O1V
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N5 | C6 | doub | 1.31Å | 1.31Å | Aromatic |
| N5 | N3 | sing | 1.40Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.41Å | 1.41Å | Aromatic |
| N3 | C2 | sing | 1.35Å | 1.34Å | Aromatic |
| C7 | C2 | doub | 1.37Å | 1.37Å | Aromatic |
| C7 | C8 | sing | 1.48Å | 1.48Å | |
| C9 | C8 | doub | 1.34Å | 1.34Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C24 | C23 | sing | 1.53Å | 1.54Å | |
| C24 | N25 | sing | 1.47Å | 1.47Å | |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| C8 | S18 | sing | 1.76Å | 1.77Å | Aromatic |
| N11 | C10 | sing | 1.37Å | 1.37Å | |
| N11 | C12 | doub | 1.30Å | 1.30Å | |
| C23 | C22 | sing | 1.53Å | 1.55Å | |
| C10 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | N25 | sing | 1.47Å | 1.49Å | |
| C19 | C12 | sing | 1.51Å | 1.52Å | |
| C19 | C21 | sing | 1.53Å | 1.54Å | |
| N25 | C26 | sing | 1.47Å | 1.49Å | |
| C12 | N13 | sing | 1.36Å | 1.38Å | |
| C21 | C22 | sing | 1.53Å | 1.55Å | |
| C22 | C27 | sing | 1.53Å | 1.54Å | |
| C17 | S18 | sing | 1.76Å | 1.77Å | Aromatic |
| C17 | C15 | sing | 1.41Å | 1.43Å | |
| C26 | C27 | sing | 1.53Å | 1.54Å | |
| N13 | C15 | sing | 1.35Å | 1.37Å | |
| C15 | O16 | doub | 1.22Å | 1.23Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C21 | H3 | sing | 1.09Å | 1.10Å | |
| C21 | H4 | sing | 1.09Å | 1.10Å | |
| C22 | H5 | sing | 1.09Å | 1.10Å | |
| C24 | H6 | sing | 1.09Å | 1.10Å | |
| C24 | H7 | sing | 1.09Å | 1.10Å | |
| C26 | H8 | sing | 1.09Å | 1.10Å | |
| C26 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å | |
| N13 | H14 | sing | 0.97Å | 1.00Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C23 | H16 | sing | 1.09Å | 1.10Å | |
| C23 | H17 | sing | 1.09Å | 1.10Å | |
| C27 | H19 | sing | 1.09Å | 1.10Å | |
| C27 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | N5 | N3 | 108.9° | 108.6° |
| N5 | C6 | C7 | 107.4° | 108.1° |
| N5 | C6 | H2 | 126.3° | 125.9° |
| N5 | N3 | C2 | 108.3° | 108.3° |
| N5 | N3 | H1 | 125.8° | 125.9° |
| C6 | C7 | C2 | 107.6° | 107.5° |
| C6 | C7 | C8 | 126.4° | 126.3° |
| C7 | C6 | H2 | 126.3° | 126.0° |
| N3 | C2 | C7 | 107.8° | 107.5° |
| N3 | C2 | C1 | 125.2° | 126.2° |
| C2 | N3 | H1 | 125.9° | 125.8° |
| C2 | C7 | C8 | 126.0° | 126.2° |
| C7 | C2 | C1 | 127.1° | 126.3° |
| C7 | C8 | C9 | 123.5° | 124.8° |
| C7 | C8 | S18 | 125.5° | 124.8° |
| C8 | C9 | C10 | 115.5° | 115.6° |
| C9 | C8 | S18 | 111.0° | 110.4° |
| C8 | C9 | H13 | 122.3° | 122.2° |
| C9 | C10 | N11 | 128.0° | 129.0° |
