IMJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C21 | doub | 1.37Å | 1.40Å | Aromatic |
| C20 | C25 | sing | 1.40Å | 1.37Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.35Å | Aromatic |
| C23 | C24 | sing | 1.39Å | 1.40Å | Aromatic |
| C24 | C25 | doub | 1.41Å | 1.41Å | Aromatic |
| C24 | N26 | sing | 1.38Å | 1.38Å | Aromatic |
| C25 | C28 | sing | 1.47Å | 1.45Å | Aromatic |
| N26 | C27 | sing | 1.37Å | 1.36Å | Aromatic |
| N26 | C29 | sing | 1.46Å | 1.53Å | |
| C27 | C28 | doub | 1.34Å | 1.36Å | Aromatic |
| C27 | C30 | sing | 1.51Å | 1.49Å | |
| C28 | C31 | sing | 1.51Å | 1.51Å | |
| C31 | N32 | sing | 1.47Å | 1.49Å | |
| N32 | C33 | sing | 1.46Å | 1.44Å | |
| N32 | C34 | sing | 1.35Å | 1.34Å | |
| C34 | O35 | doub | 1.22Å | 1.29Å | |
| C34 | C36 | sing | 1.46Å | 1.50Å | |
| C36 | C37 | doub | 1.35Å | 1.35Å | |
| C37 | C38 | sing | 1.47Å | 1.50Å | |
| C38 | C39 | doub | 1.40Å | 1.40Å | Aromatic |
| C38 | C47 | sing | 1.40Å | 1.38Å | Aromatic |
| C39 | C40 | sing | 1.37Å | 1.45Å | Aromatic |
| C40 | C41 | sing | 1.51Å | 1.48Å | |
| C40 | C45 | doub | 1.39Å | 1.42Å | Aromatic |
| C41 | C42 | sing | 1.53Å | 1.54Å | |
| C42 | C43 | sing | 1.51Å | 1.51Å | |
| C43 | N44 | sing | 1.34Å | 1.35Å | |
| C43 | O48 | doub | 1.21Å | 1.27Å | |
| N44 | C45 | sing | 1.39Å | 1.41Å | |
| C45 | N46 | sing | 1.33Å | 1.34Å | Aromatic |
| N46 | C47 | doub | 1.32Å | 1.35Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C29 | H29 | sing | 1.09Å | 1.10Å | |
| C29 | H29A | sing | 1.09Å | 1.10Å | |
| C29 | H29B | sing | 1.09Å | 1.10Å | |
| C30 | H30 | sing | 1.09Å | 1.10Å | |
| C30 | H30A | sing | 1.09Å | 1.10Å | |
| C30 | H30B | sing | 1.09Å | 1.10Å | |
| C31 | H31 | sing | 1.09Å | 1.10Å | |
| C31 | H31A | sing | 1.09Å | 1.10Å | |
| C33 | H33 | sing | 1.09Å | 1.10Å | |
| C33 | H33A | sing | 1.09Å | 1.10Å | |
| C33 | H33B | sing | 1.09Å | 1.10Å | |
| C36 | H36 | sing | 1.08Å | 1.08Å | |
| C37 | H37 | sing | 1.08Å | 1.08Å | |
| C39 | H39 | sing | 1.08Å | 1.08Å | |
| C41 | H41 | sing | 1.09Å | 1.10Å | |
| C41 | H41A | sing | 1.09Å | 1.10Å | |
| C42 | H42 | sing | 1.09Å | 1.10Å | |
| C42 | H42A | sing | 1.09Å | 1.10Å | |
| N44 | HN44 | sing | 0.97Å | 1.00Å | |
| C47 | H47 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | C20 | C25 | 118.2° | 119.8° |
| C20 | C21 | C22 | 118.7° | 120.5° |
| C21 | C20 | H20 | 120.9° | 120.1° |
| C20 | C21 | H21 | 120.7° | 119.8° |
| C20 | C25 | C24 | 120.9° | 119.9° |
| C20 | C25 | C28 | 133.4° | 134.1° |
| C25 | C20 | H20 | 120.9° | 120.1° |
| C21 | C22 | C23 | 124.9° | 120.7° |
| C22 | C21 | H21 | 120.6° | 119.7° |
| C21 | C22 | H22 | 117.6° | 119.6° |
| C22 | C23 | C24 | 116.0° | 119.8° |
| C23 | C22 | H22 | 117.6° | 119.7° |
| C22 | C23 | H23 | 122.0° | 120.1° |
