IBJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N9 | sing | 1.39Å | 1.40Å | |
| C1 | N6 | sing | 1.36Å | 1.39Å | Aromatic |
| C1 | C4 | doub | 1.36Å | 1.36Å | Aromatic |
| C2 | N7 | doub | 1.33Å | 1.35Å | Aromatic |
| C2 | C10 | sing | 1.40Å | 1.41Å | Aromatic |
| C2 | C8 | sing | 1.48Å | 1.49Å | |
| N3 | N6 | sing | 1.40Å | 1.40Å | Aromatic |
| N3 | C5 | doub | 1.32Å | 1.31Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.43Å | Aromatic |
| C5 | C16 | sing | 1.48Å | 1.48Å | |
| N6 | C24 | sing | 1.46Å | 1.48Å | |
| N7 | C11 | sing | 1.31Å | 1.33Å | Aromatic |
| C8 | O17 | doub | 1.22Å | 1.22Å | |
| C8 | N9 | sing | 1.35Å | 1.35Å | |
| C10 | N13 | sing | 1.39Å | 1.40Å | |
| C10 | C21 | doub | 1.40Å | 1.40Å | Aromatic |
| C11 | C23 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| C12 | C14 | sing | 1.53Å | 1.53Å | |
| C12 | C15 | sing | 1.53Å | 1.54Å | |
| N13 | C22 | sing | 1.40Å | 1.40Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C16 | C31 | doub | 1.39Å | 1.41Å | Aromatic |
| C16 | N18 | sing | 1.33Å | 1.34Å | Aromatic |
| N18 | C29 | doub | 1.32Å | 1.33Å | Aromatic |
| N19 | C25 | doub | 1.32Å | 1.34Å | Aromatic |
| N19 | C26 | sing | 1.32Å | 1.33Å | Aromatic |
| N20 | C27 | doub | 1.32Å | 1.34Å | Aromatic |
| N20 | C25 | sing | 1.32Å | 1.33Å | Aromatic |
| C21 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C22 | C26 | doub | 1.39Å | 1.40Å | Aromatic |
| C22 | C27 | sing | 1.39Å | 1.41Å | Aromatic |
| C24 | C30 | sing | 1.53Å | 1.54Å | |
| O28 | C30 | sing | 1.43Å | 1.44Å | |
| C29 | C32 | sing | 1.38Å | 1.40Å | Aromatic |
| C31 | C33 | sing | 1.38Å | 1.39Å | Aromatic |
| C32 | C33 | doub | 1.39Å | 1.41Å | Aromatic |
| C15 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C21 | H3 | sing | 1.08Å | 1.08Å | |
| C23 | H4 | sing | 1.08Å | 1.08Å | |
| C24 | H5 | sing | 1.09Å | 1.10Å | |
| C24 | H6 | sing | 1.09Å | 1.10Å | |
| C25 | H7 | sing | 1.08Å | 1.08Å | |
| C26 | H8 | sing | 1.08Å | 1.08Å | |
| C27 | H9 | sing | 1.08Å | 1.08Å | |
| C4 | H10 | sing | 1.08Å | 1.08Å | |
| N9 | H11 | sing | 0.97Å | 1.00Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| N13 | H13 | sing | 0.97Å | 1.00Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| O28 | H16 | sing | 0.97Å | 0.95Å | |
| C29 | H17 | sing | 1.08Å | 1.08Å | |
| C30 | H18 | sing | 1.09Å | 1.10Å | |
| C30 | H19 | sing | 1.09Å | 1.10Å | |
| C31 | H20 | sing | 1.08Å | 1.08Å | |
| C32 | H21 | sing | 1.08Å | 1.08Å | |
| C33 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N9 | C1 | N6 | 126.2° | 126.1° |
| N9 | C1 | C4 | 125.9° | 126.1° |
| C1 | N9 | C8 | 131.2° | 120.0° |
| C1 | N9 | H11 | 114.4° | 120.1° |
| N6 | C1 | C4 | 107.8° | 107.7° |
