4DK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C44 | C46 | doub | 1.38Å | 1.38Å | Aromatic |
| C44 | C42 | sing | 1.39Å | 1.38Å | Aromatic |
| C07 | N06 | doub | 1.30Å | 1.28Å | Aromatic |
| C07 | O09 | sing | 1.34Å | 1.36Å | Aromatic |
| C46 | C48 | sing | 1.39Å | 1.39Å | Aromatic |
| N06 | C05 | sing | 1.34Å | 1.38Å | Aromatic |
| C42 | C41 | doub | 1.38Å | 1.39Å | Aromatic |
| C33 | C30 | sing | 1.53Å | 1.52Å | |
| C33 | C36 | sing | 1.53Å | 1.50Å | |
| O09 | C10 | sing | 1.35Å | 1.36Å | Aromatic |
| C30 | N29 | sing | 1.47Å | 1.48Å | |
| C48 | N49 | sing | 1.37Å | 1.36Å | Aromatic |
| C48 | C54 | doub | 1.41Å | 1.40Å | Aromatic |
| C41 | C54 | sing | 1.41Å | 1.41Å | Aromatic |
| C41 | N29 | sing | 1.39Å | 1.42Å | |
| C05 | C10 | doub | 1.36Å | 1.34Å | Aromatic |
| C05 | C01 | sing | 1.51Å | 1.50Å | |
| N49 | N51 | sing | 1.40Å | 1.36Å | Aromatic |
| C54 | C52 | sing | 1.42Å | 1.41Å | Aromatic |
| C10 | C11 | sing | 1.48Å | 1.46Å | |
| N29 | C27 | sing | 1.39Å | 1.40Å | |
| O39 | C36 | sing | 1.43Å | 1.50Å | |
| N51 | C52 | doub | 1.30Å | 1.32Å | Aromatic |
| C11 | C55 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
| C27 | N28 | doub | 1.33Å | 1.34Å | Aromatic |
| C27 | C25 | sing | 1.40Å | 1.39Å | Aromatic |
| C55 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| N28 | C21 | sing | 1.33Å | 1.33Å | Aromatic |
| C12 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C25 | C23 | doub | 1.38Å | 1.37Å | Aromatic |
| C18 | N19 | sing | 1.40Å | 1.42Å | |
| C18 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | N19 | sing | 1.38Å | 1.36Å | |
| C21 | N22 | doub | 1.33Å | 1.35Å | Aromatic |
| C23 | N22 | sing | 1.32Å | 1.34Å | Aromatic |
| C01 | H02 | sing | 1.09Å | 1.10Å | |
| C01 | H04 | sing | 1.09Å | 1.10Å | |
| C01 | H03 | sing | 1.09Å | 1.10Å | |
| C07 | H08 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H17 | sing | 1.08Å | 1.08Å | |
| N19 | H20 | sing | 0.97Å | 1.00Å | |
| C23 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | H26 | sing | 1.08Å | 1.08Å | |
| C30 | H32 | sing | 1.09Å | 1.10Å | |
| C30 | H31 | sing | 1.09Å | 1.10Å | |
| C33 | H34 | sing | 1.09Å | 1.10Å | |
| C33 | H35 | sing | 1.09Å | 1.10Å | |
| C36 | H38 | sing | 1.09Å | 1.10Å | |
| C36 | H37 | sing | 1.09Å | 1.10Å | |
| O39 | H40 | sing | 0.97Å | 0.95Å | |
| C42 | H43 | sing | 1.08Å | 1.08Å | |
| C44 | H45 | sing | 1.08Å | 1.08Å | |
| C46 | H47 | sing | 1.08Å | 1.08Å | |
| N49 | H50 | sing | 0.97Å | 1.00Å | |
| C52 | H53 | sing | 1.08Å | 1.08Å | |
| C55 | H56 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C46 | C44 | C42 | 121.4° | 120.7° |
| C44 | C46 | C48 | 118.0° | 120.0° |
| C46 | C44 | H45 | 119.3° | 119.7° |
| C44 | C46 | H47 | 121.0° | 120.0° |
| C44 | C42 | C41 | 120.6° | 120.5° |
| C44 | C42 | H43 | 119.7° | 119.8° |
| C42 | C44 | H45 | 119.3° | 119.6° |
| N06 | C07 | O09 | 114.9° | 109.0° |
| C07 | N06 | C05 | 103.8° | 108.9° |
| N06 | C07 | H08 | 122.6° | 125.5° |
| C07 | O09 | C10 | 103.9° | 107.7° |
| O09 | C07 | H08 | 122.6° | 125.4° |