| C9 | C10 | C17 | 113.3° | 112.8° |
| C10 | C9 | H13 | 122.3° | 122.2° |
| C23 | C24 | N25 | 107.4° | 109.3° |
| C24 | C23 | C22 | 109.6° | 108.9° |
| C23 | C24 | H6 | 110.0° | 109.5° |
| C23 | C24 | H7 | 110.0° | 109.5° |
| C24 | C23 | H16 | 109.4° | 109.6° |
| C24 | C23 | H17 | 109.4° | 109.5° |
| C24 | N25 | C19 | 109.8° | 111.0° |
| C24 | N25 | C26 | 109.7° | 111.0° |
| N25 | C24 | H6 | 110.0° | 109.5° |
| N25 | C24 | H7 | 110.0° | 109.5° |
| C2 | C1 | H10 | 109.5° | 109.5° |
| C2 | C1 | H11 | 109.5° | 109.4° |
| C2 | C1 | H12 | 109.5° | 109.5° |
| C8 | S18 | C17 | 91.0° | 91.4° |
| C10 | N11 | C12 | 122.9° | 121.7° |
| N11 | C10 | C17 | 118.7° | 118.2° |
| N11 | C12 | C19 | 115.5° | 118.9° |
| N11 | C12 | N13 | 120.9° | 122.2° |
| C23 | C22 | C21 | 109.5° | 108.6° |
| C23 | C22 | C27 | 109.1° | 108.6° |
| C23 | C22 | H5 | 109.5° | 110.7° |
| C22 | C23 | H16 | 109.5° | 109.6° |
| C22 | C23 | H17 | 109.4° | 109.6° |
| C10 | C17 | S18 | 109.3° | 109.8° |
| C10 | C17 | C15 | 118.2° | 119.0° |
| N25 | C19 | C12 | 111.6° | 109.5° |
| N25 | C19 | C21 | 109.8° | 109.3° |
| C19 | N25 | C26 | 114.5° | 111.1° |
| N25 | C19 | H15 | 107.9° | 109.5° |
| C12 | C19 | C21 | 112.5° | 109.5° |
| C19 | C12 | N13 | 123.6° | 118.9° |
| C12 | C19 | H15 | 107.5° | 109.5° |
| C19 | C21 | C22 | 106.7° | 108.8° |
| C19 | C21 | H3 | 110.2° | 109.6° |
| C19 | C21 | H4 | 110.2° | 109.7° |
| C21 | C19 | H15 | 107.3° | 109.5° |
| N25 | C26 | C27 | 109.5° | 109.4° |
| N25 | C26 | H8 | 109.4° | 109.5° |
| N25 | C26 | H9 | 109.4° | 109.5° |
| C12 | N13 | C15 | 120.4° | 120.1° |
| C12 | N13 | H14 | 119.8° | 120.0° |
| C21 | C22 | C27 | 109.3° | 108.6° |
| C22 | C21 | H3 | 110.1° | 109.6° |
| C22 | C21 | H4 | 110.2° | 109.6° |
| C21 | C22 | H5 | 109.6° | 110.1° |
| C22 | C27 | C26 | 107.5° | 108.8° |
| C27 | C22 | H5 | 109.7° | 110.1° |
| C22 | C27 | H19 | 110.0° | 109.6° |
| C22 | C27 | H20 | 110.0° | 109.6° |
| S18 | C17 | C15 | 132.5° | 131.2° |
| C17 | C15 | N13 | 118.8° | 118.8° |
| C17 | C15 | O16 | 120.5° | 120.6° |
| C27 | C26 | H8 | 109.5° | 109.5° |
| C27 | C26 | H9 | 109.5° | 109.5° |
| C26 | C27 | H19 | 109.9° | 109.6° |
| C26 | C27 | H20 | 110.0° | 109.6° |
| N13 | C15 | O16 | 120.7° | 120.6° |
| C15 | N13 | H14 | 119.8° | 119.9° |
| H3 | C21 | H4 | 109.5° | 109.5° |
| H6 | C24 | H7 | 109.4° | 109.5° |
| H8 | C26 | H9 | 109.5° | 109.5° |
| H10 | C1 | H11 | 109.4° | 109.4° |
| H10 | C1 | H12 | 109.5° | 109.5° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| H16 | C23 | H17 | 109.5° | 109.7° |
