IJA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | N3 | sing | 1.36Å | 1.44Å | Aromatic |
| C1 | C4 | sing | 1.47Å | 1.47Å | |
| C2 | C6 | sing | 1.48Å | 1.48Å | |
| C2 | C7 | sing | 1.41Å | 1.44Å | Aromatic |
| N3 | N5 | sing | 1.40Å | 1.34Å | Aromatic |
| N3 | C10 | sing | 1.46Å | 1.44Å | |
| C4 | O8 | doub | 1.22Å | 1.22Å | |
| C4 | N9 | sing | 1.35Å | 1.37Å | |
| N5 | C7 | doub | 1.31Å | 1.40Å | Aromatic |
| C6 | O26 | doub | 1.22Å | 1.29Å | |
| C6 | N27 | sing | 1.35Å | 1.35Å | |
| N9 | C17 | sing | 1.39Å | 1.39Å | |
| C11 | N12 | sing | 1.34Å | 1.37Å | Aromatic |
| C11 | N13 | doub | 1.33Å | 1.39Å | Aromatic |
| C11 | N14 | sing | 1.37Å | 1.47Å | Aromatic |
| N12 | C17 | doub | 1.32Å | 1.32Å | Aromatic |
| N13 | C15 | sing | 1.34Å | 1.40Å | Aromatic |
| N14 | C16 | sing | 1.37Å | 1.42Å | Aromatic |
| N14 | C19 | sing | 1.37Å | 1.35Å | Aromatic |
| C15 | C16 | doub | 1.36Å | 1.42Å | Aromatic |
| C15 | C20 | sing | 1.48Å | 1.45Å | |
| C17 | C18 | sing | 1.41Å | 1.49Å | Aromatic |
| C18 | C19 | doub | 1.35Å | 1.40Å | Aromatic |
| C20 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | C24 | sing | 1.38Å | 1.41Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C23 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| N27 | C28 | sing | 1.46Å | 1.47Å | |
| C28 | C30 | sing | 1.51Å | 1.47Å | |
| C29 | C31 | doub | 1.35Å | 1.43Å | Aromatic |
| C29 | N32 | sing | 1.35Å | 1.36Å | Aromatic |
| C30 | C31 | sing | 1.40Å | 1.44Å | Aromatic |
| C30 | N33 | doub | 1.31Å | 1.39Å | Aromatic |
| N32 | N33 | sing | 1.40Å | 1.32Å | Aromatic |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C16 | H4 | sing | 1.08Å | 1.08Å | |
| C18 | H5 | sing | 1.08Å | 1.08Å | |
| C19 | H6 | sing | 1.08Å | 1.08Å | |
| C21 | H7 | sing | 1.08Å | 1.08Å | |
| C22 | H8 | sing | 1.08Å | 1.08Å | |
| C23 | H9 | sing | 1.08Å | 1.08Å | |
| C24 | H10 | sing | 1.08Å | 1.08Å | |
| C25 | H11 | sing | 1.08Å | 1.08Å | |
| C28 | H12 | sing | 1.09Å | 1.10Å | |
| C28 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.08Å | 1.08Å | |
| N9 | H15 | sing | 0.97Å | 1.00Å | |
| N27 | H16 | sing | 0.97Å | 1.00Å | |
| C29 | H17 | sing | 1.08Å | 1.08Å | |
| C31 | H18 | sing | 1.08Å | 1.08Å | |
| N32 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N3 | 106.7° | 107.0° |
| C2 | C1 | C4 | 130.0° | 126.5° |
| C1 | C2 | C6 | 127.5° | 126.4° |
| C1 | C2 | C7 | 105.1° | 107.2° |
| N3 | C1 | C4 | 123.3° | 126.5° |
| C1 | N3 | N5 | 111.4° | 108.1° |
| C1 | N3 | C10 | 126.2° | 125.9° |
