IDW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C8 | sing | 1.54Å | 1.51Å | |
| C9 | C10 | sing | 1.55Å | 1.51Å | |
| C16 | N6 | doub | 1.32Å | 1.34Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | N4 | sing | 1.47Å | 1.47Å | |
| N6 | C15 | sing | 1.33Å | 1.35Å | Aromatic |
| C17 | N7 | doub | 1.32Å | 1.34Å | Aromatic |
| C | C1 | sing | 1.51Å | 1.50Å | |
| N3 | C1 | doub | 1.33Å | 1.35Å | Aromatic |
| N3 | C7 | sing | 1.32Å | 1.35Å | Aromatic |
| C10 | C11 | sing | 1.55Å | 1.53Å | |
| C14 | C13 | sing | 1.42Å | 1.41Å | Aromatic |
| C14 | C12 | doub | 1.35Å | 1.34Å | Aromatic |
| N4 | C7 | sing | 1.38Å | 1.38Å | |
| N4 | C11 | sing | 1.48Å | 1.47Å | |
| C15 | C13 | sing | 1.48Å | 1.48Å | |
| C15 | C18 | doub | 1.39Å | 1.43Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| N7 | C18 | sing | 1.32Å | 1.34Å | Aromatic |
| C7 | N2 | doub | 1.32Å | 1.35Å | Aromatic |
| C13 | N5 | doub | 1.31Å | 1.31Å | Aromatic |
| C11 | C12 | sing | 1.51Å | 1.63Å | |
| C12 | O | sing | 1.34Å | 1.35Å | Aromatic |
| C18 | C19 | sing | 1.51Å | 1.50Å | |
| C2 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| N2 | C3 | sing | 1.33Å | 1.33Å | Aromatic |
| N5 | O | sing | 1.21Å | 1.41Å | Aromatic |
| C3 | N | sing | 1.39Å | 1.40Å | |
| N | C4 | sing | 1.39Å | 1.35Å | |
| S | C4 | sing | 1.71Å | 1.73Å | Aromatic |
| S | C6 | sing | 1.76Å | 1.70Å | Aromatic |
| C4 | N1 | doub | 1.30Å | 1.30Å | Aromatic |
| N1 | C5 | sing | 1.32Å | 1.38Å | Aromatic |
| C6 | C5 | doub | 1.33Å | 1.34Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.08Å | 1.08Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| N | H18 | sing | 0.97Å | 1.00Å | |
| C6 | H19 | sing | 1.08Å | 1.08Å | |
| C5 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C9 | C10 | 103.3° | 103.0° |
| C9 | C8 | N4 | 104.1° | 107.3° |
| C9 | C8 | H2 | 110.8° | 109.9° |
| C9 | C8 | H3 | 110.8° | 110.0° |
| C8 | C9 | H4 | 111.0° | 110.7° |
| C8 | C9 | H5 | 111.0° | 110.7° |
| C9 | C10 | C11 | 103.7° | 101.7° |
| C10 | C9 | H4 | 111.0° | 110.7° |
| C10 | C9 | H5 | 111.0° | 110.7° |
| C9 | C10 | H6 | 110.9° | 110.9° |
| C9 | C10 | H7 | 110.9° | 111.0° |
| N6 | C16 | C17 | 121.9° | 120.1° |
| C16 | N6 | C15 | 116.9° | 119.9° |
| N6 | C16 | H10 | 119.0° | 119.9° |
| C16 | C17 | N7 | 122.0° | 120.2° |
| C17 | C16 | H10 | 119.0° | 119.9° |
| C16 | C17 | H14 | 119.0° | 119.9° |
| C8 | N4 | C7 | 123.1° | 111.0° |