| C1 | N6 | N3 | 107.7° | 108.0° |
| C1 | N6 | C24 | 129.7° | 126.0° |
| C1 | C4 | C5 | 106.8° | 107.8° |
| C1 | C4 | H10 | 126.6° | 126.1° |
| N7 | C2 | C10 | 121.0° | 120.4° |
| N7 | C2 | C8 | 118.6° | 119.8° |
| C2 | N7 | C11 | 121.5° | 121.7° |
| C10 | C2 | C8 | 120.3° | 119.8° |
| C2 | C10 | N13 | 118.4° | 120.6° |
| C2 | C10 | C21 | 118.3° | 118.9° |
| C2 | C8 | O17 | 122.0° | 120.0° |
| C2 | C8 | N9 | 114.1° | 120.0° |
| N6 | N3 | C5 | 108.6° | 108.3° |
| N3 | N6 | C24 | 122.4° | 126.0° |
| N3 | C5 | C4 | 109.1° | 108.1° |
| N3 | C5 | C16 | 123.1° | 125.9° |
| C4 | C5 | C16 | 127.6° | 125.9° |
| C5 | C4 | H10 | 126.6° | 126.1° |
| C5 | C16 | C31 | 117.5° | 119.8° |
| C5 | C16 | N18 | 120.2° | 119.7° |
| N6 | C24 | C30 | 113.7° | 109.5° |
| N6 | C24 | H5 | 108.4° | 109.5° |
| N6 | C24 | H6 | 108.4° | 109.4° |
| N7 | C11 | C23 | 120.6° | 121.1° |
| N7 | C11 | C12 | 121.2° | 119.5° |
| O17 | C8 | N9 | 123.8° | 120.0° |
| C8 | N9 | H11 | 114.4° | 119.9° |
| N13 | C10 | C21 | 123.2° | 120.6° |
| C10 | N13 | C22 | 128.2° | 120.0° |
| C10 | N13 | H13 | 115.9° | 120.1° |
| C10 | C21 | C23 | 119.1° | 118.4° |
| C10 | C21 | H3 | 120.5° | 120.8° |
| C23 | C11 | C12 | 118.2° | 119.5° |
| C11 | C23 | C21 | 119.5° | 119.5° |
| C11 | C23 | H4 | 120.3° | 120.2° |
| C11 | C12 | C14 | 118.1° | 117.5° |
| C11 | C12 | C15 | 119.9° | 117.5° |
| C11 | C12 | H12 | 116.0° | 115.5° |
| C14 | C12 | C15 | 60.0° | 60.0° |
| C12 | C14 | C15 | 60.3° | 60.0° |
| C14 | C12 | H12 | 115.7° | 117.5° |
| C12 | C14 | H14 | 119.9° | 117.5° |
| C12 | C14 | H15 | 119.9° | 117.5° |
| C12 | C15 | C14 | 59.7° | 60.0° |
| C12 | C15 | H1 | 120.1° | 117.5° |
| C12 | C15 | H2 | 120.0° | 117.5° |
| C15 | C12 | H12 | 115.6° | 117.5° |
| N13 | C22 | C26 | 122.0° | 120.9° |
| N13 | C22 | C27 | 120.6° | 120.9° |
| C22 | N13 | H13 | 115.9° | 119.9° |
| C14 | C15 | H1 | 120.1° | 117.5° |
| C14 | C15 | H2 | 120.0° | 117.6° |
| C15 | C14 | H14 | 120.0° | 117.5° |
| C15 | C14 | H15 | 120.0° | 117.5° |
| C31 | C16 | N18 | 122.2° | 120.5° |
| C16 | C31 | C33 | 117.8° | 119.1° |
| C16 | C31 | H20 | 121.1° | 120.4° |
| C16 | N18 | C29 | 121.5° | 121.7° |
| N18 | C29 | C32 | 119.5° | 120.9° |
| N18 | C29 | H17 | 120.3° | 119.6° |
| C25 | N19 | C26 | 121.7° | 120.9° |
| N19 | C25 | N20 | 121.8° | 121.9° |
| N19 | C25 | H7 | 119.1° | 119.0° |
| N19 | C26 | C22 | 119.0° | 119.0° |
| N19 | C26 | H8 | 120.5° | 120.4° |
| C27 | N20 | C25 | 119.7° | 120.9° |
| N20 | C27 | C22 | 120.3° | 119.0° |
| N20 | C27 | H9 | 119.9° | 120.5° |
| N20 | C25 | H7 | 119.1° | 119.0° |
| C23 | C21 | H3 | 120.5° | 120.8° |
| C21 | C23 | H4 | 120.2° | 120.2° |
| C26 | C22 | C27 | 117.4° | 118.2° |
