J0B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| I | C4 | sing | 2.10Å | 2.15Å | |
| N3 | C4 | doub | 1.30Å | 1.35Å | Aromatic |
| N3 | N2 | sing | 1.40Å | 1.42Å | Aromatic |
| C8 | N5 | sing | 1.47Å | 1.46Å | |
| C8 | C7 | sing | 1.53Å | 1.52Å | |
| C9 | N5 | sing | 1.47Å | 1.45Å | |
| C9 | C5 | sing | 1.53Å | 1.52Å | |
| C4 | C2 | sing | 1.41Å | 1.48Å | Aromatic |
| C12 | C11 | sing | 1.53Å | 1.51Å | |
| N5 | C10 | sing | 1.35Å | 1.33Å | |
| C11 | C10 | sing | 1.51Å | 1.51Å | |
| C10 | O | doub | 1.21Å | 1.22Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| N2 | C5 | sing | 1.47Å | 1.48Å | |
| N2 | C1 | sing | 1.36Å | 1.35Å | Aromatic |
| C2 | C1 | doub | 1.41Å | 1.47Å | Aromatic |
| C2 | C3 | sing | 1.41Å | 1.48Å | Aromatic |
| N4 | C3 | sing | 1.38Å | 1.35Å | |
| C1 | N1 | sing | 1.33Å | 1.35Å | Aromatic |
| C3 | N | doub | 1.33Å | 1.35Å | Aromatic |
| N1 | C | doub | 1.31Å | 1.35Å | Aromatic |
| N | C | sing | 1.32Å | 1.35Å | Aromatic |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| N4 | H5 | sing | 0.97Å | 1.00Å | |
| N4 | H6 | sing | 0.97Å | 1.00Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.08Å | 1.08Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| I | C4 | N3 | 123.7° | 125.8° |
| I | C4 | C2 | 123.9° | 125.8° |
| C4 | N3 | N2 | 104.4° | 109.7° |
| N3 | C4 | C2 | 112.5° | 108.5° |
| N3 | N2 | C5 | 113.9° | 125.9° |
| N3 | N2 | C1 | 114.0° | 108.3° |
| N5 | C8 | C7 | 105.1° | 108.8° |
| C8 | N5 | C9 | 115.4° | 118.8° |
| C8 | N5 | C10 | 122.0° | 120.6° |
| N5 | C8 | H14 | 110.5° | 109.6° |
| N5 | C8 | H15 | 110.6° | 109.6° |
| C8 | C7 | C6 | 110.8° | 109.3° |
| C8 | C7 | H12 | 109.2° | 109.6° |
| C8 | C7 | H13 | 109.2° | 109.5° |
| C7 | C8 | H14 | 110.5° | 109.6° |
| C7 | C8 | H15 | 110.5° | 109.6° |
| N5 | C9 | C5 | 104.7° | 108.7° |
| C9 | N5 | C10 | 122.6° | 120.6° |
| N5 | C9 | H16 | 110.7° | 109.6° |
| N5 | C9 | H17 | 110.6° | 109.6° |
| C9 | C5 | C6 | 108.9° | 109.3° |
| C9 | C5 | N2 | 109.8° | 109.5° |
| C9 | C5 | H4 | 109.4° | 109.5° |
| C5 | C9 | H16 | 110.6° | 109.6° |
| C5 | C9 | H17 | 110.6° | 109.6° |
| C4 | C2 | C1 | 102.5° | 107.0° |
| C4 | C2 | C3 | 139.1° | 134.7° |
| C12 | C11 | C10 | 109.2° | 109.4° |
| C11 | C12 | H1 | 109.5° | 109.5° |
| C11 | C12 | H2 | 109.5° | 109.5° |
| C11 | C12 | H3 | 109.5° | 109.4° |
| C12 | C11 | H9 | 109.6° | 109.5° |
