5R9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C3 | sing | 1.46Å | 1.53Å | |
| C2 | C1 | sing | 1.54Å | 1.53Å | |
| C3 | N4 | sing | 1.48Å | 1.46Å | |
| C1 | N7 | sing | 1.44Å | 1.46Å | |
| C22 | N4 | sing | 1.47Å | 1.46Å | |
| C22 | C23 | sing | 1.51Å | 1.50Å | |
| N4 | C5 | sing | 1.44Å | 1.46Å | |
| C18 | N7 | sing | 1.47Å | 1.46Å | |
| C5 | C6 | sing | 1.54Å | 1.53Å | |
| N7 | C6 | sing | 1.48Å | 1.46Å | |
| C23 | C30 | doub | 1.36Å | 1.38Å | Aromatic |
| C23 | C26 | sing | 1.39Å | 1.39Å | Aromatic |
| C30 | C29 | sing | 1.40Å | 1.38Å | Aromatic |
| C26 | C27 | doub | 1.36Å | 1.38Å | Aromatic |
| C29 | C37 | doub | 1.41Å | 1.38Å | Aromatic |
| C29 | C28 | sing | 1.42Å | 1.39Å | Aromatic |
| C37 | C36 | sing | 1.37Å | 1.38Å | Aromatic |
| C27 | C28 | sing | 1.41Å | 1.39Å | Aromatic |
| C28 | N34 | doub | 1.34Å | 1.34Å | Aromatic |
| C36 | C35 | doub | 1.39Å | 1.38Å | Aromatic |
| N34 | C35 | sing | 1.31Å | 1.33Å | Aromatic |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C22 | H16 | sing | 1.09Å | 1.10Å | |
| C22 | H17 | sing | 1.09Å | 1.10Å | |
| C26 | H18 | sing | 1.08Å | 1.08Å | |
| C27 | H19 | sing | 1.08Å | 1.08Å | |
| C30 | H20 | sing | 1.08Å | 1.08Å | |
| C35 | H21 | sing | 1.08Å | 1.08Å | |
| C36 | H22 | sing | 1.08Å | 1.08Å | |
| C37 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | C1 | 112.8° | 111.9° |
| C2 | C3 | N4 | 113.3° | 112.2° |
| C3 | C2 | H6 | 108.6° | 109.0° |
| C3 | C2 | H7 | 108.6° | 109.0° |
| C2 | C3 | H10 | 108.5° | 108.9° |
| C2 | C3 | H11 | 108.5° | 109.0° |
| C2 | C1 | N7 | 113.3° | 108.7° |
| C1 | C2 | H6 | 108.7° | 109.0° |
| C1 | C2 | H7 | 108.6° | 109.0° |
| C2 | C1 | H8 | 108.5° | 109.6° |
| C2 | C1 | H9 | 108.5° | 109.6° |
| C3 | N4 | C22 | 110.8° | 111.0° |
| C3 | N4 | C5 | 111.6° | 110.0° |
| N4 | C3 | H10 | 108.5° | 108.9° |
| N4 | C3 | H11 | 108.5° | 108.9° |
| C1 | N7 | C18 | 111.2° | 111.0° |
| C1 | N7 | C6 | 111.2° | 114.3° |
| N7 | C1 | H8 | 108.5° | 109.6° |
| N7 | C1 | H9 | 108.5° | 109.6° |
| N4 | C22 | C23 | 111.8° | 109.5° |
| C22 | N4 | C5 | 110.2° | 111.0° |
| N4 | C22 | H16 | 108.9° | 109.5° |
| N4 | C22 | H17 | 108.9° | 109.5° |
| C22 | C23 | C30 | 121.1° | 119.5° |
| C22 | C23 | C26 | 120.1° | 119.5° |
| C23 | C22 | H16 | 108.9° | 109.5° |
| C23 | C22 | H17 | 108.8° | 109.5° |
| N4 | C5 | C6 | 112.4° | 112.6° |
| N4 | C5 | H2 | 108.7° | 108.9° |
| N4 | C5 | H3 | 108.7° | 108.8° |
| C18 | N7 | C6 | 111.2° | 111.0° |
| N7 | C18 | H13 | 109.5° | 109.5° |
| N7 | C18 | H14 | 109.5° | 109.5° |
| N7 | C18 | H15 | 109.5° | 109.5° |