| C1 | C4 | O8 | 118.1° | 120.0° |
| C1 | C4 | N9 | 121.7° | 120.0° |
| C6 | C2 | C7 | 127.2° | 126.4° |
| C2 | C6 | O26 | 125.7° | 120.0° |
| C2 | C6 | N27 | 109.9° | 120.1° |
| C2 | C7 | N5 | 110.2° | 108.5° |
| C2 | C7 | H14 | 124.9° | 125.7° |
| N5 | N3 | C10 | 122.4° | 126.0° |
| N3 | N5 | C7 | 106.4° | 109.2° |
| N3 | C10 | H1 | 109.5° | 109.5° |
| N3 | C10 | H2 | 109.5° | 109.4° |
| N3 | C10 | H3 | 109.5° | 109.5° |
| O8 | C4 | N9 | 120.0° | 120.0° |
| C4 | N9 | C17 | 124.7° | 120.0° |
| C4 | N9 | H15 | 117.6° | 120.0° |
| N5 | C7 | H14 | 124.9° | 125.8° |
| O26 | C6 | N27 | 124.3° | 120.0° |
| C6 | N27 | C28 | 118.7° | 120.1° |
| C6 | N27 | H16 | 120.7° | 119.9° |
| N9 | C17 | N12 | 116.0° | 119.9° |
| N9 | C17 | C18 | 120.1° | 119.9° |
| C17 | N9 | H15 | 117.7° | 120.0° |
| N12 | C11 | N13 | 127.9° | 131.7° |
| N12 | C11 | N14 | 122.7° | 120.2° |
| C11 | N12 | C17 | 117.7° | 120.9° |
| N13 | C11 | N14 | 109.4° | 108.1° |
| C11 | N13 | C15 | 105.2° | 109.2° |
| C11 | N14 | C16 | 106.8° | 107.4° |
| C11 | N14 | C19 | 117.7° | 120.2° |
| N12 | C17 | C18 | 123.5° | 120.2° |
| N13 | C15 | C16 | 112.4° | 108.3° |
| N13 | C15 | C20 | 120.7° | 125.8° |
| C16 | N14 | C19 | 135.5° | 132.4° |
| N14 | C16 | C15 | 105.5° | 107.0° |
| N14 | C16 | H4 | 127.3° | 126.5° |
| N14 | C19 | C18 | 122.1° | 119.2° |
| N14 | C19 | H6 | 118.9° | 120.4° |
| C16 | C15 | C20 | 126.8° | 125.8° |
| C15 | C16 | H4 | 127.3° | 126.5° |
| C15 | C20 | C21 | 118.9° | 120.1° |
| C15 | C20 | C22 | 120.1° | 120.2° |
| C17 | C18 | C19 | 115.8° | 119.3° |
| C17 | C18 | H5 | 122.1° | 120.4° |
| C19 | C18 | H5 | 122.1° | 120.4° |
| C18 | C19 | H6 | 119.0° | 120.4° |
| C21 | C20 | C22 | 120.8° | 119.7° |
| C20 | C21 | C24 | 112.8° | 119.8° |
| C20 | C21 | H7 | 123.6° | 120.0° |
| C20 | C22 | C23 | 125.2° | 119.9° |
| C20 | C22 | H8 | 117.4° | 120.1° |
| C21 | C24 | C25 | 126.3° | 120.1° |
| C24 | C21 | H7 | 123.6° | 120.1° |
| C21 | C24 | H10 | 116.8° | 119.9° |
| C22 | C23 | C25 | 114.7° | 120.1° |
| C23 | C22 | H8 | 117.4° | 120.0° |
| C22 | C23 | H9 | 122.7° | 119.9° |
| C23 | C25 | C24 | 119.8° | 120.2° |
| C25 | C23 | H9 | 122.7° | 119.9° |
| C23 | C25 | H11 | 120.1° | 119.9° |
| C25 | C24 | H10 | 116.8° | 120.0° |
| C24 | C25 | H11 | 120.1° | 119.8° |
| N27 | C28 | C30 | 110.3° | 109.5° |
| N27 | C28 | H12 | 109.3° | 109.5° |
| N27 | C28 | H13 | 109.2° | 109.5° |
| C28 | N27 | H16 | 120.7° | 120.0° |
| C28 | C30 | C31 | 128.7° | 125.9° |