| C23 | C24 | C25 | 121.3° | 119.3° |
| C23 | C24 | N26 | 131.3° | 133.5° |
| C24 | C23 | H23 | 122.0° | 120.1° |
| C25 | C24 | N26 | 107.4° | 107.2° |
| C24 | C25 | C28 | 105.6° | 106.0° |
| C24 | N26 | C27 | 110.3° | 109.9° |
| C24 | N26 | C29 | 121.9° | 125.1° |
| C25 | C28 | C27 | 107.7° | 107.0° |
| C25 | C28 | C31 | 125.0° | 126.5° |
| C27 | N26 | C29 | 127.8° | 125.0° |
| N26 | C27 | C28 | 108.9° | 109.9° |
| N26 | C27 | C30 | 124.1° | 125.0° |
| N26 | C29 | H29 | 109.5° | 109.5° |
| N26 | C29 | H29A | 109.4° | 109.5° |
| N26 | C29 | H29B | 109.5° | 109.5° |
| C28 | C27 | C30 | 127.0° | 125.0° |
| C27 | C28 | C31 | 127.3° | 126.5° |
| C27 | C30 | H30 | 109.5° | 109.5° |
| C27 | C30 | H30A | 109.5° | 109.4° |
| C27 | C30 | H30B | 109.5° | 109.5° |
| C28 | C31 | N32 | 112.6° | 109.5° |
| C28 | C31 | H31 | 108.4° | 109.5° |
| C28 | C31 | H31A | 108.4° | 109.5° |
| C31 | N32 | C33 | 115.8° | 120.0° |
| C31 | N32 | C34 | 125.2° | 120.0° |
| N32 | C31 | H31 | 108.4° | 109.4° |
| N32 | C31 | H31A | 108.4° | 109.4° |
| C33 | N32 | C34 | 118.4° | 120.0° |
| N32 | C33 | H33 | 109.5° | 109.5° |
| N32 | C33 | H33A | 109.5° | 109.5° |
| N32 | C33 | H33B | 109.5° | 109.5° |
| N32 | C34 | O35 | 120.9° | 120.0° |
| N32 | C34 | C36 | 119.5° | 120.0° |
| O35 | C34 | C36 | 119.6° | 120.0° |
| C34 | C36 | C37 | 119.0° | 120.0° |
| C34 | C36 | H36 | 120.5° | 120.0° |
| C36 | C37 | C38 | 123.9° | 120.0° |
| C37 | C36 | H36 | 120.5° | 120.0° |
| C36 | C37 | H37 | 118.0° | 120.0° |
| C37 | C38 | C39 | 121.1° | 120.6° |
| C37 | C38 | C47 | 116.3° | 120.6° |
| C38 | C37 | H37 | 118.1° | 120.0° |
| C39 | C38 | C47 | 122.4° | 118.8° |
| C38 | C39 | C40 | 114.6° | 118.4° |
| C38 | C39 | H39 | 122.7° | 120.8° |
| C38 | C47 | N46 | 122.1° | 120.6° |
| C38 | C47 | H47 | 118.9° | 119.7° |
| C39 | C40 | C41 | 120.1° | 120.2° |
| C39 | C40 | C45 | 119.0° | 119.8° |
| C40 | C39 | H39 | 122.7° | 120.8° |
| C41 | C40 | C45 | 120.4° | 120.0° |
| C40 | C41 | C42 | 107.2° | 109.4° |
| C40 | C41 | H41 | 110.2° | 109.5° |
| C40 | C41 | H41A | 110.2° | 109.5° |
| C40 | C45 | N44 | 120.7° | 119.7° |
| C40 | C45 | N46 | 122.9° | 120.6° |
| C41 | C42 | C43 | 111.6° | 109.8° |
| C42 | C41 | H41 | 110.2° | 109.5° |
| C42 | C41 | H41A | 110.2° | 109.5° |
| C41 | C42 | H42 | 108.8° | 109.4° |
| C41 | C42 | H42A | 108.8° | 109.5° |
| C42 | C43 | N44 | 121.0° | 120.9° |
| C42 | C43 | O48 | 122.3° | 119.5° |
| C43 | C42 | H42 | 108.8° | 109.4° |
| C43 | C42 | H42A | 108.7° | 109.4° |
| N44 | C43 | O48 | 116.6° | 119.6° |
| C43 | N44 | C45 | 118.5° | 120.7° |
| C43 | N44 | HN44 | 120.8° | 119.6° |
| N44 | C45 | N46 | 116.2° | 119.8° |
| C45 | N44 | HN44 | 120.7° | 119.7° |
| C45 | N46 | C47 | 118.4° | 121.8° |