| C5 | C6 | N7 | 112.8° | 112.7° |
| C6 | C5 | H2 | 108.7° | 108.9° |
| C6 | C5 | H3 | 108.7° | 108.8° |
| C5 | C6 | H4 | 108.7° | 108.8° |
| C5 | C6 | H5 | 108.6° | 108.8° |
| N7 | C6 | H4 | 108.6° | 108.8° |
| N7 | C6 | H5 | 108.6° | 108.8° |
| C30 | C23 | C26 | 118.8° | 120.9° |
| C23 | C30 | C29 | 120.9° | 119.6° |
| C23 | C30 | H20 | 119.6° | 120.2° |
| C23 | C26 | C27 | 120.6° | 121.0° |
| C23 | C26 | H18 | 119.7° | 119.5° |
| C30 | C29 | C37 | 119.7° | 121.4° |
| C30 | C29 | C28 | 120.9° | 119.6° |
| C29 | C30 | H20 | 119.6° | 120.2° |
| C26 | C27 | C28 | 120.9° | 119.8° |
| C27 | C26 | H18 | 119.7° | 119.5° |
| C26 | C27 | H19 | 119.6° | 120.1° |
| C37 | C29 | C28 | 119.4° | 119.0° |
| C29 | C37 | C36 | 118.7° | 118.1° |
| C29 | C37 | H23 | 120.7° | 120.9° |
| C29 | C28 | C27 | 118.1° | 119.1° |
| C29 | C28 | N34 | 122.2° | 119.8° |
| C37 | C36 | C35 | 118.4° | 120.0° |
| C37 | C36 | H22 | 120.8° | 120.0° |
| C36 | C37 | H23 | 120.7° | 121.0° |
| C27 | C28 | N34 | 119.7° | 121.1° |
| C28 | C27 | H19 | 119.6° | 120.1° |
| C28 | N34 | C35 | 117.1° | 121.3° |
| C36 | C35 | N34 | 124.1° | 121.7° |
| C36 | C35 | H21 | 117.9° | 119.2° |
| C35 | C36 | H22 | 120.8° | 120.0° |
| N34 | C35 | H21 | 118.0° | 119.1° |
| H2 | C5 | H3 | 109.5° | 108.8° |
| H4 | C6 | H5 | 109.5° | 108.8° |
| H6 | C2 | H7 | 109.5° | 108.9° |
| H8 | C1 | H9 | 109.5° | 109.7° |
| H10 | C3 | H11 | 109.5° | 108.8° |
| H13 | C18 | H14 | 109.4° | 109.5° |
| H13 | C18 | H15 | 109.4° | 109.5° |
| H14 | C18 | H15 | 109.5° | 109.4° |
| H16 | C22 | H17 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | C1 | H6 | 120.5° | 120.6° |
| C3 | C2 | C1 | H7 | 120.5° | 120.7° |
| C2 | C3 | N4 | H10 | 120.5° | 120.7° |
| C2 | C3 | N4 | H11 | 120.6° | 120.7° |
| C3 | C2 | C1 | N7 | 93.0° | 78.6° |
| C2 | C3 | N4 | C22 | 134.5° | 156.4° |
| C2 | C3 | N4 | C5 | 11.3° | 80.3° |
| C3 | C2 | H6 | H7 | 118.5° | 118.8° |
| C3 | C2 | C1 | H8 | 146.4° | 161.6° |
| C3 | C2 | C1 | H9 | 27.5° | 41.2° |
| C2 | C3 | H10 | H11 | 118.3° | 118.7° |
| C1 | C2 | C3 | N4 | 66.1° | 60.8° |
| C2 | C1 | N7 | H8 | 120.6° | 119.8° |
| C2 | C1 | N7 | H9 | 120.6° | 119.8° |
| C2 | C1 | N7 | C18 | 61.5° | 140.1° |
| C2 | C1 | N7 | C6 | 63.0° | 93.4° |
| C1 | C2 | H6 | H7 | 118.5° | 118.8° |
| C2 | C1 | H8 | H9 | 118.2° | 120.4° |
| C1 | C2 | C3 | H10 | 54.5° | 178.5° |
| C1 | C2 | C3 | H11 | 173.3° | 59.9° |
| C3 | N4 | C22 | C5 | 124.1° | 122.7° |
| C3 | N4 | C22 | C23 | 170.2° | 170.0° |
| C3 | N4 | C5 | C6 | 84.2° | 93.9° |
| C3 | N4 | C5 | H2 | 155.4° | 26.9° |