| H19 | C27 | H20 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N5 | C6 | C7 | H2 | 180.0° | 179.6° |
| C6 | N5 | N3 | C2 | 0.2° | 0.0° |
| N5 | C6 | C7 | C2 | 0.2° | 0.4° |
| N5 | C6 | C7 | C8 | 179.8° | 179.5° |
| C6 | N5 | N3 | H1 | 179.7° | 179.7° |
| N3 | N5 | C6 | C7 | 0.3° | 0.3° |
| N5 | N3 | C2 | H1 | 180.0° | 179.7° |
| N5 | N3 | C2 | C7 | 0.1° | 0.2° |
| N5 | N3 | C2 | C1 | 179.7° | 179.7° |
| N3 | N5 | C6 | H2 | 179.7° | 179.8° |
| C6 | C7 | C2 | N3 | 0.1° | 0.4° |
| C6 | C7 | C2 | C8 | 179.6° | 179.9° |
| C6 | C7 | C8 | C9 | 16.3° | 49.8° |
| C6 | C7 | C2 | C1 | 179.8° | 179.6° |
| C6 | C7 | C8 | S18 | 164.1° | 129.9° |
| N3 | C2 | C7 | C1 | 179.7° | 180.0° |
| N3 | C2 | C7 | C8 | 179.7° | 179.5° |
| N3 | C2 | C1 | H10 | 90.2° | 90.1° |
| N3 | C2 | C1 | H11 | 149.9° | 150.0° |
| N3 | C2 | C1 | H12 | 29.8° | 30.0° |
| C2 | C7 | C8 | C9 | 163.2° | 130.3° |
| C2 | C7 | C8 | S18 | 16.4° | 50.0° |
| C7 | C2 | N3 | H1 | 179.9° | 180.0° |
| C2 | C7 | C6 | H2 | 179.8° | 180.0° |
| C7 | C2 | C1 | H10 | 90.1° | 89.9° |
| C7 | C2 | C1 | H11 | 29.8° | 30.0° |
| C7 | C2 | C1 | H12 | 149.9° | 150.0° |
| C7 | C8 | C9 | S18 | 179.6° | 179.8° |
| C7 | C8 | C9 | C10 | 179.6° | 180.0° |
| C8 | C7 | C2 | C1 | 0.6° | 0.5° |
| C7 | C8 | S18 | C17 | 179.5° | 180.0° |
| C8 | C7 | C6 | H2 | 0.1° | 0.0° |
| C7 | C8 | C9 | H13 | 0.4° | 0.1° |
| C8 | C9 | C10 | H13 | 180.0° | 179.9° |
| C8 | C9 | C10 | N11 | 179.5° | 179.9° |
| C8 | C9 | C10 | C17 | 0.1° | 0.0° |
| C9 | C8 | S18 | C17 | 0.1° | 0.2° |
| C10 | C9 | C8 | S18 | 0.0° | 0.2° |
| C9 | C10 | N11 | C17 | 179.3° | 179.9° |
| C9 | C10 | N11 | C12 | 178.7° | 179.8° |
| C9 | C10 | C17 | S18 | 0.2° | 0.1° |
| C9 | C10 | C17 | C15 | 179.8° | 180.0° |
| C23 | C24 | N25 | H6 | 119.7° | 119.9° |
| C23 | C24 | N25 | H7 | 119.7° | 120.0° |
| C24 | C23 | C22 | H16 | 120.0° | 119.9° |
| C24 | C23 | C22 | H17 | 120.0° | 119.8° |
| C23 | C24 | N25 | C19 | 59.6° | 62.0° |
| C23 | C24 | N25 | C26 | 67.0° | 62.0° |
| C24 | C23 | C22 | C21 | 63.2° | 59.0° |
| C24 | C23 | C22 | C27 | 56.4° | 59.0° |
| C24 | C23 | C22 | H5 | 176.5° | 180.0° |
| C23 | C24 | H6 | H7 | 120.9° | 120.1° |
| C24 | C23 | H16 | H17 | 120.0° | 120.3° |
| N25 | C24 | C23 | C22 | 5.5° | 0.0° |
| C24 | N25 | C19 | C26 | 123.9° | 124.0° |
| C24 | N25 | C19 | C12 | 164.1° | 178.0° |
| C24 | N25 | C19 | C21 | 70.5° | 62.0° |
| C24 | N25 | C26 | C27 | 64.1° | 62.1° |
| N25 | C24 | H6 | H7 | 121.0° | 120.1° |
| C24 | N25 | C26 | H8 | 56.0° | 57.9° |
| C24 | N25 | C26 | H9 | 175.9° | 177.9° |