| C12 | C11 | H10 | 109.6° | 109.5° |
| N5 | C10 | C11 | 116.7° | 120.0° |
| N5 | C10 | O | 122.9° | 120.0° |
| C11 | C10 | O | 120.4° | 120.0° |
| C10 | C11 | H9 | 109.6° | 109.5° |
| C10 | C11 | H10 | 109.5° | 109.5° |
| C7 | C6 | C5 | 110.7° | 109.5° |
| C7 | C6 | H7 | 109.1° | 109.5° |
| C7 | C6 | H8 | 109.2° | 109.4° |
| C6 | C7 | H12 | 109.1° | 109.5° |
| C6 | C7 | H13 | 109.1° | 109.4° |
| C6 | C5 | N2 | 109.3° | 109.5° |
| C6 | C5 | H4 | 109.4° | 109.5° |
| C5 | C6 | H7 | 109.2° | 109.5° |
| C5 | C6 | H8 | 109.1° | 109.5° |
| C5 | N2 | C1 | 132.1° | 125.8° |
| N2 | C5 | H4 | 110.0° | 109.5° |
| N2 | C1 | C2 | 106.6° | 106.6° |
| N2 | C1 | N1 | 135.5° | 134.6° |
| C1 | C2 | C3 | 118.4° | 118.3° |
| C2 | C1 | N1 | 118.0° | 118.8° |
| C2 | C3 | N4 | 121.4° | 120.8° |
| C2 | C3 | N | 117.0° | 118.4° |
| N4 | C3 | N | 121.6° | 120.8° |
| C3 | N4 | H5 | 109.5° | 120.0° |
| C3 | N4 | H6 | 109.5° | 120.0° |
| C1 | N1 | C | 120.8° | 120.7° |
| C3 | N | C | 121.7° | 121.2° |
| N1 | C | N | 124.1° | 122.7° |
| N1 | C | H11 | 117.9° | 118.6° |
| N | C | H11 | 117.9° | 118.7° |
| H1 | C12 | H2 | 109.5° | 109.5° |
| H1 | C12 | H3 | 109.4° | 109.4° |
| H2 | C12 | H3 | 109.5° | 109.5° |
| H5 | N4 | H6 | 109.5° | 120.0° |
| H7 | C6 | H8 | 109.5° | 109.4° |
| H9 | C11 | H10 | 109.5° | 109.5° |
| H12 | C7 | H13 | 109.5° | 109.5° |
| H14 | C8 | H15 | 109.5° | 109.7° |
| H16 | C9 | H17 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| I | C4 | N3 | C2 | 179.9° | 179.9° |
| I | C4 | N3 | N2 | 180.0° | 179.8° |
| I | C4 | C2 | C1 | 180.0° | 180.0° |
| I | C4 | C2 | C3 | 0.0° | 0.1° |
| C4 | N3 | N2 | C5 | 179.9° | 179.8° |
| C4 | N3 | N2 | C1 | 0.0° | 0.2° |
| N3 | C4 | C2 | C1 | 0.0° | 0.1° |
| N3 | C4 | C2 | C3 | 180.0° | 179.8° |
| N3 | N2 | C5 | C9 | 64.9° | 59.9° |
| N2 | N3 | C4 | C2 | 0.0° | 0.1° |
| N3 | N2 | C5 | C6 | 54.5° | 59.9° |
| N3 | N2 | C5 | C1 | 179.9° | 180.0° |
| N3 | N2 | C1 | C2 | 0.0° | 0.3° |
| N3 | N2 | C1 | N1 | 180.0° | 179.9° |
| N3 | N2 | C5 | H4 | 174.6° | 180.0° |
| N5 | C8 | C7 | H14 | 119.3° | 119.8° |
| N5 | C8 | C7 | H15 | 119.3° | 119.8° |
| C8 | N5 | C9 | C10 | 179.8° | 180.0° |
| C8 | N5 | C9 | C5 | 68.2° | 53.6° |
| C8 | N5 | C10 | C11 | 164.4° | 0.0° |
| C8 | N5 | C10 | O | 15.9° | 180.0° |
| N5 | C8 | C7 | C6 | 55.7° | 54.6° |
| N5 | C8 | C7 | H12 | 64.5° | 174.6° |
