60V
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | O1 | sing | 1.43Å | 1.43Å | |
| O1 | C16 | sing | 1.36Å | 1.35Å | |
| C2 | C1 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C3 | doub | 1.37Å | 1.40Å | Aromatic |
| C16 | N6 | doub | 1.33Å | 1.32Å | Aromatic |
| C16 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | C | doub | 1.34Å | 1.42Å | Aromatic |
| F | C15 | sing | 1.35Å | 1.34Å | |
| N6 | C12 | sing | 1.33Å | 1.35Å | Aromatic |
| C4 | C3 | sing | 1.43Å | 1.41Å | |
| C4 | N | trip | 1.14Å | 1.14Å | |
| C3 | S | sing | 1.76Å | 1.73Å | Aromatic |
| C15 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | N4 | sing | 1.46Å | 1.46Å | |
| C11 | C5 | sing | 1.55Å | 1.53Å | |
| C | S | sing | 1.71Å | 1.73Å | Aromatic |
| C | C5 | sing | 1.51Å | 1.49Å | |
| C12 | N4 | sing | 1.38Å | 1.36Å | |
| C12 | N5 | doub | 1.32Å | 1.35Å | Aromatic |
| C13 | N5 | sing | 1.33Å | 1.35Å | Aromatic |
| C13 | C14 | sing | 1.51Å | 1.50Å | |
| N4 | C10 | sing | 1.47Å | 1.47Å | |
| C5 | C9 | sing | 1.54Å | 1.54Å | |
| C5 | N1 | sing | 1.47Å | 1.48Å | |
| C9 | C10 | sing | 1.54Å | 1.53Å | |
| C9 | C8 | sing | 1.50Å | 1.52Å | |
| N1 | C6 | sing | 1.38Å | 1.35Å | |
| C8 | O | doub | 1.21Å | 1.22Å | |
| C8 | N3 | sing | 1.34Å | 1.38Å | |
| C6 | N3 | sing | 1.39Å | 1.38Å | |
| C6 | N2 | doub | 1.30Å | 1.29Å | |
| N3 | C7 | sing | 1.46Å | 1.47Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H15 | sing | 1.09Å | 1.10Å | |
| N2 | H16 | sing | 0.97Å | 1.00Å | |
| C1 | H18 | sing | 1.08Å | 1.08Å | |
| N1 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | O1 | C16 | 117.5° | 117.0° |
| O1 | C17 | H7 | 109.5° | 109.4° |
| O1 | C17 | H8 | 109.5° | 109.5° |
| O1 | C17 | H9 | 109.5° | 109.4° |
| O1 | C16 | N6 | 120.1° | 120.4° |
| O1 | C16 | C15 | 117.2° | 120.5° |
| C1 | C2 | C3 | 113.0° | 113.3° |
| C2 | C1 | C | 113.3° | 115.1° |
| C1 | C2 | H1 | 123.5° | 123.3° |
| C2 | C1 | H18 | 123.4° | 122.4° |
| C2 | C3 | C4 | 128.0° | 125.4° |
| C2 | C3 | S | 110.9° | 109.1° |
| C3 | C2 | H1 | 123.5° | 123.4° |
| N6 | C16 | C15 | 122.4° | 119.1° |
| C16 | N6 | C12 | 117.1° | 120.7° |
| C16 | C15 | F | 119.8° | 120.8° |
| C16 | C15 | C13 | 116.9° | 118.4° |
| C1 | C | S | 109.9° | 111.0° |
| C1 | C | C5 | 128.8° | 124.5° |
| C | C1 | H18 | 123.3° | 122.5° |
