.0° |
| C10 | C15 | C14 | H15A | 120.0° | 120.0° |
| C15 | C10 | N3 | HN3 | 138.8° | 95.0° |
| C15 | C10 | C11 | H11 | 62.2° | 60.0° |
| C15 | C10 | C11 | H11A | 177.8° | 180.0° |
| C10 | C15 | C14 | H14 | 136.3° | 180.0° |
| C10 | C15 | C14 | H14A | 103.7° | 60.0° |
| C10 | C15 | H15 | H15A | 117.1° | 120.0° |
| C14 | C15 | C10 | H10 | 74.6° | 60.0° |
| C15 | C14 | C13 | H13 | 102.9° | 59.9° |
| C15 | C14 | C13 | H13A | 137.1° | 180.0° |
| C15 | C14 | H14 | H14A | 116.1° | 120.0° |
| C14 | C15 | H15 | H15A | 117.0° | 120.0° |
| N4 | C16 | C17 | C21 | 138.6° | 120.0° |
| N4 | C16 | C17 | H16 | 107.5° | 119.9° |
| N4 | C16 | C17 | C18 | 169.6° | 180.0° |
| N4 | C16 | C21 | C20 | 168.9° | 180.0° |
| N4 | C16 | C21 | H16 | 111.1° | 119.9° |
| N4 | C16 | C17 | H17 | 49.6° | 59.9° |
| N4 | C16 | C17 | H17A | 70.3° | 60.1° |
| N4 | C16 | C21 | H21 | 48.9° | 60.0° |
| N4 | C16 | C21 | H21A | 71.1° | 60.0° |
| C16 | C17 | C18 | H17 | 120.0° | 120.1° |
| C16 | C17 | C18 | H17A | 120.0° | 120.0° |
| C16 | C17 | C18 | C19 | 53.7° | 60.0° |
| C17 | C16 | C21 | C20 | 49.3° | 60.0° |
| C17 | C16 | C21 | H16 | 107.2° | 120.1° |
| C16 | C17 | H17 | H17A | 120.2° | 120.0° |
| C16 | C17 | C18 | H18 | 66.3° | 60.0° |
| C16 | C17 | C18 | H18A | 173.7° | 180.0° |
| C17 | C16 | C21 | H21 | 169.4° | 60.0° |
| C17 | C16 | C21 | H21A | 70.7° | 180.0° |
| C17 | C18 | C19 | H18 | 120.0° | 120.0° |
| C17 | C18 | C19 | H18A | 120.0° | 120.0° |
| C17 | C18 | C19 | C20 | 53.4° | 60.0° |
| C18 | C17 | C16 | C21 | 51.7° | 60.0° |
| C18 | C17 | C16 | H16 | 62.2° | 60.1° |
| C18 | C17 | H17 | H17A | 120.2° | 120.0° |
| C17 | C18 | H18 | H18A | 118.3° | 120.0° |
| C17 | C18 | C19 | H19 | 173.4° | 179.9° |
| C17 | C18 | C19 | H19A | 66.6° | 60.0° |
| C18 | C19 | C20 | H19 | 120.0° | 120.0° |
| C18 | C19 | C20 | H19A | 120.0° | 120.0° |
| C18 | C19 | C20 | C21 | 48.9° | 60.0° |
| C19 | C18 | C17 | H17 | 173.7° | 180.0° |
| C19 | C18 | C17 | H17A | 66.3° | 60.0° |
| C19 | C18 | H18 | H18A | 118.2° | 120.0° |
| C18 | C19 | H19 | H19A | 119.1° | 120.0° |
| C18 | C19 | C20 | H20 | 71.1° | 60.0° |
| C18 | C19 | C20 | H20A | 168.9° | 180.0° |
| C19 | C20 | C21 | H20 | 120.0° | 119.9° |
| C19 | C20 | C21 | H20A | 120.0° | 120.0° |
| C19 | C20 | C21 | C16 | 47.0° | 60.0° |
| C20 | C19 | C18 | H18 | 66.6° | 60.0° |
| C20 | C19 | C18 | H18A | 173.4° | 180.0° |
| C20 | C19 | H19 | H19A | 119.0° | 120.0° |
| C19 | C20 | H20 | H20A | 118.1° | 120.0° |