| C8 | N4 | C11 | 110.9° | 108.6° |
| N4 | C8 | H2 | 110.8° | 109.9° |
| N4 | C8 | H3 | 110.8° | 109.9° |
| N6 | C15 | C13 | 116.0° | 120.1° |
| N6 | C15 | C18 | 121.4° | 119.8° |
| C17 | N7 | C18 | 118.0° | 120.1° |
| N7 | C17 | H14 | 119.0° | 119.9° |
| C | C1 | N3 | 116.4° | 120.3° |
| C | C1 | C2 | 121.4° | 120.4° |
| C1 | C | H15 | 109.5° | 109.5° |
| C1 | C | H16 | 109.4° | 109.5° |
| C1 | C | H17 | 109.5° | 109.4° |
| C1 | N3 | C7 | 115.3° | 120.9° |
| N3 | C1 | C2 | 122.2° | 119.3° |
| N3 | C7 | N4 | 116.1° | 119.1° |
| N3 | C7 | N2 | 126.2° | 121.7° |
| C10 | C11 | N4 | 103.6° | 104.8° |
| C10 | C11 | C12 | 108.2° | 110.4° |
| C11 | C10 | H6 | 110.9° | 111.0° |
| C11 | C10 | H7 | 110.9° | 111.0° |
| C10 | C11 | H8 | 112.2° | 110.4° |
| C13 | C14 | C12 | 105.2° | 104.0° |
| C14 | C13 | C15 | 127.2° | 127.0° |
| C14 | C13 | N5 | 111.2° | 106.1° |
| C13 | C14 | H9 | 127.4° | 128.0° |
| C14 | C12 | C11 | 134.3° | 126.7° |
| C14 | C12 | O | 109.8° | 106.7° |
| C12 | C14 | H9 | 127.4° | 128.0° |
| C7 | N4 | C11 | 126.0° | 111.0° |
| N4 | C7 | N2 | 117.6° | 119.2° |
| N4 | C11 | C12 | 108.7° | 110.4° |
| N4 | C11 | H8 | 113.1° | 110.4° |
| C13 | C15 | C18 | 122.5° | 120.1° |
| C15 | C13 | N5 | 121.5° | 126.9° |
| C15 | C18 | N7 | 119.6° | 119.9° |
| C15 | C18 | C19 | 124.2° | 120.1° |
| C1 | C2 | C3 | 117.6° | 118.5° |
| C1 | C2 | H1 | 121.2° | 120.8° |
| N7 | C18 | C19 | 116.3° | 120.1° |
| C7 | N2 | C3 | 116.5° | 120.6° |
| C13 | N5 | O | 105.6° | 111.5° |
| C11 | C12 | O | 115.7° | 126.7° |
| C12 | C11 | H8 | 110.7° | 110.3° |
| C12 | O | N5 | 108.1° | 111.8° |
| C18 | C19 | H11 | 109.5° | 109.5° |
| C18 | C19 | H12 | 109.4° | 109.4° |
| C18 | C19 | H13 | 109.4° | 109.4° |
| C2 | C3 | N2 | 121.8° | 119.0° |
| C2 | C3 | N | 122.5° | 120.5° |
| C3 | C2 | H1 | 121.2° | 120.7° |
| N2 | C3 | N | 115.6° | 120.5° |
| C3 | N | C4 | 134.6° | 120.1° |
| C3 | N | H18 | 112.7° | 120.0° |
| N | C4 | S | 124.7° | 124.9° |
| N | C4 | N1 | 120.4° | 125.0° |
| C4 | N | H18 | 112.7° | 120.0° |
| C4 | S | C6 | 89.1° | 90.3° |
| S | C4 | N1 | 114.9° | 110.1° |
| S | C6 | C5 | 110.2° | 108.1° |
| S | C6 | H19 | 124.9° | 125.9° |
| C4 | N1 | C5 | 109.3° | 116.9° |
| N1 | C5 | C6 | 116.5° | 114.6° |
| N1 | C5 | H20 | 121.8° | 122.7° |
| C5 | C6 | H19 | 124.9° | 126.0° |
| C6 | C5 | H20 | 121.8° | 122.7° |
| H2 | C8 | H3 | 109.5° | 109.9° |