| F | C15 | C13 | 123.2° | 120.8° |
| N6 | C12 | N4 | 116.7° | 119.2° |
| N6 | C12 | N5 | 125.7° | 121.6° |
| C3 | C4 | N | 177.4° | 180.0° |
| C4 | C3 | S | 121.0° | 125.5° |
| C3 | S | C | 92.9° | 91.6° |
| C15 | C13 | N5 | 121.4° | 119.3° |
| C15 | C13 | C14 | 121.6° | 120.4° |
| N4 | C11 | C5 | 99.7° | 105.5° |
| C11 | N4 | C12 | 119.8° | 111.0° |
| C11 | N4 | C10 | 112.7° | 108.7° |
| N4 | C11 | H5 | 111.9° | 110.3° |
| N4 | C11 | H6 | 111.8° | 110.3° |
| C11 | C5 | C | 110.5° | 112.6° |
| C11 | C5 | C9 | 102.4° | 102.2° |
| C11 | C5 | N1 | 112.4° | 108.1° |
| C5 | C11 | H5 | 111.8° | 110.5° |
| C5 | C11 | H6 | 111.9° | 109.9° |
| S | C | C5 | 121.3° | 124.5° |
| C | C5 | C9 | 111.9° | 112.3° |
| C | C5 | N1 | 111.5° | 112.2° |
| N4 | C12 | N5 | 117.5° | 119.2° |
| C12 | N4 | C10 | 124.4° | 111.2° |
| C12 | N5 | C13 | 116.3° | 120.9° |
| N5 | C13 | C14 | 117.0° | 120.4° |
| C13 | C14 | H10 | 109.5° | 109.5° |
| C13 | C14 | H11 | 109.5° | 109.5° |
| C13 | C14 | H12 | 109.5° | 109.5° |
| N4 | C10 | C9 | 103.1° | 107.4° |
| N4 | C10 | H3 | 111.0° | 109.9° |
| N4 | C10 | H4 | 111.0° | 110.0° |
| C9 | C5 | N1 | 107.9° | 108.9° |
| C5 | C9 | C10 | 103.2° | 103.6° |
| C5 | C9 | C8 | 113.7° | 111.6° |
| C5 | C9 | H2 | 109.1° | 110.8° |
| C5 | N1 | C6 | 123.3° | 117.6° |
| C5 | N1 | H19 | 118.4° | 121.2° |
| C10 | C9 | C8 | 112.1° | 110.3° |
| C10 | C9 | H2 | 109.2° | 110.2° |
| C9 | C10 | H3 | 111.0° | 109.8° |
| C9 | C10 | H4 | 111.0° | 109.8° |
| C9 | C8 | O | 120.8° | 118.1° |
| C9 | C8 | N3 | 117.4° | 123.8° |
| C8 | C9 | H2 | 109.3° | 110.2° |
| N1 | C6 | N3 | 119.1° | 117.4° |
| N1 | C6 | N2 | 121.6° | 121.3° |
| C6 | N1 | H19 | 118.4° | 121.2° |
| O | C8 | N3 | 121.7° | 118.1° |
| C8 | N3 | C6 | 122.3° | 120.6° |
| C8 | N3 | C7 | 117.2° | 119.7° |
| N3 | C6 | N2 | 119.1° | 121.3° |
| C6 | N3 | C7 | 120.3° | 119.7° |
| C6 | N2 | H16 | 112.0° | 120.0° |
| N3 | C7 | H13 | 109.5° | 109.5° |
| N3 | C7 | H14 | 109.4° | 109.5° |
| N3 | C7 | H15 | 109.5° | 109.5° |
| H3 | C10 | H4 | 109.5° | 109.9° |
| H5 | C11 | H6 | 109.5° | 110.3° |
| H7 | C17 | H8 | 109.5° | 109.5° |
| H7 | C17 | H9 | 109.5° | 109.5° |
| H8 | C17 | H9 | 109.4° | 109.5° |
| H10 | C14 | H11 | 109.5° | 109.5° |
| H10 | C14 | H12 | 109.5° | 109.5° |