| C24 | N25 | C19 | H15 | 46.2° | 58.0° |
| N25 | C24 | C23 | H16 | 114.5° | 119.9° |
| N25 | C24 | C23 | H17 | 125.5° | 119.8° |
| C1 | C2 | N3 | H1 | 0.4° | 0.0° |
| C2 | C1 | H10 | H11 | 120.0° | 119.9° |
| C2 | C1 | H10 | H12 | 120.0° | 120.1° |
| C2 | C1 | H11 | H12 | 120.0° | 120.0° |
| C8 | S18 | C17 | C10 | 0.2° | 0.2° |
| C8 | S18 | C17 | C15 | 179.8° | 179.9° |
| S18 | C8 | C9 | H13 | 180.0° | 179.7° |
| C10 | N11 | C12 | C19 | 179.2° | 180.0° |
| C10 | N11 | C12 | N13 | 1.4° | 0.1° |
| N11 | C10 | C17 | S18 | 179.6° | 180.0° |
| N11 | C10 | C17 | C15 | 0.4° | 0.1° |
| N11 | C10 | C9 | H13 | 0.5° | 0.3° |
| C12 | N11 | C10 | C17 | 0.6° | 0.0° |
| N11 | C12 | C19 | N25 | 100.1° | 104.5° |
| N11 | C12 | C19 | N13 | 179.4° | 180.0° |
| N11 | C12 | C19 | C21 | 136.0° | 15.4° |
| N11 | C12 | N13 | C15 | 1.1° | 0.0° |
| N11 | C12 | N13 | H14 | 178.9° | 180.0° |
| N11 | C12 | C19 | H15 | 18.0° | 135.4° |
| C23 | C22 | C21 | C19 | 52.8° | 59.0° |
| C23 | C22 | C21 | C27 | 119.5° | 117.9° |
| C23 | C22 | C21 | H5 | 120.2° | 121.4° |
| C23 | C22 | C27 | H5 | 120.0° | 121.4° |
| C23 | C22 | C27 | C26 | 59.2° | 59.0° |
| C23 | C22 | C21 | H3 | 172.3° | 60.9° |
| C23 | C22 | C21 | H4 | 66.8° | 178.9° |
| C22 | C23 | C24 | H6 | 114.2° | 119.9° |
| C22 | C23 | C24 | H7 | 125.2° | 120.0° |
| C22 | C23 | H16 | H17 | 120.0° | 120.3° |
| C23 | C22 | C27 | H19 | 178.9° | 178.8° |
| C23 | C22 | C27 | H20 | 60.5° | 60.9° |
| C10 | C17 | S18 | C15 | 180.0° | 179.9° |
| C10 | C17 | C15 | N13 | 0.7° | 0.2° |
| C10 | C17 | C15 | O16 | 179.6° | 180.0° |
| C17 | C10 | C9 | H13 | 179.9° | 179.9° |
| N25 | C19 | C12 | C21 | 123.9° | 119.9° |
| N25 | C19 | C12 | H15 | 118.1° | 120.1° |
| N25 | C19 | C21 | H15 | 117.0° | 120.0° |
| N25 | C19 | C12 | N13 | 79.3° | 75.5° |
| N25 | C19 | C21 | C22 | 9.8° | 0.0° |
| C19 | N25 | C26 | C27 | 59.8° | 62.0° |
| N25 | C19 | C21 | H3 | 109.8° | 119.9° |
| N25 | C19 | C21 | H4 | 129.3° | 119.9° |
| C19 | N25 | C24 | H6 | 179.3° | 178.1° |
| C19 | N25 | C24 | H7 | 60.1° | 58.0° |
| C19 | N25 | C26 | H8 | 179.9° | 178.0° |
| C19 | N25 | C26 | H9 | 60.2° | 58.0° |
| C12 | C19 | C21 | H15 | 118.1° | 120.0° |
| C12 | C19 | N25 | C26 | 72.1° | 58.0° |
| C12 | C19 | C21 | C22 | 134.7° | 120.0° |
| C19 | C12 | N13 | C15 | 179.6° | 179.9° |
| C12 | C19 | C21 | H3 | 15.1° | 120.2° |
| C12 | C19 | C21 | H4 | 105.8° | 0.1° |
| C19 | C12 | N13 | H14 | 0.4° | 0.0° |
| C21 | C19 | N25 | C26 | 53.4° | 62.0° |
| C21 | C19 | C12 | N13 | 44.6° | 164.6° |
