JRT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C3 | doub | 1.30Å | 1.31Å | Aromatic |
| N2 | C4 | sing | 1.36Å | 1.39Å | Aromatic |
| C3 | N1 | sing | 1.36Å | 1.36Å | Aromatic |
| C4 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.37Å | 1.38Å | Aromatic |
| N1 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | C2 | sing | 1.47Å | 1.45Å | |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.52Å | |
| C6 | C7 | sing | 1.38Å | 1.37Å | Aromatic |
| C1 | N3 | sing | 1.35Å | 1.34Å | |
| C1 | O1 | doub | 1.21Å | 1.23Å | |
| N3 | C10 | sing | 1.47Å | 1.46Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| N3 | H8 | sing | 0.97Å | 1.00Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | N2 | C4 | 105.4° | 109.6° |
| N2 | C3 | N1 | 113.1° | 110.1° |
| N2 | C3 | H3 | 123.4° | 125.0° |
| N2 | C4 | C9 | 131.0° | 133.6° |
| N2 | C4 | C5 | 109.1° | 107.0° |
| C3 | N1 | C5 | 106.4° | 107.3° |
| C3 | N1 | C2 | 128.1° | 126.4° |
| N1 | C3 | H3 | 123.4° | 124.9° |
| C9 | C4 | C5 | 119.8° | 119.4° |
| C4 | C9 | C8 | 118.2° | 119.9° |
| C4 | C9 | H7 | 120.9° | 120.0° |
| C4 | C5 | N1 | 105.9° | 106.0° |
| C4 | C5 | C6 | 122.1° | 119.9° |
| C9 | C8 | C7 | 121.2° | 120.7° |
| C9 | C8 | H6 | 119.4° | 119.7° |
| C8 | C9 | H7 | 120.9° | 120.1° |
| C5 | N1 | C2 | 125.5° | 126.3° |
| N1 | C5 | C6 | 132.0° | 134.1° |
| N1 | C2 | C1 | 112.7° | 109.4° |
| N1 | C2 | H2 | 108.7° | 109.5° |
| N1 | C2 | H1 | 108.7° | 109.5° |
| C5 | C6 | C7 | 117.4° | 119.7° |
| C5 | C6 | H4 | 121.3° | 120.2° |
| C8 | C7 | C6 | 121.3° | 120.4° |
| C8 | C7 | H5 | 119.3° | 119.8° |
| C7 | C8 | H6 | 119.4° | 119.6° |
| C2 | C1 | N3 | 114.6° | 120.0° |
| C2 | C1 | O1 | 121.8° | 120.0° |
| C1 | C2 | H2 | 108.6° | 109.5° |
| C1 | C2 | H1 | 108.6° | 109.5° |
| C7 | C6 | H4 | 121.3° | 120.1° |
| C6 | C7 | H5 | 119.4° | 119.8° |
| N3 | C1 | O1 | 123.5° | 120.0° |
| C1 | N3 | C10 | 127.2° | 120.0° |
| C1 | N3 | H8 | 116.4° | 120.0° |
| N3 | C10 | C11 | 115.2° | 109.5° |
| C10 | N3 | H8 | 116.4° | 120.0° |
| N3 | C10 | H9 | 108.0° | 109.4° |
| N3 | C10 | H10 | 108.1° | 109.5° |
| C10 | C11 | C12 | 113.8° | 109.5° |
| C11 | C10 | H9 | 108.0° | 109.5° |
| C11 | C10 | H10 | 108.0° | 109.5° |
| C10 | C11 | H11 | 108.4° | 109.5° |
| C10 | C11 | H12 | 108.4° | 109.5° |
| C16 | C17 | C12 | 120.5° | 120.0° |
| C17 | C16 | C15 | 120.1° | 120.0° |
| C16 | C17 | H17 | 119.7° | 120.0° |
| C17 | C16 | H16 | 120.0° | 120.0° |
| C17 | C12 | C11 | 120.4° | 120.0° |
| C17 | C12 | C13 | 118.8° | 120.0° |
| C12 | C17 | H17 | 119.7° | 120.0° |
| C16 | C15 | C14 | 120.0° | 120.0° |
| C16 | C15 | H15 | 120.0° | 120.0° |
| C15 | C16 | H16 | 119.9° | 120.0° |
| C11 | C12 | C13 | 120.8° | 120.1° |
| C12 | C11 | H11 | 108.4° | 109.5° |