| C3 | N4 | C5 | H3 | 36.2° | 145.4° |
| N4 | C3 | C2 | H6 | 54.5° | 59.8° |
| N4 | C3 | C2 | H7 | 173.5° | 178.5° |
| N4 | C3 | H10 | H11 | 118.3° | 118.6° |
| C3 | N4 | C22 | H16 | 49.8° | 50.0° |
| C3 | N4 | C22 | H17 | 69.5° | 70.0° |
| C1 | N7 | C18 | C6 | 124.5° | 128.3° |
| C1 | N7 | C6 | C5 | 57.8° | 41.8° |
| C1 | N7 | C6 | H4 | 62.7° | 78.9° |
| C1 | N7 | C6 | H5 | 178.3° | 162.7° |
| N7 | C1 | C2 | H6 | 27.5° | 42.0° |
| N7 | C1 | C2 | H7 | 146.5° | 160.7° |
| N7 | C1 | H8 | H9 | 118.2° | 120.4° |
| C1 | N7 | C18 | H13 | 180.0° | 68.3° |
| C1 | N7 | C18 | H14 | 60.0° | 51.7° |
| C1 | N7 | C18 | H15 | 60.0° | 171.7° |
| N4 | C22 | C23 | H16 | 120.4° | 120.0° |
| N4 | C22 | C23 | H17 | 120.4° | 120.0° |
| C22 | N4 | C5 | C6 | 152.2° | 142.8° |
| N4 | C22 | C23 | C30 | 119.4° | 90.0° |
| N4 | C22 | C23 | C26 | 60.0° | 89.7° |
| C22 | N4 | C5 | H2 | 31.8° | 96.3° |
| C22 | N4 | C5 | H3 | 87.3° | 22.1° |
| C22 | N4 | C3 | H10 | 104.9° | 35.7° |
| C22 | N4 | C3 | H11 | 13.9° | 82.8° |
| N4 | C22 | H16 | H17 | 119.0° | 120.0° |
| C23 | C22 | N4 | C5 | 65.8° | 67.3° |
| C22 | C23 | C30 | C26 | 179.4° | 179.7° |
| C22 | C23 | C30 | C29 | 179.9° | 179.7° |
| C22 | C23 | C26 | C27 | 180.0° | 180.0° |
| C23 | C22 | H16 | H17 | 118.9° | 120.0° |
| C22 | C23 | C26 | H18 | 0.0° | 0.0° |
| C22 | C23 | C30 | H20 | 0.1° | 0.0° |
| N4 | C5 | C6 | H2 | 120.4° | 120.9° |
| N4 | C5 | C6 | H3 | 120.4° | 120.7° |
| N4 | C5 | C6 | N7 | 92.2° | 41.6° |
| N4 | C5 | H2 | H3 | 118.7° | 118.4° |
| N4 | C5 | C6 | H4 | 28.3° | 162.4° |
| N4 | C5 | C6 | H5 | 147.3° | 79.2° |
| C5 | N4 | C3 | H10 | 131.8° | 159.0° |
| C5 | N4 | C3 | H11 | 109.3° | 40.5° |
| C5 | N4 | C22 | H16 | 173.9° | 172.7° |
| C5 | N4 | C22 | H17 | 54.5° | 52.7° |
| C18 | N7 | C6 | C5 | 66.7° | 168.3° |
| C18 | N7 | C6 | H4 | 172.8° | 47.5° |
| C18 | N7 | C6 | H5 | 53.8° | 70.9° |
| C18 | N7 | C1 | H8 | 59.0° | 20.4° |
| C18 | N7 | C1 | H9 | 177.9° | 100.1° |
| N7 | C18 | H13 | H14 | 120.0° | 120.0° |
| N7 | C18 | H13 | H15 | 120.0° | 120.1° |
| N7 | C18 | H14 | H15 | 120.0° | 120.0° |
| C5 | C6 | N7 | H4 | 120.5° | 120.8° |
| C5 | C6 | N7 | H5 | 120.5° | 120.8° |
| C6 | C5 | H2 | H3 | 118.6° | 118.5° |
| C5 | C6 | H4 | H5 | 118.5° | 118.4° |
| N7 | C6 | C5 | H2 | 147.3° | 79.2° |
| N7 | C6 | C5 | H3 | 28.2° | 162.3° |
| N7 | C6 | H4 | H5 | 118.5° | 118.4° |
| C6 | N7 | C1 | H8 | 176.5° | 146.8° |
| C6 | N7 | C1 | H9 | 57.6° | 26.4° |
| C6 | N7 | C18 | H13 | 55.5° | 60.0° |
| C6 | N7 | C18 | H14 | 64.5° | 180.0° |
| C6 | N7 | C18 | H15 | 175.5° | 60.0° |