| C28 | C30 | N33 | 123.8° | 125.9° |
| C30 | C28 | H12 | 109.3° | 109.4° |
| C30 | C28 | H13 | 109.3° | 109.5° |
| C31 | C29 | N32 | 109.9° | 107.7° |
| C29 | C31 | C30 | 103.1° | 108.0° |
| C31 | C29 | H17 | 125.0° | 126.1° |
| C29 | C31 | H18 | 128.4° | 126.1° |
| C29 | N32 | N33 | 108.9° | 108.0° |
| N32 | C29 | H17 | 125.0° | 126.2° |
| C29 | N32 | H19 | 125.6° | 126.0° |
| C31 | C30 | N33 | 107.4° | 108.2° |
| C30 | C31 | H18 | 128.4° | 126.0° |
| C30 | N33 | N32 | 110.6° | 108.2° |
| N33 | N32 | H19 | 125.6° | 126.1° |
| H1 | C10 | H2 | 109.5° | 109.4° |
| H1 | C10 | H3 | 109.4° | 109.5° |
| H2 | C10 | H3 | 109.5° | 109.5° |
| H12 | C28 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N3 | C4 | 178.4° | 179.7° |
| C1 | C2 | C6 | C7 | 174.5° | 179.9° |
| C2 | C1 | N3 | N5 | 2.2° | 0.0° |
| C2 | C1 | N3 | C10 | 179.6° | 180.0° |
| C2 | C1 | C4 | O8 | 178.8° | 80.1° |
| C2 | C1 | C4 | N9 | 5.3° | 99.9° |
| C1 | C2 | C7 | N5 | 3.9° | 0.1° |
| C1 | C2 | C6 | O26 | 16.1° | 0.0° |
| C1 | C2 | C6 | N27 | 160.0° | 179.9° |
| C1 | C2 | C7 | H14 | 176.1° | 180.0° |
| N3 | C1 | C2 | C6 | 171.9° | 180.0° |
| N3 | C1 | C2 | C7 | 3.6° | 0.1° |
| C1 | N3 | N5 | C10 | 177.5° | 180.0° |
| N3 | C1 | C4 | O8 | 3.1° | 99.6° |
| N3 | C1 | C4 | N9 | 172.7° | 80.4° |
| C1 | N3 | N5 | C7 | 0.2° | 0.0° |
| C1 | N3 | C10 | H1 | 177.2° | 85.0° |
| C1 | N3 | C10 | H2 | 57.1° | 155.1° |
| C1 | N3 | C10 | H3 | 62.9° | 35.0° |
| C4 | C1 | C2 | C6 | 6.4° | 0.3° |
| C4 | C1 | C2 | C7 | 178.1° | 179.8° |
| C4 | C1 | N3 | N5 | 179.3° | 179.7° |
| C4 | C1 | N3 | C10 | 1.9° | 0.3° |
| C1 | C4 | O8 | N9 | 176.0° | 180.0° |
| C1 | C4 | N9 | C17 | 173.4° | 174.9° |
| C1 | C4 | N9 | H15 | 6.6° | 5.1° |
| C6 | C2 | C7 | N5 | 171.5° | 180.0° |
| C2 | C6 | O26 | N27 | 175.6° | 179.9° |
| C2 | C6 | N27 | C28 | 169.8° | 180.0° |
| C6 | C2 | C7 | H14 | 8.5° | 0.1° |
| C2 | C6 | N27 | H16 | 10.2° | 0.1° |
| C2 | C7 | N5 | N3 | 2.6° | 0.0° |
| C2 | C7 | N5 | H14 | 180.0° | 179.9° |
| C7 | C2 | C6 | O26 | 158.4° | 179.9° |
| C7 | C2 | C6 | N27 | 25.5° | 0.0° |
| N5 | N3 | C10 | H1 | 0.0° | 95.0° |
| N5 | N3 | C10 | H2 | 120.0° | 24.9° |
| N5 | N3 | C10 | H3 | 120.0° | 145.0° |
| N3 | N5 | C7 | H14 | 177.4° | 180.0° |
| C10 | N3 | N5 | C7 | 177.3° | 180.0° |
| N3 | C10 | H1 | H2 | 120.0° | 120.0° |
| N3 | C10 | H1 | H3 | 120.0° | 120.0° |
| N3 | C10 | H2 | H3 | 120.0° | 120.0° |
| O8 | C4 | N9 | C17 | 2.4° | 5.1° |
| O8 | C4 | N9 | H15 | 177.6° | 174.9° |