| N5 | C8 | C7 | H13 | 175.9° | 65.3° |
| N5 | C8 | H14 | H15 | 122.0° | 120.4° |
| C8 | N5 | C9 | H16 | 51.0° | 173.4° |
| C8 | N5 | C9 | H17 | 172.6° | 66.2° |
| C7 | C8 | N5 | C9 | 65.6° | 53.6° |
| C7 | C8 | N5 | C10 | 114.6° | 126.4° |
| C8 | C7 | C6 | H12 | 120.2° | 120.0° |
| C8 | C7 | C6 | H13 | 120.2° | 120.0° |
| C8 | C7 | C6 | C5 | 55.7° | 61.4° |
| C8 | C7 | C6 | H7 | 175.8° | 58.7° |
| C8 | C7 | C6 | H8 | 64.5° | 178.6° |
| C8 | C7 | H12 | H13 | 119.4° | 120.1° |
| C7 | C8 | H14 | H15 | 122.0° | 120.3° |
| N5 | C9 | C5 | H16 | 119.3° | 119.8° |
| N5 | C9 | C5 | H17 | 119.2° | 119.8° |
| C9 | N5 | C10 | C11 | 15.3° | 180.0° |
| C9 | N5 | C10 | O | 164.4° | 0.0° |
| N5 | C9 | C5 | C6 | 59.9° | 54.6° |
| N5 | C9 | C5 | N2 | 179.5° | 174.5° |
| N5 | C9 | C5 | H4 | 59.7° | 65.4° |
| C9 | N5 | C8 | H14 | 175.1° | 66.1° |
| C9 | N5 | C8 | H15 | 53.7° | 173.4° |
| N5 | C9 | H16 | H17 | 122.2° | 120.4° |
| C5 | C9 | N5 | C10 | 112.1° | 126.4° |
| C9 | C5 | C6 | C7 | 57.5° | 61.4° |
| C9 | C5 | C6 | N2 | 119.9° | 119.9° |
| C9 | C5 | C6 | H4 | 119.6° | 120.0° |
| C9 | C5 | N2 | H4 | 120.5° | 120.1° |
| C9 | C5 | N2 | C1 | 115.1° | 120.1° |
| C9 | C5 | C6 | H7 | 177.6° | 58.7° |
| C9 | C5 | C6 | H8 | 62.7° | 178.6° |
| C5 | C9 | H16 | H17 | 122.2° | 120.3° |
| C4 | C2 | C1 | N2 | 0.0° | 0.2° |
| C4 | C2 | C1 | C3 | 180.0° | 179.9° |
| C4 | C2 | C3 | N4 | 0.0° | 0.0° |
| C4 | C2 | C1 | N1 | 180.0° | 180.0° |
| C4 | C2 | C3 | N | 180.0° | 180.0° |
| C12 | C11 | C10 | N5 | 150.2° | 180.0° |
| C12 | C11 | C10 | H9 | 120.0° | 120.0° |
| C12 | C11 | C10 | H10 | 120.0° | 120.0° |
| C12 | C11 | C10 | O | 30.1° | 0.0° |
| C11 | C12 | H1 | H2 | 120.0° | 120.1° |
| C11 | C12 | H1 | H3 | 120.0° | 119.9° |
| C11 | C12 | H2 | H3 | 120.0° | 120.0° |
| C12 | C11 | H9 | H10 | 120.1° | 120.0° |
| N5 | C10 | C11 | O | 179.7° | 180.0° |
| N5 | C10 | C11 | H9 | 30.2° | 60.1° |
| N5 | C10 | C11 | H10 | 89.9° | 60.0° |
| C10 | N5 | C8 | H14 | 4.6° | 113.8° |
| C10 | N5 | C8 | H15 | 126.0° | 6.6° |
| C10 | N5 | C9 | H16 | 128.7° | 6.6° |
| C10 | N5 | C9 | H17 | 7.2° | 113.8° |
| C10 | C11 | C12 | H1 | 180.0° | 60.0° |
| C10 | C11 | C12 | H2 | 60.0° | 60.0° |
| C10 | C11 | C12 | H3 | 60.0° | 180.0° |
| C10 | C11 | H9 | H10 | 120.1° | 120.1° |
| O | C10 | C11 | H9 | 150.1° | 120.0° |
| O | C10 | C11 | H10 | 89.9° | 120.0° |
| C7 | C6 | C5 | H7 | 120.2° | 120.1° |