| H4 | C9 | H5 | 109.5° | 110.8° |
| H6 | C10 | H7 | 109.5° | 110.9° |
| H11 | C19 | H12 | 109.5° | 109.5° |
| H11 | C19 | H13 | 109.5° | 109.5° |
| H12 | C19 | H13 | 109.5° | 109.4° |
| H15 | C | H16 | 109.5° | 109.5° |
| H15 | C | H17 | 109.4° | 109.5° |
| H16 | C | H17 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C9 | C10 | H4 | 119.0° | 118.4° |
| C8 | C9 | C10 | H5 | 119.0° | 118.3° |
| C9 | C8 | N4 | H2 | 119.1° | 119.4° |
| C9 | C8 | N4 | H3 | 119.2° | 119.6° |
| C8 | C9 | C10 | C11 | 38.1° | 35.7° |
| C9 | C8 | N4 | C7 | 165.1° | 123.3° |
| C9 | C8 | N4 | C11 | 15.1° | 1.0° |
| C9 | C8 | H2 | H3 | 122.5° | 121.2° |
| C8 | C9 | H4 | H5 | 122.9° | 123.2° |
| C8 | C9 | C10 | H6 | 81.0° | 153.8° |
| C8 | C9 | C10 | H7 | 157.1° | 82.4° |
| C10 | C9 | C8 | N4 | 32.7° | 22.3° |
| C9 | C10 | C11 | H6 | 119.1° | 118.0° |
| C9 | C10 | C11 | H7 | 119.1° | 118.1° |
| C9 | C10 | C11 | N4 | 28.7° | 37.1° |
| C9 | C10 | C11 | C12 | 86.6° | 155.9° |
| C10 | C9 | C8 | H2 | 151.9° | 97.1° |
| C10 | C9 | C8 | H3 | 86.4° | 141.8° |
| C10 | C9 | H4 | H5 | 122.8° | 123.2° |
| C9 | C10 | H6 | H7 | 122.7° | 123.8° |
| C9 | C10 | C11 | H8 | 151.0° | 81.8° |
| N6 | C16 | C17 | H10 | 180.0° | 180.0° |
| N6 | C16 | C17 | N7 | 1.9° | 0.0° |
| C16 | N6 | C15 | C13 | 179.9° | 180.0° |
| C16 | N6 | C15 | C18 | 2.8° | 0.1° |
| N6 | C16 | C17 | H14 | 178.1° | 180.0° |
| C17 | C16 | N6 | C15 | 1.6° | 0.1° |
| C16 | C17 | N7 | H14 | 180.0° | 180.0° |
| C16 | C17 | N7 | C18 | 4.1° | 0.0° |
| C8 | N4 | C7 | N3 | 15.2° | 59.9° |
| C8 | N4 | C11 | C10 | 8.4° | 24.1° |
| C8 | N4 | C7 | C11 | 179.8° | 120.9° |
| C8 | N4 | C7 | N2 | 162.4° | 120.1° |
| C8 | N4 | C11 | C12 | 106.5° | 142.9° |
| N4 | C8 | H2 | H3 | 122.5° | 121.0° |
| N4 | C8 | C9 | H4 | 151.8° | 96.1° |
| N4 | C8 | C9 | H5 | 86.3° | 140.6° |
| C8 | N4 | C11 | H8 | 130.1° | 94.8° |
| N6 | C15 | C13 | C14 | 3.7° | 25.0° |
| N6 | C15 | C13 | C18 | 177.3° | 179.9° |
| N6 | C15 | C18 | N7 | 0.6° | 0.0° |
| N6 | C15 | C13 | N5 | 173.4° | 155.0° |
| N6 | C15 | C18 | C19 | 178.5° | 180.0° |
| C15 | N6 | C16 | H10 | 178.4° | 180.0° |
| C17 | N7 | C18 | C15 | 2.9° | 0.0° |
| C17 | N7 | C18 | C19 | 178.0° | 179.9° |
| N7 | C17 | C16 | H10 | 178.1° | 180.0° |
| C | C1 | N3 | C2 | 178.2° | 179.7° |
| C | C1 | N3 | C7 | 178.2° | 179.7° |
| C | C1 | C2 | C3 | 178.8° | 179.7° |
| C | C1 | C2 | H1 | 1.2° | 0.3° |