| C23 | C30 | C29 | H20 | 180.0° | 179.8° |
| C30 | C23 | C26 | C27 | 0.6° | 0.3° |
| C23 | C30 | C29 | C37 | 179.9° | 179.8° |
| C23 | C30 | C29 | C28 | 0.6° | 0.5° |
| C30 | C23 | C22 | H16 | 120.2° | 30.0° |
| C30 | C23 | C22 | H17 | 1.0° | 150.0° |
| C30 | C23 | C26 | H18 | 179.4° | 179.7° |
| C26 | C23 | C30 | C29 | 0.5° | 0.5° |
| C23 | C26 | C27 | H18 | 180.0° | 180.0° |
| C23 | C26 | C27 | C28 | 0.7° | 0.0° |
| C26 | C23 | C22 | H16 | 60.4° | 150.3° |
| C26 | C23 | C22 | H17 | 179.7° | 30.3° |
| C23 | C26 | C27 | H19 | 179.3° | 180.0° |
| C26 | C23 | C30 | H20 | 179.4° | 179.7° |
| C30 | C29 | C37 | C28 | 179.3° | 179.7° |
| C30 | C29 | C37 | C36 | 179.9° | 179.7° |
| C30 | C29 | C28 | C27 | 0.7° | 0.3° |
| C30 | C29 | C28 | N34 | 179.9° | 179.7° |
| C30 | C29 | C37 | H23 | 0.1° | 0.3° |
| C26 | C27 | C28 | C29 | 0.7° | 0.0° |
| C26 | C27 | C28 | H19 | 180.0° | 180.0° |
| C26 | C27 | C28 | N34 | 180.0° | 180.0° |
| C29 | C37 | C36 | H23 | 180.0° | 180.0° |
| C37 | C29 | C28 | C27 | 179.9° | 180.0° |
| C37 | C29 | C28 | N34 | 0.8° | 0.0° |
| C29 | C37 | C36 | C35 | 0.2° | 0.0° |
| C37 | C29 | C30 | H20 | 0.1° | 0.0° |
| C29 | C37 | C36 | H22 | 179.8° | 179.9° |
| C28 | C29 | C37 | C36 | 0.6° | 0.0° |
| C29 | C28 | C27 | N34 | 179.3° | 180.0° |
| C29 | C28 | N34 | C35 | 0.5° | 0.1° |
| C29 | C28 | C27 | H19 | 179.3° | 180.0° |
| C28 | C29 | C30 | H20 | 179.4° | 179.7° |
| C28 | C29 | C37 | H23 | 179.4° | 180.0° |
| C37 | C36 | C35 | H22 | 180.0° | 180.0° |
| C37 | C36 | C35 | N34 | 0.1° | 0.0° |
| C37 | C36 | C35 | H21 | 179.9° | 180.0° |
| C27 | C28 | N34 | C35 | 179.7° | 180.0° |
| C28 | C27 | C26 | H18 | 179.3° | 180.0° |
| C28 | N34 | C35 | C36 | 0.0° | 0.1° |
| N34 | C28 | C27 | H19 | 0.0° | 0.0° |
| C28 | N34 | C35 | H21 | 180.0° | 180.0° |
| C36 | C35 | N34 | H21 | 180.0° | 180.0° |
| C35 | C36 | C37 | H23 | 179.9° | 180.0° |
| N34 | C35 | C36 | H22 | 179.9° | 179.9° |
| H2 | C5 | C6 | H4 | 92.2° | 41.6° |
| H2 | C5 | C6 | H5 | 26.8° | 159.9° |
| H3 | C5 | C6 | H4 | 148.7° | 76.9° |
| H3 | C5 | C6 | H5 | 92.3° | 41.5° |
| H6 | C2 | C1 | H8 | 93.1° | 77.8° |
| H6 | C2 | C1 | H9 | 148.0° | 161.8° |
| H6 | C2 | C3 | H10 | 175.0° | 60.9° |
| H6 | C2 | C3 | H11 | 66.1° | 179.5° |
| H7 | C2 | C1 | H8 | 25.9° | 40.9° |
| H7 | C2 | C1 | H9 | 92.9° | 79.5° |
| H7 | C2 | C3 | H10 | 66.0° | 57.8° |
| H7 | C2 | C3 | H11 | 52.9° | 60.8° |
| H13 | C18 | H14 | H15 | 119.9° | 119.9° |
| H18 | C26 | C27 | H19 | 0.7° | 0.0° |
| H21 | C35 | C36 | H22 | 0.1° | 0.1° |
| H22 | C36 | C37 | H23 | 0.1° | 0.0° |