| C7 | C6 | C5 | H8 | 120.2° | 120.0° |
| C7 | C6 | C5 | N2 | 177.4° | 178.7° |
| C7 | C6 | C5 | H4 | 62.2° | 58.6° |
| C7 | C6 | H7 | H8 | 119.5° | 119.9° |
| C6 | C7 | H12 | H13 | 119.4° | 120.0° |
| C6 | C7 | C8 | H14 | 175.0° | 65.1° |
| C6 | C7 | C8 | H15 | 63.7° | 174.4° |
| C6 | C5 | N2 | H4 | 120.1° | 120.1° |
| C6 | C5 | N2 | C1 | 125.5° | 120.1° |
| C5 | C6 | H7 | H8 | 119.4° | 120.0° |
| C5 | C6 | C7 | H12 | 64.5° | 178.6° |
| C5 | C6 | C7 | H13 | 175.9° | 58.6° |
| C6 | C5 | C9 | H16 | 59.4° | 174.5° |
| C6 | C5 | C9 | H17 | 179.1° | 65.2° |
| C5 | N2 | C1 | C2 | 179.9° | 179.8° |
| C5 | N2 | C1 | N1 | 0.1° | 0.1° |
| N2 | C5 | C6 | H7 | 62.5° | 61.2° |
| N2 | C5 | C6 | H8 | 57.2° | 58.7° |
| N2 | C5 | C9 | H16 | 60.2° | 65.6° |
| N2 | C5 | C9 | H17 | 61.3° | 54.8° |
| N2 | C1 | C2 | N1 | 180.0° | 179.7° |
| N2 | C1 | C2 | C3 | 180.0° | 179.7° |
| N2 | C1 | N1 | C | 180.0° | 179.9° |
| C1 | N2 | C5 | H4 | 5.3° | 0.0° |
| C1 | C2 | C3 | N4 | 180.0° | 180.0° |
| C1 | C2 | C3 | N | 0.0° | 0.0° |
| C2 | C1 | N1 | C | 0.0° | 0.3° |
| C2 | C3 | N4 | N | 179.9° | 180.0° |
| C3 | C2 | C1 | N1 | 0.0° | 0.0° |
| C2 | C3 | N | C | 0.1° | 0.3° |
| C2 | C3 | N4 | H5 | 179.9° | 180.0° |
| C2 | C3 | N4 | H6 | 59.9° | 0.0° |
| N4 | C3 | N | C | 180.0° | 179.7° |
| C3 | N4 | H5 | H6 | 120.0° | 180.0° |
| C1 | N1 | C | N | 0.0° | 0.6° |
| C1 | N1 | C | H11 | 180.0° | 180.0° |
| C3 | N | C | N1 | 0.0° | 0.6° |
| N | C3 | N4 | H5 | 0.0° | 0.0° |
| N | C3 | N4 | H6 | 120.0° | 180.0° |
| C3 | N | C | H11 | 180.0° | 180.0° |
| N1 | C | N | H11 | 180.0° | 179.4° |
| H1 | C12 | H2 | H3 | 119.9° | 119.9° |
| H1 | C12 | C11 | H9 | 60.0° | 59.9° |
| H1 | C12 | C11 | H10 | 60.0° | 180.0° |
| H2 | C12 | C11 | H9 | 60.0° | 180.0° |
| H2 | C12 | C11 | H10 | 180.0° | 60.0° |
| H3 | C12 | C11 | H9 | 180.0° | 60.0° |
| H3 | C12 | C11 | H10 | 59.9° | 60.1° |
| H4 | C5 | C6 | H7 | 58.0° | 178.7° |
| H4 | C5 | C6 | H8 | 177.6° | 61.4° |
| H4 | C5 | C9 | H16 | 179.0° | 54.4° |
| H4 | C5 | C9 | H17 | 59.5° | 174.8° |
| H7 | C6 | C7 | H12 | 55.7° | 61.3° |
| H7 | C6 | C7 | H13 | 63.9° | 178.7° |
| H8 | C6 | C7 | H12 | 175.3° | 58.6° |
| H8 | C6 | C7 | H13 | 55.7° | 61.4° |
| H12 | C7 | C8 | H14 | 54.8° | 54.9° |
| H12 | C7 | C8 | H15 | 176.2° | 65.6° |
| H13 | C7 | C8 | H14 | 64.8° | 174.9° |
| H13 | C7 | C8 | H15 | 56.5° | 54.5° |