| C46 | C48 | N49 | 131.3° | 133.7° |
| C46 | C48 | C54 | 122.5° | 119.7° |
| C48 | C46 | H47 | 121.0° | 120.0° |
| N06 | C05 | C10 | 109.5° | 107.5° |
| N06 | C05 | C01 | 120.2° | 126.2° |
| C42 | C41 | C54 | 119.4° | 119.5° |
| C42 | C41 | N29 | 121.6° | 120.3° |
| C41 | C42 | H43 | 119.7° | 119.7° |
| C30 | C33 | C36 | 113.6° | 109.4° |
| C33 | C30 | N29 | 113.4° | 109.4° |
| C33 | C30 | H32 | 108.5° | 109.4° |
| C33 | C30 | H31 | 108.5° | 109.5° |
| C30 | C33 | H34 | 108.4° | 109.4° |
| C30 | C33 | H35 | 108.4° | 109.5° |
| C33 | C36 | O39 | 115.2° | 109.4° |
| C36 | C33 | H34 | 108.5° | 109.5° |
| C36 | C33 | H35 | 108.4° | 109.5° |
| C33 | C36 | H38 | 108.0° | 109.4° |
| C33 | C36 | H37 | 108.0° | 109.5° |
| O09 | C10 | C05 | 107.9° | 106.9° |
| O09 | C10 | C11 | 116.4° | 126.5° |
| C30 | N29 | C41 | 116.0° | 120.0° |
| C30 | N29 | C27 | 120.5° | 120.0° |
| N29 | C30 | H32 | 108.5° | 109.5° |
| N29 | C30 | H31 | 108.5° | 109.5° |
| N49 | C48 | C54 | 106.2° | 106.6° |
| C48 | N49 | N51 | 111.7° | 108.1° |
| C48 | N49 | H50 | 124.1° | 125.9° |
| C48 | C54 | C41 | 118.1° | 119.6° |
| C48 | C54 | C52 | 104.7° | 106.9° |
| C54 | C41 | N29 | 119.0° | 120.2° |
| C41 | C54 | C52 | 137.2° | 133.5° |
| C41 | N29 | C27 | 123.4° | 120.0° |
| C10 | C05 | C01 | 130.3° | 126.2° |
| C05 | C10 | C11 | 135.7° | 126.6° |
| C05 | C01 | H02 | 109.5° | 109.5° |
| C05 | C01 | H04 | 109.5° | 109.5° |
| C05 | C01 | H03 | 109.4° | 109.5° |
| N49 | N51 | C52 | 105.9° | 109.7° |
| N51 | N49 | H50 | 124.1° | 126.0° |
| C54 | C52 | N51 | 111.4° | 108.7° |
| C54 | C52 | H53 | 124.3° | 125.7° |
| C10 | C11 | C55 | 120.7° | 120.1° |
| C10 | C11 | C12 | 120.0° | 120.1° |
| N29 | C27 | N28 | 116.9° | 120.5° |
| N29 | C27 | C25 | 120.7° | 120.5° |
| O39 | C36 | H38 | 108.0° | 109.5° |
| O39 | C36 | H37 | 108.0° | 109.5° |
| C36 | O39 | H40 | 109.5° | 113.9° |
| N51 | C52 | H53 | 124.3° | 125.6° |
| C55 | C11 | C12 | 119.2° | 119.8° |
| C11 | C55 | C18 | 120.5° | 119.8° |
| C11 | C55 | H56 | 119.7° | 120.1° |
| C11 | C12 | C14 | 120.4° | 120.0° |
| C11 | C12 | H13 | 119.8° | 120.0° |
| N28 | C27 | C25 | 122.5° | 119.0° |
| C27 | N28 | C21 | 116.7° | 120.6° |
| C27 | C25 | C23 | 115.7° | 118.5° |
| C27 | C25 | H26 | 122.1° | 120.8° |
| C55 | C18 | N19 | 124.3° | 120.0° |
| C55 | C18 | C16 | 119.4° | 120.0° |
| C18 | C55 | H56 | 119.7° | 120.1° |
| N28 | C21 | N19 | 120.3° | 119.2° |
| N28 | C21 | N22 | 125.7° | 121.6° |
| C12 | C14 | C16 | 120.4° | 120.2° |
| C14 | C12 | H13 | 119.8° | 120.0° |
| C12 | C14 | H15 | 119.8° | 119.9° |
| C25 | C23 | N22 | 123.7° | 119.3° |
| C25 | C23 | H24 | 118.2° | 120.4° |
| C23 | C25 | H26 | 122.2° | 120.8° |
| N19 | C18 | C16 | 116.3° | 120.0° |
| C18 | N19 | C21 | 131.5° | 120.1° |
| C18 | N19 | H20 | 114.3° | 120.0° |
| C18 | C16 | C14 | 120.0° | 120.2° |
| C18 | C16 | H17 | 120.0° | 119.9° |
| C16 | C14 | H15 | 119.8° | 119.9° |
| C14 | C16 | H17 | 120.0° | 119.9° |
| N19 | C21 | N22 | 114.0° | 119.2° |
| C21 | N19 | H20 | 114.3° | 120.0° |
| C21 | N22 | C23 | 115.6° | 120.9° |