| C19 | C20 | C21 | H21 | 167.0° | 60.0° |
| C19 | C20 | C21 | H21A | 73.0° | 179.9° |
| C20 | C21 | C16 | H21 | 120.0° | 120.0° |
| C20 | C21 | C16 | H21A | 120.0° | 120.0° |
| C20 | C21 | C16 | H16 | 57.8° | 60.1° |
| C21 | C20 | C19 | H19 | 168.9° | 180.0° |
| C21 | C20 | C19 | H19A | 71.1° | 60.0° |
| C21 | C20 | H20 | H20A | 118.2° | 120.1° |
| C20 | C21 | H21 | H21A | 118.5° | 120.0° |
| C21 | C16 | C17 | H17 | 171.8° | 180.0° |
| C21 | C16 | C17 | H17A | 68.3° | 60.0° |
| C16 | C21 | C20 | H20 | 73.0° | 59.9° |
| C16 | C21 | C20 | H20A | 166.9° | 180.0° |
| C16 | C21 | H21 | H21A | 118.5° | 120.0° |
| H1 | C1 | H1A | H1B | 119.9° | 120.0° |
| H3 | C3 | H3A | H3B | 119.9° | 120.0° |
| HN3 | N3 | C10 | H10 | 28.0° | 145.0° |
| H10 | C10 | C11 | H11 | 173.9° | 180.0° |
| H10 | C10 | C11 | H11A | 66.1° | 60.1° |
| H10 | C10 | C15 | H15 | 45.4° | 60.0° |
| H10 | C10 | C15 | H15A | 165.4° | 180.0° |
| H11 | C11 | C12 | H12 | 58.6° | 60.0° |
| H11 | C11 | C12 | H12A | 178.6° | 180.0° |
| H11A | C11 | C12 | H12 | 61.4° | 59.9° |
| H11A | C11 | C12 | H12A | 58.6° | 60.1° |
| H12 | C12 | C13 | H13 | 38.5° | 60.0° |
| H12 | C12 | C13 | H13A | 81.5° | 59.9° |
| H12A | C12 | C13 | H13 | 158.5° | 180.0° |
| H12A | C12 | C13 | H13A | 38.5° | 60.0° |
| H13 | C13 | C14 | H14 | 17.1° | 60.0° |
| H13 | C13 | C14 | H14A | 137.1° | 179.9° |
| H13A | C13 | C14 | H14 | 102.9° | 60.0° |
| H13A | C13 | C14 | H14A | 17.1° | 60.0° |
| H14 | C14 | C15 | H15 | 103.7° | 60.0° |
| H14 | C14 | C15 | H15A | 16.3° | 60.0° |
| H14A | C14 | C15 | H15 | 16.3° | 60.0° |
| H14A | C14 | C15 | H15A | 136.3° | 180.0° |
| H16 | C16 | C17 | H17 | 57.8° | 60.0° |
| H16 | C16 | C17 | H17A | 177.8° | 180.0° |
| H16 | C16 | C21 | H21 | 62.2° | 180.0° |
| H16 | C16 | C21 | H21A | 177.9° | 59.9° |
| H17 | C17 | C18 | H18 | 53.7° | 60.1° |
| H17 | C17 | C18 | H18A | 66.3° | 60.0° |
| H17A | C17 | C18 | H18 | 173.7° | NaN° |
| H17A | C17 | C18 | H18A | 53.7° | 60.0° |
| H18 | C18 | C19 | H19 | 53.4° | 60.0° |
| H18 | C18 | C19 | H19A | 173.4° | 180.0° |
| H18A | C18 | C19 | H19 | 66.6° | 60.0° |
| H18A | C18 | C19 | H19A | 53.4° | 60.0° |
| H19 | C19 | C20 | H20 | 49.0° | 60.1° |
| H19 | C19 | C20 | H20A | 71.1° | 60.0° |
| H19A | C19 | C20 | H20 | 168.9° | 180.0° |
| H19A | C19 | C20 | H20A | 48.9° | 60.0° |
| H20 | C20 | C21 | H21 | 47.0° | 179.9° |
| H20 | C20 | C21 | H21A | 167.0° | 60.0° |
| H20A | C20 | C21 | H21 | 73.0° | 60.0° |
| H20A | C20 | C21 | H21A | 46.9° | 60.0° |