| C1 | C | H15 | H16 | 120.0° | 120.0° |
| C1 | C | H15 | H17 | 120.0° | 120.0° |
| C1 | C | H16 | H17 | 120.0° | 120.0° |
| C1 | N3 | C7 | N4 | 176.8° | 180.0° |
| C1 | N3 | C7 | N2 | 5.8° | 0.0° |
| N3 | C1 | C2 | C3 | 0.7° | 0.0° |
| N3 | C1 | C2 | H1 | 179.3° | 180.0° |
| N3 | C1 | C | H15 | 0.0° | 90.3° |
| N3 | C1 | C | H16 | 120.0° | 29.8° |
| N3 | C1 | C | H17 | 120.0° | 149.7° |
| N3 | C7 | N4 | N2 | 177.6° | 180.0° |
| N3 | C7 | N4 | C11 | 164.6° | 61.0° |
| C7 | N3 | C1 | C2 | 3.6° | 0.0° |
| N3 | C7 | N2 | C3 | 4.6° | 0.0° |
| C10 | C11 | C12 | C14 | 90.9° | 101.1° |
| C10 | C11 | N4 | C7 | 171.4° | 146.4° |
| C10 | C11 | N4 | C12 | 114.9° | 118.9° |
| C10 | C11 | N4 | H8 | 121.7° | 118.8° |
| C10 | C11 | C12 | H8 | 123.4° | 122.3° |
| C10 | C11 | C12 | O | 94.3° | 78.5° |
| C11 | C10 | C9 | H4 | 157.1° | 82.7° |
| C11 | C10 | C9 | H5 | 80.9° | 154.0° |
| C11 | C10 | H6 | H7 | 122.6° | 123.9° |
| C13 | C14 | C12 | H9 | 180.0° | 179.9° |
| C14 | C13 | C15 | N5 | 177.1° | 180.0° |
| C14 | C13 | C15 | C18 | 179.0° | 154.9° |
| C13 | C14 | C12 | C11 | 173.7° | 179.9° |
| C13 | C14 | C12 | O | 1.3° | 0.3° |
| C14 | C13 | N5 | O | 2.4° | 0.0° |
| C14 | C12 | C11 | N4 | 20.9° | 143.5° |
| C12 | C14 | C13 | C15 | 179.7° | 179.8° |
| C12 | C14 | C13 | N5 | 2.4° | 0.2° |
| C14 | C12 | C11 | O | 174.8° | 179.6° |
| C14 | C12 | O | N5 | 0.0° | 0.3° |
| C14 | C12 | C11 | H8 | 145.7° | 21.2° |
| C7 | N4 | C11 | C12 | 73.7° | 94.7° |
| N4 | C7 | N2 | C3 | 178.1° | 180.0° |
| C7 | N4 | C8 | H2 | 46.0° | 117.4° |
| C7 | N4 | C8 | H3 | 75.8° | 3.7° |
| C7 | N4 | C11 | H8 | 49.7° | 27.6° |
| C11 | N4 | C7 | N2 | 17.8° | 119.0° |
| N4 | C11 | C12 | H8 | 124.8° | 122.4° |
| N4 | C11 | C12 | O | 153.9° | 36.9° |
| C11 | N4 | C8 | H2 | 134.2° | 120.4° |
| C11 | N4 | C8 | H3 | 104.1° | 118.6° |
| N4 | C11 | C10 | H6 | 90.5° | 155.1° |
| N4 | C11 | C10 | H7 | 147.7° | 81.0° |
| C13 | C15 | C18 | N7 | 177.8° | 180.0° |
| C13 | C15 | C18 | C19 | 1.3° | 0.1° |
| C15 | C13 | N5 | O | 179.9° | 180.0° |
| C15 | C13 | C14 | H9 | 0.3° | 0.1° |
| C15 | C18 | N7 | C19 | 179.1° | 179.9° |
| C18 | C15 | C13 | N5 | 3.9° | 25.0° |
| C15 | C18 | C19 | H11 | 179.1° | 90.0° |
| C15 | C18 | C19 | H12 | 60.9° | 150.0° |
| C15 | C18 | C19 | H13 | 59.1° | 30.1° |
| C1 | C2 | C3 | H1 | 180.0° | 179.9° |
| C1 | C2 | C3 | N2 | 0.8° | 0.0° |
| C1 | C2 | C3 | N | 179.9° | 179.9° |