| C4 | N9 | C17 | H15 | 180.0° | 180.0° |
| C4 | N9 | C17 | N12 | 149.4° | 0.6° |
| C4 | N9 | C17 | C18 | 36.9° | 180.0° |
| O26 | C6 | N27 | C28 | 6.4° | 0.1° |
| O26 | C6 | N27 | H16 | 173.6° | 180.0° |
| C6 | N27 | C28 | H16 | 180.0° | 179.9° |
| C6 | N27 | C28 | C30 | 126.0° | 180.0° |
| C6 | N27 | C28 | H12 | 5.9° | 60.1° |
| C6 | N27 | C28 | H13 | 113.9° | 60.0° |
| N9 | C17 | N12 | C11 | 178.8° | 179.3° |
| N9 | C17 | N12 | C18 | 173.5° | 179.4° |
| N9 | C17 | C18 | C19 | 177.7° | 180.0° |
| N9 | C17 | C18 | H5 | 2.3° | 0.1° |
| N12 | C11 | N13 | N14 | 179.6° | 179.7° |
| N12 | C11 | N13 | C15 | 171.6° | 180.0° |
| N12 | C11 | N14 | C16 | 174.7° | 180.0° |
| N12 | C11 | N14 | C19 | 6.2° | 0.0° |
| C11 | N12 | C17 | C18 | 5.3° | 0.0° |
| N13 | C11 | N12 | C17 | 179.5° | 180.0° |
| N13 | C11 | N14 | C16 | 4.9° | 0.3° |
| N13 | C11 | N14 | C19 | 174.2° | 179.8° |
| C11 | N13 | C15 | C16 | 8.5° | 0.2° |
| C11 | N13 | C15 | C20 | 167.6° | 179.9° |
| N14 | C11 | N12 | C17 | 0.0° | 0.3° |
| N14 | C11 | N13 | C15 | 8.0° | 0.3° |
| C11 | N14 | C16 | C19 | 178.9° | 180.0° |
| C11 | N14 | C16 | C15 | 0.4° | 0.1° |
| C11 | N14 | C19 | C18 | 7.0° | 0.6° |
| C11 | N14 | C16 | H4 | 179.7° | 179.9° |
| C11 | N14 | C19 | H6 | 173.0° | 179.7° |
| N12 | C17 | C18 | C19 | 4.4° | 0.6° |
| N12 | C17 | C18 | H5 | 175.6° | 179.3° |
| N12 | C17 | N9 | H15 | 30.6° | 179.4° |
| N13 | C15 | C16 | N14 | 5.5° | 0.1° |
| N13 | C15 | C16 | C20 | 175.8° | 179.9° |
| N13 | C15 | C20 | C21 | 170.3° | 0.1° |
| N13 | C15 | C20 | C22 | 5.1° | 179.8° |
| N13 | C15 | C16 | H4 | 174.5° | 179.9° |
| N14 | C16 | C15 | H4 | 180.0° | 180.0° |
| N14 | C16 | C15 | C20 | 170.3° | 180.0° |
| C16 | N14 | C19 | C18 | 174.2° | 179.4° |
| C16 | N14 | C19 | H6 | 5.8° | 0.3° |
| C19 | N14 | C16 | C15 | 179.2° | 179.9° |
| N14 | C19 | C18 | C17 | 2.2° | 0.9° |
| N14 | C19 | C18 | H6 | 180.0° | 179.1° |
| C19 | N14 | C16 | H4 | 0.8° | 0.1° |
| N14 | C19 | C18 | H5 | 177.8° | 179.0° |
| C16 | C15 | C20 | C21 | 14.2° | 180.0° |
| C16 | C15 | C20 | C22 | 170.4° | 0.3° |
| C15 | C20 | C21 | C22 | 175.4° | 179.7° |
| C15 | C20 | C21 | C24 | 177.1° | 180.0° |
| C15 | C20 | C22 | C23 | 180.0° | 179.9° |
| C20 | C15 | C16 | H4 | 9.7° | 0.0° |
| C15 | C20 | C21 | H7 | 2.9° | 0.1° |
| C15 | C20 | C22 | H8 | 0.1° | 0.0° |
| C17 | C18 | C19 | H5 | 180.0° | 179.9° |
| C17 | C18 | C19 | H6 | 177.8° | 180.0° |
| C18 | C17 | N9 | H15 | 143.1° | 0.0° |
| C20 | C21 | C24 | H7 | 180.0° | 179.9° |