| H11 | C14 | H12 | 109.5° | 109.5° |
| H13 | C7 | H14 | 109.4° | 109.5° |
| H13 | C7 | H15 | 109.5° | 109.4° |
| H14 | C7 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | O1 | C16 | N6 | 22.8° | 0.0° |
| C17 | O1 | C16 | C15 | 150.7° | 180.0° |
| O1 | C17 | H7 | H8 | 120.0° | 120.0° |
| O1 | C17 | H7 | H9 | 120.0° | 119.9° |
| O1 | C17 | H8 | H9 | 120.0° | 120.0° |
| O1 | C16 | N6 | C15 | 173.2° | 180.0° |
| O1 | C16 | C15 | F | 10.9° | 0.0° |
| O1 | C16 | N6 | C12 | 170.7° | 180.0° |
| O1 | C16 | C15 | C13 | 171.0° | 179.7° |
| C16 | O1 | C17 | H7 | 180.0° | 60.0° |
| C16 | O1 | C17 | H8 | 60.0° | 60.0° |
| C16 | O1 | C17 | H9 | 60.0° | 180.0° |
| C1 | C2 | C3 | H1 | 180.0° | 179.8° |
| C2 | C1 | C | H18 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 173.7° | 180.0° |
| C1 | C2 | C3 | S | 1.4° | 0.0° |
| C2 | C1 | C | S | 0.0° | 0.0° |
| C2 | C1 | C | C5 | 179.9° | 180.0° |
| C3 | C2 | C1 | C | 0.9° | 0.0° |
| C2 | C3 | C4 | S | 174.7° | 180.0° |
| C2 | C3 | C4 | N | 135.3° | 158.3° |
| C2 | C3 | S | C | 1.1° | 0.0° |
| C3 | C2 | C1 | H18 | 179.1° | 180.0° |
| N6 | C16 | C15 | F | 175.7° | 180.0° |
| N6 | C16 | C15 | C13 | 2.4° | 0.3° |
| C16 | N6 | C12 | N4 | 176.7° | 180.0° |
| C16 | N6 | C12 | N5 | 0.8° | 0.3° |
| C16 | C15 | F | C13 | 177.9° | 179.7° |
| C15 | C16 | N6 | C12 | 2.4° | 0.0° |
| C16 | C15 | C13 | N5 | 0.6° | 0.3° |
| C16 | C15 | C13 | C14 | 179.4° | 179.7° |
| C1 | C | S | C3 | 0.6° | 0.0° |
| C1 | C | C5 | C11 | 53.2° | 91.4° |
| C1 | C | S | C5 | 179.9° | 179.9° |
| C1 | C | C5 | C9 | 60.2° | 153.9° |
| C1 | C | C5 | N1 | 178.8° | 30.9° |
| C | C1 | C2 | H1 | 179.1° | 179.8° |
| F | C15 | C13 | N5 | 177.4° | 180.0° |
| F | C15 | C13 | C14 | 2.6° | 0.0° |
| N6 | C12 | N4 | C11 | 4.1° | 0.3° |
| N6 | C12 | N4 | N5 | 177.8° | 179.7° |
| N6 | C12 | N5 | C13 | 0.8° | 0.3° |
| N6 | C12 | N4 | C10 | 162.8° | 120.9° |
| C4 | C3 | S | C | 174.4° | 180.0° |
| C4 | C3 | C2 | H1 | 6.3° | 0.3° |
| N | C4 | C3 | S | 39.4° | 21.7° |
| C3 | S | C | C5 | 179.3° | 180.0° |
| S | C3 | C2 | H1 | 178.7° | 179.8° |
| C15 | C13 | N5 | C12 | 0.9° | 0.0° |
| C15 | C13 | N5 | C14 | 180.0° | 180.0° |
| C15 | C13 | C14 | H10 | 180.0° | 90.0° |
| C15 | C13 | C14 | H11 | 60.0° | 30.0° |
| C15 | C13 | C14 | H12 | 60.0° | 150.0° |