| C12 | C11 | H12 | 108.4° | 109.4° |
| C12 | C13 | C14 | 120.4° | 120.1° |
| C12 | C13 | H13 | 119.8° | 120.0° |
| C15 | C14 | C13 | 120.1° | 120.0° |
| C14 | C15 | H15 | 120.0° | 120.0° |
| C15 | C14 | H14 | 119.9° | 120.0° |
| C14 | C13 | H13 | 119.8° | 120.0° |
| C13 | C14 | H14 | 119.9° | 120.0° |
| H9 | C10 | H10 | 109.5° | 109.5° |
| H2 | C2 | H1 | 109.5° | 109.5° |
| H11 | C11 | H12 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C3 | N1 | H3 | 180.0° | 180.0° |
| C3 | N2 | C4 | C9 | 180.0° | 180.0° |
| C3 | N2 | C4 | C5 | 0.2° | 0.5° |
| N2 | C3 | N1 | C5 | 0.1° | 0.0° |
| N2 | C3 | N1 | C2 | 179.7° | 179.7° |
| C4 | N2 | C3 | N1 | 0.1° | 0.3° |
| N2 | C4 | C9 | C5 | 179.8° | 179.5° |
| N2 | C4 | C9 | C8 | 180.0° | 179.5° |
| N2 | C4 | C5 | N1 | 0.2° | 0.4° |
| N2 | C4 | C5 | C6 | 179.9° | 179.6° |
| C4 | N2 | C3 | H3 | 179.9° | 179.7° |
| N2 | C4 | C9 | H7 | 0.1° | 0.5° |
| C3 | N1 | C5 | C4 | 0.2° | 0.2° |
| C3 | N1 | C5 | C2 | 179.7° | 179.8° |
| C3 | N1 | C5 | C6 | 179.8° | 179.8° |
| C3 | N1 | C2 | C1 | 94.1° | 94.7° |
| C3 | N1 | C2 | H2 | 26.4° | 25.3° |
| C3 | N1 | C2 | H1 | 145.4° | 145.3° |
| C4 | C9 | C8 | H7 | 180.0° | 180.0° |
| C9 | C4 | C5 | N1 | 179.9° | 180.0° |
| C9 | C4 | C5 | C6 | 0.3° | 0.0° |
| C4 | C9 | C8 | C7 | 0.1° | 0.0° |
| C4 | C9 | C8 | H6 | 180.0° | 180.0° |
| C5 | C4 | C9 | C8 | 0.3° | 0.0° |
| C4 | C5 | N1 | C6 | 179.6° | 180.0° |
| C4 | C5 | N1 | C2 | 179.9° | 180.0° |
| C4 | C5 | C6 | C7 | 0.0° | 0.0° |
| C4 | C5 | C6 | H4 | 180.0° | 180.0° |
| C5 | C4 | C9 | H7 | 179.7° | 180.0° |
| C9 | C8 | C7 | H6 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 0.2° | 0.0° |
| C9 | C8 | C7 | H5 | 179.8° | 180.0° |
| C5 | N1 | C2 | C1 | 86.3° | 85.0° |
| N1 | C5 | C6 | C7 | 179.6° | 180.0° |
| N1 | C5 | C6 | H4 | 0.4° | 0.1° |
| C5 | N1 | C2 | H2 | 153.2° | 155.0° |
| C5 | N1 | C2 | H1 | 34.2° | 35.0° |
| C5 | N1 | C3 | H3 | 179.9° | 180.0° |
| C2 | N1 | C5 | C6 | 0.5° | 0.0° |
| N1 | C2 | C1 | H2 | 120.5° | 120.0° |
| N1 | C2 | C1 | H1 | 120.5° | 120.0° |
| N1 | C2 | C1 | N3 | 178.2° | 180.0° |
| N1 | C2 | C1 | O1 | 5.3° | 0.0° |
| N1 | C2 | H2 | H1 | 118.6° | 120.1° |
| C2 | N1 | C3 | H3 | 0.3° | 0.2° |
| C5 | C6 | C7 | C8 | 0.2° | 0.0° |
| C5 | C6 | C7 | H4 | 180.0° | 179.9° |
| C5 | C6 | C7 | H5 | 179.8° | 180.0° |
| C8 | C7 | C6 | H5 | 180.0° | 180.0° |
| C8 | C7 | C6 | H4 | 179.8° | 179.9° |
| C7 | C8 | C9 | H7 | 179.9° | 180.0° |
| C2 | C1 | N3 | O1 | 176.4° | 180.0° |
| C2 | C1 | N3 | C10 | 86.6° | 180.0° |
| C2 | C1 | N3 | H8 | 93.5° | 0.0° |
| C1 | C2 | H2 | H1 | 118.5° | 120.0° |
| C6 | C7 | C8 | H6 | 179.8° | 180.0° |
| C1 | N3 | C10 | H8 | 180.0° | 179.9° |
| C1 | N3 | C10 | C11 | 74.0° | 180.0° |
| C1 | N3 | C10 | H9 | 165.2° | 60.0° |
| C1 | N3 | C10 | H10 | 46.9° | 60.0° |