| N46 | C47 | H47 | 118.9° | 119.7° |
| H29 | C29 | H29A | 109.5° | 109.5° |
| H29 | C29 | H29B | 109.5° | 109.5° |
| H29A | C29 | H29B | 109.5° | 109.5° |
| H30 | C30 | H30A | 109.5° | 109.5° |
| H30 | C30 | H30B | 109.5° | 109.5° |
| H30A | C30 | H30B | 109.5° | 109.5° |
| H31 | C31 | H31A | 110.5° | 109.5° |
| H33 | C33 | H33A | 109.5° | 109.5° |
| H33 | C33 | H33B | 109.4° | 109.5° |
| H33A | C33 | H33B | 109.5° | 109.4° |
| H41 | C41 | H41A | 108.7° | 109.4° |
| H42 | C42 | H42A | 110.2° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | C20 | C25 | H20 | 180.0° | 179.7° |
| C20 | C21 | C22 | H21 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 1.1° | 0.0° |
| C21 | C20 | C25 | C24 | 0.6° | 0.0° |
| C21 | C20 | C25 | C28 | 178.9° | 179.9° |
| C20 | C21 | C22 | H22 | 178.9° | 180.0° |
| C25 | C20 | C21 | C22 | 0.2° | 0.0° |
| C20 | C25 | C24 | C23 | 0.6° | 0.1° |
| C20 | C25 | C24 | C28 | 179.6° | 179.9° |
| C20 | C25 | C24 | N26 | 179.2° | 180.0° |
| C20 | C25 | C28 | C27 | 179.7° | 180.0° |
| C20 | C25 | C28 | C31 | 0.8° | 0.1° |
| C25 | C20 | C21 | H21 | 179.8° | 179.9° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 1.0° | 0.0° |
| C22 | C21 | C20 | H20 | 179.8° | 179.8° |
| C21 | C22 | C23 | H23 | 179.0° | 180.0° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.2° | 0.1° |
| C22 | C23 | C24 | N26 | 178.1° | 180.0° |
| C23 | C22 | C21 | H21 | 178.9° | 179.9° |
| C23 | C24 | C25 | N26 | 178.6° | 180.0° |
| C23 | C24 | C25 | C28 | 179.0° | 180.0° |
| C23 | C24 | N26 | C27 | 179.2° | 179.9° |
| C23 | C24 | N26 | C29 | 0.0° | 0.0° |
| C24 | C23 | C22 | H22 | 179.0° | 180.0° |
| C25 | C24 | N26 | C27 | 0.7° | 0.0° |
| C25 | C24 | N26 | C29 | 178.4° | 179.9° |
| C24 | C25 | C28 | C27 | 0.1° | 0.1° |
| C24 | C25 | C28 | C31 | 179.6° | 180.0° |
| C24 | C25 | C20 | H20 | 179.4° | 179.7° |
| C25 | C24 | C23 | H23 | 179.8° | 179.9° |
| N26 | C24 | C25 | C28 | 0.4° | 0.0° |
| C24 | N26 | C27 | C29 | 179.1° | 179.9° |
| C24 | N26 | C27 | C28 | 0.8° | 0.1° |
| C24 | N26 | C27 | C30 | 179.4° | 180.0° |
| N26 | C24 | C23 | H23 | 1.9° | 0.0° |
| C24 | N26 | C29 | H29 | 180.0° | 90.0° |
| C24 | N26 | C29 | H29A | 60.0° | 149.9° |
| C24 | N26 | C29 | H29B | 60.0° | 29.9° |
| C25 | C28 | C27 | N26 | 0.6° | 0.1° |
| C25 | C28 | C27 | C31 | 179.5° | 179.9° |
| C25 | C28 | C27 | C30 | 179.7° | 180.0° |
| C25 | C28 | C31 | N32 | 84.5° | 85.1° |
| C28 | C25 | C20 | H20 | 1.1° | 0.2° |
| C25 | C28 | C31 | H31 | 35.5° | 34.9° |
| C25 | C28 | C31 | H31A | 155.5° | 154.9° |
| N26 | C27 | C28 | C30 | 179.8° | 179.9° |
| N26 | C27 | C28 | C31 | 180.0° | 180.0° |
| C27 | N26 | C29 | H29 | 1.0° | 90.1° |
| C27 | N26 | C29 | H29A | 119.0° | 30.0° |
| C27 | N26 | C29 | H29B | 121.0° | 149.9° |