| C2 | C1 | C | H15 | 178.2° | 90.0° |
| C2 | C1 | C | H16 | 61.8° | 149.9° |
| C2 | C1 | C | H17 | 58.2° | 30.0° |
| N7 | C18 | C19 | H11 | 0.0° | 90.0° |
| N7 | C18 | C19 | H12 | 120.0° | 30.1° |
| N7 | C18 | C19 | H13 | 120.0° | 150.0° |
| C18 | N7 | C17 | H14 | 175.9° | 180.0° |
| C7 | N2 | C3 | C2 | 1.0° | 0.0° |
| C7 | N2 | C3 | N | 178.2° | 180.0° |
| C13 | N5 | O | C12 | 1.5° | 0.2° |
| N5 | C13 | C14 | H9 | 177.7° | 179.9° |
| C11 | C12 | O | N5 | 176.1° | 179.9° |
| C12 | C11 | C10 | H6 | 154.3° | 86.1° |
| C12 | C11 | C10 | H7 | 32.5° | 37.8° |
| C11 | C12 | C14 | H9 | 6.3° | 0.2° |
| O | C12 | C11 | H8 | 29.1° | 159.3° |
| O | C12 | C14 | H9 | 178.7° | 179.8° |
| C18 | C19 | H11 | H12 | 120.0° | 120.0° |
| C18 | C19 | H11 | H13 | 120.0° | 120.0° |
| C18 | C19 | H12 | H13 | 120.0° | 119.9° |
| C2 | C3 | N2 | N | 179.2° | 180.0° |
| C2 | C3 | N | C4 | 177.6° | 174.6° |
| C2 | C3 | N | H18 | 2.5° | 5.3° |
| N2 | C3 | N | C4 | 3.3° | 5.4° |
| N2 | C3 | C2 | H1 | 179.3° | 179.9° |
| N2 | C3 | N | H18 | 176.7° | 174.6° |
| C3 | N | C4 | H18 | 180.0° | 180.0° |
| C3 | N | C4 | S | 3.0° | 5.8° |
| C3 | N | C4 | N1 | 174.5° | 174.6° |
| N | C3 | C2 | H1 | 0.2° | 0.0° |
| N | C4 | S | N1 | 177.6° | 179.7° |
| N | C4 | S | C6 | 177.6° | 180.0° |
| N | C4 | N1 | C5 | 178.3° | 179.8° |
| S | C4 | N1 | C5 | 0.5° | 0.5° |
| C4 | S | C6 | C5 | 0.5° | 0.0° |
| S | C4 | N | H18 | 177.0° | 174.3° |
| C4 | S | C6 | H19 | 179.5° | 180.0° |
| C6 | S | C4 | N1 | 0.0° | 0.3° |
| S | C6 | C5 | N1 | 1.0° | 0.2° |
| S | C6 | C5 | H19 | 180.0° | 180.0° |
| S | C6 | C5 | H20 | 179.0° | 180.0° |
| C4 | N1 | C5 | C6 | 1.0° | 0.5° |
| N1 | C4 | N | H18 | 5.5° | 5.4° |
| C4 | N1 | C5 | H20 | 179.0° | 179.8° |
| N1 | C5 | C6 | H20 | 180.0° | 179.7° |
| N1 | C5 | C6 | H19 | 179.0° | 179.7° |
| H2 | C8 | C9 | H4 | 89.1° | 144.5° |
| H2 | C8 | C9 | H5 | 32.9° | 21.2° |
| H3 | C8 | C9 | H4 | 32.6° | 23.4° |
| H3 | C8 | C9 | H5 | 154.6° | 99.9° |
| H4 | C9 | C10 | H6 | 38.0° | 35.4° |
| H4 | C9 | C10 | H7 | 83.8° | 159.2° |
| H5 | C9 | C10 | H6 | 160.0° | 87.9° |
| H5 | C9 | C10 | H7 | 38.1° | 35.9° |
| H6 | C10 | C11 | H8 | 31.9° | 36.2° |
| H7 | C10 | C11 | H8 | 89.9° | 160.1° |
| H10 | C16 | C17 | H14 | 1.9° | 0.0° |
| H11 | C19 | H12 | H13 | 120.0° | 120.1° |
| H15 | C | H16 | H17 | 120.0° | 120.0° |
| H19 | C6 | C5 | H20 | 1.0° | 0.0° |