| C22 | C26 | H8 | 120.5° | 120.5° |
| C22 | C27 | H9 | 119.9° | 120.4° |
| C24 | C30 | O28 | 108.9° | 109.5° |
| C30 | C24 | H5 | 108.4° | 109.5° |
| C30 | C24 | H6 | 108.4° | 109.5° |
| C24 | C30 | H18 | 109.6° | 109.5° |
| C24 | C30 | H19 | 109.6° | 109.5° |
| C30 | O28 | H16 | 109.5° | 114.0° |
| O28 | C30 | H18 | 109.6° | 109.4° |
| O28 | C30 | H19 | 109.6° | 109.5° |
| C29 | C32 | C33 | 120.6° | 119.4° |
| C32 | C29 | H17 | 120.2° | 119.6° |
| C29 | C32 | H21 | 119.7° | 120.3° |
| C31 | C33 | C32 | 118.4° | 118.5° |
| C33 | C31 | H20 | 121.1° | 120.5° |
| C31 | C33 | H22 | 120.8° | 120.7° |
| C33 | C32 | H21 | 119.7° | 120.3° |
| C32 | C33 | H22 | 120.8° | 120.8° |
| H1 | C15 | H2 | 109.5° | 115.5° |
| H5 | C24 | H6 | 109.4° | 109.4° |
| H14 | C14 | H15 | 109.5° | 115.5° |
| H18 | C30 | H19 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N9 | C1 | N6 | C4 | 175.9° | 179.7° |
| C1 | N9 | C8 | C2 | 178.5° | 180.0° |
| N9 | C1 | N6 | N3 | 177.5° | 179.8° |
| N9 | C1 | C4 | C5 | 178.5° | 180.0° |
| N9 | C1 | N6 | C24 | 3.2° | 0.1° |
| C1 | N9 | C8 | O17 | 3.7° | 0.0° |
| C1 | N9 | C8 | H11 | 180.0° | 180.0° |
| N9 | C1 | C4 | H10 | 1.6° | 0.0° |
| C1 | N6 | N3 | C24 | 174.9° | 179.7° |
| C1 | N6 | N3 | C5 | 0.1° | 0.5° |
| N6 | C1 | C4 | C5 | 2.5° | 0.3° |
| N6 | C1 | N9 | C8 | 147.1° | 180.0° |
| C1 | N6 | C24 | C30 | 74.2° | 89.9° |
| C1 | N6 | C24 | H5 | 46.4° | 150.0° |
| C1 | N6 | C24 | H6 | 165.2° | 30.1° |
| N6 | C1 | C4 | H10 | 177.5° | 179.6° |
| N6 | C1 | N9 | H11 | 32.9° | 0.0° |
| C4 | C1 | N6 | N3 | 1.6° | 0.5° |
| C1 | C4 | C5 | N3 | 2.6° | 0.0° |
| C1 | C4 | C5 | H10 | 180.0° | 179.9° |
| C1 | C4 | C5 | C16 | 177.6° | 179.7° |
| C4 | C1 | N6 | C24 | 172.7° | 179.8° |
| C4 | C1 | N9 | C8 | 37.7° | 0.3° |
| C4 | C1 | N9 | H11 | 142.3° | 179.7° |
| N7 | C2 | C10 | C8 | 178.9° | 179.9° |
| N7 | C2 | C8 | O17 | 173.5° | 176.4° |
| N7 | C2 | C8 | N9 | 8.7° | 3.6° |
| N7 | C2 | C10 | N13 | 179.9° | 179.9° |
| N7 | C2 | C10 | C21 | 0.6° | 0.2° |
| C2 | N7 | C11 | C23 | 0.0° | 0.3° |
| C2 | N7 | C11 | C12 | 179.8° | 179.9° |
| C10 | C2 | N7 | C11 | 0.0° | 0.1° |
| C10 | C2 | C8 | O17 | 7.6° | 3.8° |
| C10 | C2 | C8 | N9 | 170.2° | 176.2° |
| C2 | C10 | N13 | C21 | 179.5° | 179.7° |
| C2 | C10 | N13 | C22 | 170.8° | 79.0° |
| C2 | C10 | C21 | C23 | 1.3° | 0.3° |
| C2 | C10 | C21 | H3 | 178.7° | 179.8° |
| C2 | C10 | N13 | H13 | 9.3° | 101.0° |
| C8 | C2 | N7 | C11 | 178.9° | 179.9° |
| C2 | C8 | O17 | N9 | 177.6° | 180.0° |
| C8 | C2 | C10 | N13 | 1.2° | 0.1° |
| C8 | C2 | C10 | C21 | 178.3° | 179.6° |
| C2 | C8 | N9 | H11 | 1.5° | 0.0° |
| N6 | N3 | C5 | C4 | 1.6° | 0.3° |
| N6 | N3 | C5 | C16 | 176.8° | 180.0° |