| N26 | C27 | C30 | H30 | 90.1° | 84.8° |
| N26 | C27 | C30 | H30A | 149.9° | 155.2° |
| N26 | C27 | C30 | H30B | 29.9° | 35.2° |
| C29 | N26 | C27 | C28 | 178.3° | 180.0° |
| C29 | N26 | C27 | C30 | 1.5° | 0.1° |
| N26 | C29 | H29 | H29A | 120.0° | 120.0° |
| N26 | C29 | H29 | H29B | 120.0° | 120.0° |
| N26 | C29 | H29A | H29B | 120.0° | 120.0° |
| C27 | C28 | C31 | N32 | 94.9° | 95.0° |
| C28 | C27 | C30 | H30 | 90.2° | 95.0° |
| C28 | C27 | C30 | H30A | 29.9° | 24.9° |
| C28 | C27 | C30 | H30B | 149.8° | 145.0° |
| C27 | C28 | C31 | H31 | 145.1° | 145.0° |
| C27 | C28 | C31 | H31A | 25.1° | 25.0° |
| C30 | C27 | C28 | C31 | 0.2° | 0.1° |
| C27 | C30 | H30 | H30A | 120.0° | 120.0° |
| C27 | C30 | H30 | H30B | 120.0° | 120.0° |
| C27 | C30 | H30A | H30B | 120.0° | 120.0° |
| C28 | C31 | N32 | H31 | 120.0° | 120.0° |
| C28 | C31 | N32 | H31A | 120.0° | 120.0° |
| C28 | C31 | N32 | C33 | 63.7° | 84.7° |
| C28 | C31 | N32 | C34 | 106.9° | 95.3° |
| C28 | C31 | H31 | H31A | 118.7° | 120.1° |
| C31 | N32 | C33 | C34 | 171.3° | 180.0° |
| C31 | N32 | C34 | O35 | 174.0° | 0.0° |
| C31 | N32 | C34 | C36 | 5.8° | 180.0° |
| N32 | C31 | H31 | H31A | 118.7° | 119.9° |
| C31 | N32 | C33 | H33 | 180.0° | 95.2° |
| C31 | N32 | C33 | H33A | 60.0° | 144.7° |
| C31 | N32 | C33 | H33B | 60.0° | 24.8° |
| C33 | N32 | C34 | O35 | 3.6° | 180.0° |
| C33 | N32 | C34 | C36 | 176.2° | 0.0° |
| C33 | N32 | C31 | H31 | 176.3° | 35.4° |
| C33 | N32 | C31 | H31A | 56.3° | 155.3° |
| N32 | C33 | H33 | H33A | 120.0° | 120.1° |
| N32 | C33 | H33 | H33B | 120.0° | 120.0° |
| N32 | C33 | H33A | H33B | 120.0° | 120.0° |
| N32 | C34 | O35 | C36 | 179.8° | 180.0° |
| N32 | C34 | C36 | C37 | 167.5° | 180.0° |
| C34 | N32 | C31 | H31 | 13.1° | 144.6° |
| C34 | N32 | C31 | H31A | 133.0° | 24.7° |
| C34 | N32 | C33 | H33 | 8.7° | 84.8° |
| C34 | N32 | C33 | H33A | 128.7° | 35.3° |
| C34 | N32 | C33 | H33B | 111.3° | 155.2° |
| N32 | C34 | C36 | H36 | 12.5° | 0.0° |
| O35 | C34 | C36 | C37 | 12.3° | 0.0° |
| O35 | C34 | C36 | H36 | 167.7° | 180.0° |
| C34 | C36 | C37 | H36 | 180.0° | 179.9° |
| C34 | C36 | C37 | C38 | 177.0° | 180.0° |
| C34 | C36 | C37 | H37 | 3.0° | 0.1° |
| C36 | C37 | C38 | H37 | 180.0° | 179.9° |
| C36 | C37 | C38 | C39 | 0.4° | 180.0° |
| C36 | C37 | C38 | C47 | 175.5° | 0.3° |
| C37 | C38 | C39 | C47 | 174.8° | 179.7° |
| C37 | C38 | C39 | C40 | 180.0° | 179.9° |
| C37 | C38 | C47 | N46 | 176.9° | 179.7° |
| C38 | C37 | C36 | H36 | 3.0° | 0.1° |
| C37 | C38 | C39 | H39 | 0.0° | 0.0° |
| C37 | C38 | C47 | H47 | 3.1° | 0.1° |
| C38 | C39 | C40 | H39 | 180.0° | 180.0° |
| C38 | C39 | C40 | C41 | 179.8° | 180.0° |
| C38 | C39 | C40 | C45 | 8.0° | 0.1° |
| C39 | C38 | C47 | N46 | 1.9° | 0.6° |
| C39 | C38 | C37 | H37 | 179.6° | 0.0° |