| N4 | C11 | C5 | H5 | 118.4° | 119.2° |
| N4 | C11 | C5 | H6 | 118.4° | 118.9° |
| N4 | C11 | C5 | C | 160.9° | 155.4° |
| C11 | N4 | C12 | C10 | 158.7° | 121.2° |
| C11 | N4 | C12 | N5 | 178.1° | 180.0° |
| N4 | C11 | C5 | C9 | 41.6° | 34.8° |
| N4 | C11 | C5 | N1 | 73.9° | 80.0° |
| C11 | N4 | C10 | C9 | 4.6° | 2.0° |
| C11 | N4 | C10 | H3 | 114.4° | 121.4° |
| C11 | N4 | C10 | H4 | 123.6° | 117.5° |
| N4 | C11 | H5 | H6 | 124.5° | 122.1° |
| C11 | C5 | C | S | 127.0° | 88.5° |
| C11 | C5 | C | C9 | 113.4° | 114.7° |
| C11 | C5 | C | N1 | 125.7° | 122.3° |
| C5 | C11 | N4 | C12 | 169.7° | 145.9° |
| C5 | C11 | N4 | C10 | 29.3° | 23.2° |
| C11 | C5 | C9 | N1 | 118.7° | 114.2° |
| C11 | C5 | C9 | C10 | 40.3° | 32.7° |
| C11 | C5 | C9 | C8 | 161.9° | 151.4° |
| C11 | C5 | N1 | C6 | 149.5° | 163.0° |
| C11 | C5 | C9 | H2 | 75.8° | 85.5° |
| C5 | C11 | H5 | H6 | 124.6° | 121.7° |
| C11 | C5 | N1 | H19 | 30.5° | 17.2° |
| S | C | C5 | C9 | 119.6° | 26.2° |
| S | C | C5 | N1 | 1.3° | 149.2° |
| S | C | C1 | H18 | 180.0° | 180.0° |
| C | C5 | C9 | N1 | 123.0° | 124.9° |
| C | C5 | C9 | C10 | 158.6° | 153.6° |
| C | C5 | C9 | C8 | 79.8° | 87.7° |
| C | C5 | N1 | C6 | 85.9° | 72.1° |
| C | C5 | C9 | H2 | 42.6° | 35.4° |
| C | C5 | C11 | H5 | 80.7° | 85.4° |
| C | C5 | C11 | H6 | 42.5° | 36.5° |
| C5 | C | C1 | H18 | 0.1° | 0.0° |
| C | C5 | N1 | H19 | 94.1° | 107.6° |
| N4 | C12 | N5 | C13 | 178.3° | 180.0° |
| C12 | N4 | C10 | C9 | 164.6° | 124.5° |
| C12 | N4 | C10 | H3 | 45.6° | 116.1° |
| C12 | N4 | C10 | H4 | 76.4° | 5.0° |
| C12 | N4 | C11 | H5 | 51.4° | 94.8° |
| C12 | N4 | C11 | H6 | 71.9° | 27.3° |
| C12 | N5 | C13 | C14 | 179.2° | 180.0° |
| N5 | C12 | N4 | C10 | 19.4° | 58.8° |
| N5 | C13 | C14 | H10 | 0.0° | 90.0° |
| N5 | C13 | C14 | H11 | 120.0° | 150.0° |
| N5 | C13 | C14 | H12 | 120.0° | 30.0° |
| C13 | C14 | H10 | H11 | 120.0° | 120.0° |
| C13 | C14 | H10 | H12 | 120.0° | 120.0° |
| C13 | C14 | H11 | H12 | 120.0° | 120.0° |
| N4 | C10 | C9 | C5 | 22.2° | 19.9° |
| N4 | C10 | C9 | H3 | 119.0° | 119.4° |
| N4 | C10 | C9 | H4 | 119.0° | 119.6° |
| N4 | C10 | C9 | C8 | 144.9° | 139.4° |
| N4 | C10 | C9 | H2 | 93.7° | 98.7° |
| N4 | C10 | H3 | H4 | 123.0° | 121.2° |
| C10 | N4 | C11 | H5 | 147.7° | 142.5° |
| C10 | N4 | C11 | H6 | 89.1° | 95.4° |