| N3 | N6 | C24 | C30 | 99.4° | 89.8° |
| N3 | N6 | C24 | H5 | 139.9° | 30.3° |
| N3 | N6 | C24 | H6 | 21.2° | 150.2° |
| N3 | C5 | C4 | C16 | 174.9° | 179.7° |
| C5 | N3 | N6 | C24 | 174.9° | 179.8° |
| N3 | C5 | C16 | C31 | 7.2° | 0.0° |
| N3 | C5 | C16 | N18 | 176.4° | 179.7° |
| N3 | C5 | C4 | H10 | 177.4° | 180.0° |
| C4 | C5 | C16 | C31 | 167.0° | 179.7° |
| C4 | C5 | C16 | N18 | 9.4° | 0.7° |
| C5 | C16 | C31 | N18 | 176.3° | 179.7° |
| C5 | C16 | N18 | C29 | 176.4° | 179.7° |
| C5 | C16 | C31 | C33 | 177.6° | 179.7° |
| C16 | C5 | C4 | H10 | 2.5° | 0.4° |
| C5 | C16 | C31 | H20 | 2.4° | 0.3° |
| N6 | C24 | C30 | H5 | 120.6° | 120.1° |
| N6 | C24 | C30 | H6 | 120.6° | 120.0° |
| N6 | C24 | C30 | O28 | 64.1° | 180.0° |
| N6 | C24 | H5 | H6 | 118.1° | 119.9° |
| N6 | C24 | C30 | H18 | 176.0° | 60.0° |
| N6 | C24 | C30 | H19 | 55.8° | 60.0° |
| N7 | C11 | C23 | C12 | 179.8° | 179.8° |
| N7 | C11 | C12 | C14 | 14.0° | 95.2° |
| N7 | C11 | C12 | C15 | 55.6° | 163.8° |
| N7 | C11 | C23 | C21 | 0.7° | 0.2° |
| N7 | C11 | C23 | H4 | 179.3° | 179.7° |
| N7 | C11 | C12 | H12 | 157.9° | 50.5° |
| O17 | C8 | N9 | H11 | 176.3° | 180.0° |
| C10 | N13 | C22 | H13 | 180.0° | 180.0° |
| N13 | C10 | C21 | C23 | 179.3° | 180.0° |
| C10 | N13 | C22 | C26 | 14.6° | 174.1° |
| C10 | N13 | C22 | C27 | 166.4° | 5.6° |
| N13 | C10 | C21 | H3 | 0.7° | 0.1° |
| C10 | C21 | C23 | C11 | 1.3° | 0.0° |
| C21 | C10 | N13 | C22 | 9.8° | 100.7° |
| C10 | C21 | C23 | H3 | 180.0° | 179.9° |
| C10 | C21 | C23 | H4 | 178.7° | 180.0° |
| C21 | C10 | N13 | H13 | 170.2° | 79.3° |
| C23 | C11 | C12 | C14 | 165.8° | 85.0° |
| C23 | C11 | C12 | C15 | 124.6° | 16.4° |
| C11 | C23 | C21 | H4 | 180.0° | 180.0° |
| C11 | C23 | C21 | H3 | 178.7° | 180.0° |
| C23 | C11 | C12 | H12 | 21.9° | 129.3° |
| C11 | C12 | C14 | C15 | 110.1° | 107.5° |
| C11 | C12 | C14 | H12 | 144.0° | 145.0° |
| C11 | C12 | C15 | H12 | 146.6° | 145.0° |
| C12 | C11 | C23 | C21 | 179.1° | 180.0° |
| C11 | C12 | C15 | H1 | 2.2° | 0.0° |
| C11 | C12 | C15 | H2 | 143.5° | 144.9° |
| C12 | C11 | C23 | H4 | 0.9° | 0.1° |
| C11 | C12 | C14 | H14 | 140.4° | 0.0° |
| C11 | C12 | C14 | H15 | 0.5° | 145.0° |
| C14 | C12 | C15 | H12 | 106.2° | 107.5° |
| C12 | C14 | C15 | H14 | 109.5° | 107.5° |
| C12 | C14 | C15 | H15 | 109.5° | 107.5° |
| C14 | C12 | C15 | H1 | 109.4° | 107.5° |
| C14 | C12 | C15 | H2 | 109.4° | 107.5° |
| C12 | C14 | H14 | H15 | 144.5° | 145.7° |
| C12 | C15 | H1 | H2 | 144.9° | 145.6° |
| N13 | C22 | C26 | N19 | 179.0° | 179.8° |
| N13 | C22 | C27 | N20 | 178.7° | 179.7° |
| N13 | C22 | C26 | C27 | 179.1° | 179.7° |
| N13 | C22 | C26 | H8 | 0.9° | 0.3° |