| C19 | C21 | C22 | H3 | 119.5° | 119.8° |
| C19 | C21 | C22 | H4 | 119.6° | 119.9° |
| C19 | C21 | C22 | C27 | 66.8° | 58.9° |
| C19 | C21 | H3 | H4 | 121.3° | 120.3° |
| C19 | C21 | C22 | H5 | 173.0° | 179.6° |
| N25 | C26 | C27 | C22 | 1.1° | 0.0° |
| N25 | C26 | C27 | H8 | 120.0° | 120.0° |
| N25 | C26 | C27 | H9 | 120.0° | 120.0° |
| C26 | N25 | C24 | H6 | 52.7° | 57.9° |
| C26 | N25 | C24 | H7 | 173.3° | 178.0° |
| N25 | C26 | H8 | H9 | 119.9° | 120.0° |
| C26 | N25 | C19 | H15 | 170.0° | 178.0° |
| N25 | C26 | C27 | H19 | 120.8° | 119.8° |
| N25 | C26 | C27 | H20 | 118.6° | 119.8° |
| C12 | N13 | C15 | C17 | 0.0° | 0.2° |
| C12 | N13 | C15 | H14 | 180.0° | 179.9° |
| C12 | N13 | C15 | O16 | 179.7° | 180.0° |
| N13 | C12 | C19 | H15 | 162.6° | 44.5° |
| C21 | C22 | C27 | H5 | 120.2° | 120.7° |
| C21 | C22 | C27 | C26 | 60.5° | 59.0° |
| C22 | C21 | H3 | H4 | 121.3° | 120.3° |
| C22 | C21 | C19 | H15 | 107.2° | 120.0° |
| C21 | C22 | C23 | H16 | 56.8° | 178.8° |
| C21 | C22 | C23 | H17 | 176.8° | 60.8° |
| C21 | C22 | C27 | H19 | 59.1° | 60.9° |
| C21 | C22 | C27 | H20 | 179.8° | 178.8° |
| C22 | C27 | C26 | H19 | 119.7° | 119.8° |
| C22 | C27 | C26 | H20 | 119.7° | 119.8° |
| C27 | C22 | C21 | H3 | 52.8° | 178.8° |
| C27 | C22 | C21 | H4 | 173.7° | 61.0° |
| C22 | C27 | C26 | H8 | 121.1° | 120.0° |
| C22 | C27 | C26 | H9 | 118.9° | 120.0° |
| C27 | C22 | C23 | H16 | 176.4° | 60.9° |
| C27 | C22 | C23 | H17 | 63.5° | 178.7° |
| C22 | C27 | H19 | H20 | 121.0° | 120.3° |
| S18 | C17 | C15 | N13 | 179.3° | 180.0° |
| S18 | C17 | C15 | O16 | 0.4° | 0.1° |
| C17 | C15 | N13 | O16 | 179.7° | 179.8° |
| C17 | C15 | N13 | H14 | 180.0° | 179.9° |
| C26 | C27 | C22 | H5 | 179.2° | 179.7° |
| C27 | C26 | H8 | H9 | 120.0° | 120.0° |
| C26 | C27 | H19 | H20 | 120.9° | 120.4° |
| O16 | C15 | N13 | H14 | 0.3° | 0.1° |
| H3 | C21 | C22 | H5 | 67.5° | 60.6° |
| H3 | C21 | C19 | H15 | 133.2° | 0.1° |
| H4 | C21 | C22 | H5 | 53.4° | 59.7° |
| H4 | C21 | C19 | H15 | 12.3° | 120.1° |
| H5 | C22 | C23 | H16 | 63.5° | 60.1° |
| H5 | C22 | C23 | H17 | 56.5° | 60.2° |
| H5 | C22 | C27 | H19 | 61.1° | 59.8° |
| H5 | C22 | C27 | H20 | 59.5° | 60.5° |
| H6 | C24 | C23 | H16 | 125.8° | 0.0° |
| H6 | C24 | C23 | H17 | 5.8° | 120.3° |
| H7 | C24 | C23 | H16 | 5.2° | 120.1° |
| H7 | C24 | C23 | H17 | 114.8° | 0.2° |
| H8 | C26 | C27 | H19 | 119.2° | 120.2° |
| H8 | C26 | C27 | H20 | 1.4° | 0.2° |
| H9 | C26 | C27 | H19 | 0.8° | 0.2° |
| H9 | C26 | C27 | H20 | 121.4° | 120.2° |
| H10 | C1 | H11 | H12 | 120.0° | 120.0° |