| C39 | C38 | C47 | H47 | 178.1° | 179.8° |
| C47 | C38 | C39 | C40 | 5.2° | 0.2° |
| C38 | C47 | N46 | C45 | 1.3° | 0.6° |
| C38 | C47 | N46 | H47 | 180.0° | 179.7° |
| C47 | C38 | C37 | H37 | 4.6° | 179.7° |
| C47 | C38 | C39 | H39 | 174.8° | 179.7° |
| C39 | C40 | C41 | C45 | 171.8° | 179.9° |
| C39 | C40 | C41 | C42 | 150.3° | 146.2° |
| C39 | C40 | C45 | N44 | 177.0° | 179.9° |
| C39 | C40 | C45 | N46 | 8.1° | 0.1° |
| C39 | C40 | C41 | H41 | 89.7° | 93.8° |
| C39 | C40 | C41 | H41A | 30.4° | 26.2° |
| C40 | C41 | C42 | H41 | 120.0° | 120.0° |
| C40 | C41 | C42 | H41A | 120.0° | 120.0° |
| C40 | C41 | C42 | C43 | 50.0° | 48.3° |
| C41 | C40 | C45 | N44 | 5.2° | 0.0° |
| C41 | C40 | C45 | N46 | 180.0° | 180.0° |
| C41 | C40 | C39 | H39 | 0.1° | 0.0° |
| C40 | C41 | H41 | H41A | 120.9° | 120.0° |
| C40 | C41 | C42 | H42 | 170.0° | 168.4° |
| C40 | C41 | C42 | H42A | 70.0° | 71.8° |
| C45 | C40 | C41 | C42 | 37.9° | 33.9° |
| C40 | C45 | N44 | C43 | 16.3° | 18.6° |
| C40 | C45 | N44 | N46 | 175.2° | 180.0° |
| C40 | C45 | N46 | C47 | 4.5° | 0.3° |
| C45 | C40 | C39 | H39 | 172.0° | 180.0° |
| C45 | C40 | C41 | H41 | 82.1° | 86.2° |
| C45 | C40 | C41 | H41A | 157.9° | 153.8° |
| C40 | C45 | N44 | HN44 | 163.6° | 161.4° |
| C41 | C42 | C43 | H42 | 120.0° | 120.0° |
| C41 | C42 | C43 | H42A | 120.0° | 120.1° |
| C41 | C42 | C43 | N44 | 34.4° | 35.1° |
| C41 | C42 | C43 | O48 | 149.2° | 144.9° |
| C42 | C41 | H41 | H41A | 120.9° | 120.0° |
| C41 | C42 | H42 | H42A | 119.1° | 119.9° |
| C42 | C43 | N44 | O48 | 176.6° | 180.0° |
| C42 | C43 | N44 | C45 | 0.2° | 0.6° |
| C43 | C42 | C41 | H41 | 70.0° | 71.7° |
| C43 | C42 | C41 | H41A | 170.0° | 168.3° |
| C43 | C42 | H42 | H42A | 119.1° | 119.8° |
| C42 | C43 | N44 | HN44 | 179.8° | 179.3° |
| C43 | N44 | C45 | HN44 | 180.0° | 179.9° |
| C43 | N44 | C45 | N46 | 158.9° | 161.4° |
| N44 | C43 | C42 | H42 | 154.4° | 155.1° |
| N44 | C43 | C42 | H42A | 85.6° | 85.1° |
| O48 | C43 | N44 | C45 | 176.3° | 179.4° |
| O48 | C43 | C42 | H42 | 29.2° | 24.9° |
| O48 | C43 | C42 | H42A | 90.7° | 94.9° |
| O48 | C43 | N44 | HN44 | 3.7° | 0.7° |
| N44 | C45 | N46 | C47 | 179.6° | 179.7° |
| N46 | C45 | N44 | HN44 | 21.1° | 18.5° |
| C45 | N46 | C47 | H47 | 178.8° | 179.7° |
| H20 | C20 | C21 | H21 | 0.2° | 0.3° |
| H21 | C21 | C22 | H22 | 1.1° | 0.1° |
| H22 | C22 | C23 | H23 | 1.0° | 0.0° |
| H29 | C29 | H29A | H29B | 120.0° | 120.0° |
| H30 | C30 | H30A | H30B | 120.0° | 120.0° |
| H33 | C33 | H33A | H33B | 120.0° | 120.0° |
| H36 | C36 | C37 | H37 | 177.0° | 180.0° |
| H41 | C41 | C42 | H42 | 50.1° | 48.3° |
| H41 | C41 | C42 | H42A | 170.0° | 168.2° |
| H41A | C41 | C42 | H42 | 70.0° | 71.7° |
| H41A | C41 | C42 | H42A | 50.0° | 48.2° |