| N3 | C1 | C2 | H2 | 61.3° | 60.0° |
| N3 | C1 | C2 | H1 | 57.7° | 60.0° |
| O1 | C1 | N3 | C10 | 97.1° | 0.0° |
| O1 | C1 | N3 | H8 | 82.9° | 179.9° |
| O1 | C1 | C2 | H2 | 115.2° | 120.0° |
| O1 | C1 | C2 | H1 | 125.8° | 120.0° |
| N3 | C10 | C11 | H9 | 120.8° | 120.0° |
| N3 | C10 | C11 | H10 | 120.9° | 120.0° |
| N3 | C10 | C11 | C12 | 63.9° | 180.0° |
| N3 | C10 | H9 | H10 | 117.4° | 120.0° |
| N3 | C10 | C11 | H11 | 56.8° | 60.0° |
| N3 | C10 | C11 | H12 | 175.4° | 60.0° |
| C10 | C11 | C12 | C17 | 69.4° | 90.0° |
| C10 | C11 | C12 | H11 | 120.6° | 120.1° |
| C10 | C11 | C12 | H12 | 120.7° | 120.0° |
| C10 | C11 | C12 | C13 | 111.5° | 90.0° |
| C11 | C10 | N3 | H8 | 106.0° | 0.1° |
| C11 | C10 | H9 | H10 | 117.4° | 120.0° |
| C10 | C11 | H11 | H12 | 118.0° | 120.0° |
| C16 | C17 | C12 | H17 | 180.0° | 179.2° |
| C17 | C16 | C15 | H16 | 180.0° | 179.3° |
| C16 | C17 | C12 | C11 | 180.0° | 179.5° |
| C16 | C17 | C12 | C13 | 0.9° | 0.5° |
| C17 | C16 | C15 | C14 | 0.1° | 0.5° |
| C17 | C16 | C15 | H15 | 179.9° | 179.5° |
| C12 | C17 | C16 | C15 | 0.7° | 0.7° |
| C17 | C12 | C11 | C13 | 179.1° | 180.0° |
| C17 | C12 | C13 | C14 | 0.6° | 0.1° |
| C17 | C12 | C13 | H13 | 179.5° | 179.7° |
| C17 | C12 | C11 | H11 | 170.0° | 30.0° |
| C17 | C12 | C11 | H12 | 51.3° | 150.0° |
| C12 | C17 | C16 | H16 | 179.3° | 180.0° |
| C16 | C15 | C14 | H15 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 0.2° | 0.0° |
| C15 | C16 | C17 | H17 | 179.3° | 180.0° |
| C16 | C15 | C14 | H14 | 179.8° | 179.9° |
| C11 | C12 | C13 | C14 | 179.7° | 179.9° |
| C12 | C11 | C10 | H9 | 175.3° | 60.0° |
| C12 | C11 | C10 | H10 | 57.0° | 60.0° |
| C11 | C12 | C13 | H13 | 0.4° | 0.3° |
| C11 | C12 | C17 | H17 | 0.0° | 0.2° |
| C12 | C11 | H11 | H12 | 118.0° | 119.9° |
| C12 | C13 | C14 | C15 | 0.0° | 0.2° |
| C12 | C13 | C14 | H13 | 180.0° | 179.8° |
| C13 | C12 | C17 | H17 | 179.1° | 179.8° |
| C13 | C12 | C11 | H11 | 9.1° | 150.0° |
| C13 | C12 | C11 | H12 | 127.8° | 30.0° |
| C12 | C13 | C14 | H14 | 180.0° | 179.7° |
| C15 | C14 | C13 | H14 | 180.0° | 179.9° |
| C15 | C14 | C13 | H13 | 180.0° | 180.0° |
| C14 | C15 | C16 | H16 | 179.9° | 179.8° |
| C13 | C14 | C15 | H15 | 179.8° | 179.9° |
| H8 | N3 | C10 | H9 | 14.8° | 120.1° |
| H8 | N3 | C10 | H10 | 133.1° | 120.0° |
| H4 | C6 | C7 | H5 | 0.2° | 0.1° |
| H5 | C7 | C8 | H6 | 0.2° | 0.0° |
| H6 | C8 | C9 | H7 | 0.1° | 0.0° |
| H9 | C10 | C11 | H11 | 64.1° | 180.0° |
| H9 | C10 | C11 | H12 | 54.6° | 60.0° |
| H10 | C10 | C11 | H11 | 177.6° | 60.0° |
| H10 | C10 | C11 | H12 | 63.7° | 180.0° |
| H13 | C13 | C14 | H14 | 0.0° | 0.1° |
| H15 | C15 | C14 | H14 | 0.2° | 0.0° |
| H15 | C15 | C16 | H16 | 0.1° | 0.2° |
| H17 | C17 | C16 | H16 | 0.7° | 0.8° |