| C21 | C20 | C22 | C23 | 4.7° | 0.3° |
| C20 | C21 | C24 | C25 | 4.0° | 0.1° |
| C21 | C20 | C22 | H8 | 175.4° | 179.7° |
| C20 | C21 | C24 | H10 | 176.0° | 180.0° |
| C22 | C20 | C21 | C24 | 1.8° | 0.3° |
| C20 | C22 | C23 | H8 | 180.0° | 180.0° |
| C20 | C22 | C23 | C25 | 1.6° | 0.0° |
| C22 | C20 | C21 | H7 | 178.3° | 179.8° |
| C20 | C22 | C23 | H9 | 178.4° | 180.0° |
| C21 | C24 | C25 | C23 | 7.2° | 0.2° |
| C21 | C24 | C25 | H10 | 180.0° | 179.9° |
| C21 | C24 | C25 | H11 | 172.9° | 179.9° |
| C22 | C23 | C25 | H9 | 180.0° | 179.9° |
| C22 | C23 | C25 | C24 | 3.9° | 0.3° |
| C22 | C23 | C25 | H11 | 176.1° | 180.0° |
| C23 | C25 | C24 | H11 | 180.0° | 179.7° |
| C25 | C23 | C22 | H8 | 178.4° | 180.0° |
| C23 | C25 | C24 | H10 | 172.9° | 179.7° |
| C25 | C24 | C21 | H7 | 176.0° | 180.0° |
| C24 | C25 | C23 | H9 | 176.1° | 179.8° |
| N27 | C28 | C30 | H12 | 120.1° | 120.0° |
| N27 | C28 | C30 | H13 | 120.1° | 120.0° |
| N27 | C28 | C30 | C31 | 9.6° | 94.9° |
| N27 | C28 | C30 | N33 | 169.6° | 85.0° |
| N27 | C28 | H12 | H13 | 119.6° | 120.0° |
| C28 | C30 | C31 | C29 | 176.3° | 180.0° |
| C28 | C30 | C31 | N33 | 179.3° | 180.0° |
| C28 | C30 | N33 | N32 | 176.8° | 180.0° |
| C30 | C28 | H12 | H13 | 119.6° | 120.0° |
| C30 | C28 | N27 | H16 | 54.0° | 0.1° |
| C28 | C30 | C31 | H18 | 3.7° | 0.1° |
| C31 | C29 | N32 | H17 | 180.0° | 179.7° |
| C29 | C31 | C30 | H18 | 180.0° | 179.8° |
| C29 | C31 | C30 | N33 | 3.0° | 0.1° |
| C31 | C29 | N32 | N33 | 1.1° | 0.1° |
| C31 | C29 | N32 | H19 | 179.0° | 179.9° |
| N32 | C29 | C31 | C30 | 2.5° | 0.1° |
| C29 | N32 | N33 | C30 | 1.0° | 0.0° |
| C29 | N32 | N33 | H19 | 180.0° | 180.0° |
| N32 | C29 | C31 | H18 | 177.5° | 179.9° |
| C31 | C30 | N33 | N32 | 2.6° | 0.0° |
| C31 | C30 | C28 | H12 | 110.5° | 25.0° |
| C31 | C30 | C28 | H13 | 129.8° | 145.0° |
| C30 | C31 | C29 | H17 | 177.5° | 179.7° |
| N33 | C30 | C28 | H12 | 70.3° | 155.0° |
| N33 | C30 | C28 | H13 | 49.5° | 35.0° |
| N33 | C30 | C31 | H18 | 177.0° | 179.9° |
| C30 | N33 | N32 | H19 | 179.0° | 180.0° |
| N33 | N32 | C29 | H17 | 178.9° | 179.7° |
| H1 | C10 | H2 | H3 | 120.0° | 120.0° |
| H5 | C18 | C19 | H6 | 2.2° | 0.1° |
| H7 | C21 | C24 | H10 | 4.0° | 0.1° |
| H8 | C22 | C23 | H9 | 1.6° | 0.1° |
| H9 | C23 | C25 | H11 | 3.9° | 0.1° |
| H10 | C24 | C25 | H11 | 7.1° | 0.0° |
| H12 | C28 | N27 | H16 | 174.1° | 120.0° |
| H13 | C28 | N27 | H16 | 66.2° | 119.9° |
| H17 | C29 | C31 | H18 | 2.6° | 0.4° |
| H17 | C29 | N32 | H19 | 1.1° | 0.3° |