| C5 | C9 | C10 | C8 | 122.7° | 119.5° |
| C5 | C9 | C10 | H2 | 116.0° | 118.6° |
| C5 | C9 | C8 | H2 | 122.2° | 123.5° |
| C9 | C5 | N1 | C6 | 37.3° | 52.8° |
| C5 | C9 | C8 | O | 156.6° | 164.5° |
| C5 | C9 | C8 | N3 | 24.3° | 14.9° |
| C5 | C9 | C10 | H3 | 141.2° | 99.6° |
| C5 | C9 | C10 | H4 | 96.8° | 139.5° |
| C9 | C5 | C11 | H5 | 160.0° | 153.9° |
| C9 | C5 | C11 | H6 | 76.8° | 84.1° |
| C9 | C5 | N1 | H19 | 142.7° | 127.5° |
| N1 | C5 | C9 | C10 | 78.4° | 81.5° |
| N1 | C5 | C9 | C8 | 43.2° | 37.2° |
| C5 | N1 | C6 | H19 | 180.0° | 179.7° |
| C5 | N1 | C6 | N3 | 7.7° | 41.7° |
| C5 | N1 | C6 | N2 | 167.7° | 138.4° |
| N1 | C5 | C9 | H2 | 165.6° | 160.3° |
| N1 | C5 | C11 | H5 | 44.5° | 39.2° |
| N1 | C5 | C11 | H6 | 167.7° | 161.1° |
| C10 | C9 | C8 | H2 | 121.2° | 121.9° |
| C10 | C9 | C8 | O | 86.9° | 80.9° |
| C10 | C9 | C8 | N3 | 92.2° | 99.7° |
| C9 | C10 | H3 | H4 | 122.9° | 120.9° |
| C9 | C8 | O | N3 | 179.1° | 179.5° |
| C9 | C8 | N3 | C6 | 7.7° | 1.7° |
| C9 | C8 | N3 | C7 | 176.3° | 178.3° |
| C8 | C9 | C10 | H3 | 96.1° | 20.0° |
| C8 | C9 | C10 | H4 | 25.9° | 101.0° |
| N1 | C6 | N3 | C8 | 17.6° | 13.9° |
| N1 | C6 | N3 | N2 | 175.6° | 179.9° |
| N1 | C6 | N3 | C7 | 166.5° | 166.2° |
| N1 | C6 | N2 | H16 | 175.5° | 180.0° |
| O | C8 | N3 | C6 | 171.4° | 177.7° |
| O | C8 | N3 | C7 | 4.6° | 2.2° |
| O | C8 | C9 | H2 | 34.4° | 41.0° |
| C8 | N3 | C6 | C7 | 175.9° | 179.9° |
| C8 | N3 | C6 | N2 | 166.9° | 166.2° |
| N3 | C8 | C9 | H2 | 146.5° | 138.4° |
| C8 | N3 | C7 | H13 | 180.0° | 179.9° |
| C8 | N3 | C7 | H14 | 60.0° | 60.0° |
| C8 | N3 | C7 | H15 | 60.0° | 60.0° |
| C6 | N3 | C7 | H13 | 3.9° | 0.1° |
| C6 | N3 | C7 | H14 | 123.9° | 120.0° |
| C6 | N3 | C7 | H15 | 116.1° | 120.1° |
| N3 | C6 | N2 | H16 | 0.0° | 0.1° |
| N3 | C6 | N1 | H19 | 172.3° | 138.6° |
| N2 | C6 | N3 | C7 | 9.0° | 13.7° |
| N2 | C6 | N1 | H19 | 12.3° | 41.3° |
| N3 | C7 | H13 | H14 | 120.0° | 120.1° |
| N3 | C7 | H13 | H15 | 120.0° | 120.0° |
| N3 | C7 | H14 | H15 | 120.0° | 120.0° |
| H1 | C2 | C1 | H18 | 0.9° | 0.2° |
| H2 | C9 | C10 | H3 | 25.2° | 141.9° |
| H2 | C9 | C10 | H4 | 147.3° | 20.9° |
| H7 | C17 | H8 | H9 | 120.0° | 120.1° |
| H10 | C14 | H11 | H12 | 120.0° | 120.0° |
| H13 | C7 | H14 | H15 | 120.0° | 120.0° |