| N13 | C22 | C27 | H9 | 1.3° | 0.2° |
| C14 | C15 | H1 | H2 | 144.9° | 145.7° |
| C15 | C14 | H14 | H15 | 144.6° | 145.7° |
| C31 | C16 | N18 | C29 | 0.2° | 0.1° |
| C16 | C31 | C33 | H20 | 180.0° | 179.9° |
| C16 | C31 | C33 | C32 | 1.4° | 0.1° |
| C16 | C31 | C33 | H22 | 178.6° | 180.0° |
| C16 | N18 | C29 | C32 | 0.7° | 0.1° |
| N18 | C16 | C31 | C33 | 1.3° | 0.0° |
| C16 | N18 | C29 | H17 | 179.3° | 179.9° |
| N18 | C16 | C31 | H20 | 178.7° | 179.9° |
| N18 | C29 | C32 | H17 | 180.0° | 180.0° |
| N18 | C29 | C32 | C33 | 0.5° | 0.0° |
| N18 | C29 | C32 | H21 | 179.5° | 180.0° |
| N19 | C25 | N20 | C27 | 0.9° | 0.0° |
| N19 | C25 | N20 | H7 | 180.0° | 179.9° |
| C25 | N19 | C26 | C22 | 0.1° | 0.1° |
| C25 | N19 | C26 | H8 | 179.9° | 180.0° |
| C26 | N19 | C25 | N20 | 0.6° | 0.1° |
| N19 | C26 | C22 | H8 | 180.0° | 179.9° |
| N19 | C26 | C22 | C27 | 0.0° | 0.0° |
| C26 | N19 | C25 | H7 | 179.4° | 180.0° |
| N20 | C27 | C22 | C26 | 0.4° | 0.0° |
| N20 | C27 | C22 | H9 | 180.0° | 179.9° |
| C27 | N20 | C25 | H7 | 179.1° | 179.9° |
| C25 | N20 | C27 | C22 | 0.8° | 0.0° |
| C25 | N20 | C27 | H9 | 179.2° | 179.9° |
| C26 | C22 | C27 | H9 | 179.6° | 180.0° |
| C26 | C22 | N13 | H13 | 165.5° | 5.9° |
| C27 | C22 | C26 | H8 | 180.0° | 180.0° |
| C27 | C22 | N13 | H13 | 13.6° | 174.4° |
| C24 | C30 | O28 | H18 | 119.9° | 120.1° |
| C24 | C30 | O28 | H19 | 119.9° | 120.0° |
| C30 | C24 | H5 | H6 | 118.1° | 120.0° |
| C24 | C30 | O28 | H16 | 180.0° | 180.0° |
| C24 | C30 | H18 | H19 | 120.3° | 120.0° |
| O28 | C30 | C24 | H5 | 56.5° | 59.9° |
| O28 | C30 | C24 | H6 | 175.3° | 60.0° |
| O28 | C30 | H18 | H19 | 120.3° | 119.9° |
| C29 | C32 | C33 | C31 | 0.6° | 0.1° |
| C29 | C32 | C33 | H21 | 180.0° | 180.0° |
| C29 | C32 | C33 | H22 | 179.4° | 180.0° |
| C31 | C33 | C32 | H22 | 180.0° | 179.9° |
| C31 | C33 | C32 | H21 | 179.5° | 179.9° |
| C33 | C32 | C29 | H17 | 179.5° | 180.0° |
| C32 | C33 | C31 | H20 | 178.6° | 180.0° |
| H1 | C15 | C12 | H12 | 144.4° | 145.0° |
| H1 | C15 | C14 | H14 | 141.0° | 0.0° |
| H1 | C15 | C14 | H15 | 0.1° | 145.0° |
| H2 | C15 | C12 | H12 | 3.2° | 0.1° |
| H2 | C15 | C14 | H14 | 0.2° | 145.0° |
| H2 | C15 | C14 | H15 | 141.1° | 0.0° |
| H3 | C21 | C23 | H4 | 1.3° | 0.1° |
| H5 | C24 | C30 | H18 | 63.4° | 179.9° |
| H5 | C24 | C30 | H19 | 176.5° | 60.1° |
| H6 | C24 | C30 | H18 | 55.4° | 60.0° |
| H6 | C24 | C30 | H19 | 64.8° | 180.0° |
| H12 | C12 | C14 | H14 | 3.6° | 145.0° |
| H12 | C12 | C14 | H15 | 144.5° | 0.0° |
| H16 | O28 | C30 | H18 | 60.1° | 60.0° |
| H16 | O28 | C30 | H19 | 60.1° | 60.0° |
| H17 | C29 | C32 | H21 | 0.5° | 0.0° |
| H20 | C31 | C33 | H22 | 1.4° | 0.1° |
| H21 | C32 | C33 | H22 | 0.6° | 0.0° |