| N22 | C23 | H24 | 118.1° | 120.3° |
| H02 | C01 | H04 | 109.5° | 109.4° |
| H02 | C01 | H03 | 109.5° | 109.5° |
| H04 | C01 | H03 | 109.5° | 109.5° |
| H32 | C30 | H31 | 109.5° | 109.5° |
| H34 | C33 | H35 | 109.5° | 109.5° |
| H38 | C36 | H37 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C46 | C44 | C42 | H45 | 180.0° | 179.9° |
| C44 | C46 | C48 | H47 | 180.0° | 179.9° |
| C46 | C44 | C42 | C41 | 3.3° | 0.0° |
| C44 | C46 | C48 | N49 | 179.4° | 179.9° |
| C44 | C46 | C48 | C54 | 0.3° | 0.1° |
| C46 | C44 | C42 | H43 | 176.8° | 180.0° |
| C42 | C44 | C46 | C48 | 1.2° | 0.1° |
| C44 | C42 | C41 | H43 | 180.0° | 180.0° |
| C44 | C42 | C41 | C54 | 3.7° | 0.0° |
| C44 | C42 | C41 | N29 | 175.1° | 179.8° |
| C42 | C44 | C46 | H47 | 178.8° | 180.0° |
| N06 | C07 | O09 | H08 | 180.0° | 179.9° |
| N06 | C07 | O09 | C10 | 0.7° | 0.0° |
| C07 | N06 | C05 | C10 | 0.4° | 0.0° |
| C07 | N06 | C05 | C01 | 179.3° | 179.7° |
| O09 | C07 | N06 | C05 | 0.6° | 0.0° |
| C07 | O09 | C10 | C05 | 0.4° | 0.0° |
| C07 | O09 | C10 | C11 | 178.8° | 179.7° |
| C46 | C48 | N49 | C54 | 179.7° | 180.0° |
| C46 | C48 | C54 | C41 | 0.3° | 0.0° |
| C46 | C48 | N49 | N51 | 179.0° | 180.0° |
| C46 | C48 | C54 | C52 | 178.5° | 180.0° |
| C48 | C46 | C44 | H45 | 178.8° | 180.0° |
| C46 | C48 | N49 | H50 | 1.0° | 0.0° |
| N06 | C05 | C10 | O09 | 0.0° | 0.0° |
| N06 | C05 | C10 | C01 | 178.8° | 179.8° |
| N06 | C05 | C10 | C11 | 178.0° | 179.7° |
| N06 | C05 | C01 | H02 | 0.0° | 94.8° |
| N06 | C05 | C01 | H04 | 120.0° | 25.1° |
| N06 | C05 | C01 | H03 | 120.0° | 145.1° |
| C05 | N06 | C07 | H08 | 179.4° | 179.9° |
| C42 | C41 | N29 | C30 | 75.5° | 89.7° |
| C42 | C41 | C54 | C48 | 2.2° | 0.0° |
| C42 | C41 | C54 | N29 | 178.9° | 179.8° |
| C42 | C41 | C54 | C52 | 176.1° | 180.0° |
| C42 | C41 | N29 | C27 | 104.5° | 90.3° |
| C41 | C42 | C44 | H45 | 176.8° | 179.9° |
| C30 | C33 | C36 | H34 | 120.6° | 119.9° |
| C30 | C33 | C36 | H35 | 120.6° | 120.1° |
| C33 | C30 | N29 | H32 | 120.6° | 119.9° |
| C33 | C30 | N29 | H31 | 120.6° | 120.0° |
| C33 | C30 | N29 | C41 | 77.1° | 90.0° |
| C33 | C30 | N29 | C27 | 103.0° | 90.0° |
| C30 | C33 | C36 | O39 | 179.9° | 180.0° |
| C33 | C30 | H32 | H31 | 118.2° | 120.1° |
| C30 | C33 | H34 | H35 | 118.1° | 120.0° |
| C30 | C33 | C36 | H38 | 59.2° | 60.0° |
| C30 | C33 | C36 | H37 | 59.1° | 59.9° |
| C36 | C33 | C30 | N29 | 71.2° | 180.0° |
| C33 | C36 | O39 | H38 | 120.9° | 119.9° |
| C33 | C36 | O39 | H37 | 120.8° | 120.0° |
| C36 | C33 | C30 | H32 | 49.4° | 60.1° |
| C36 | C33 | C30 | H31 | 168.2° | 60.0° |
| C36 | C33 | H34 | H35 | 118.1° | 120.1° |
| C33 | C36 | H38 | H37 | 117.4° | 120.0° |
| C33 | C36 | O39 | H40 | 180.0° | 180.0° |
| O09 | C10 | C05 | C11 | 177.9° | 179.7° |
| O09 | C10 | C05 | C01 | 178.8° | 179.7° |
| O09 | C10 | C11 | C55 | 31.2° | 49.0° |
| O09 | C10 | C11 | C12 | 152.1° | 131.3° |
| C10 | O09 | C07 | H08 | 179.4° | 179.9° |
| C30 | N29 | C41 | C54 | 103.4° | 90.0° |
| C30 | N29 | C41 | C27 | 179.9° | 180.0° |
| C30 | N29 | C27 | N28 | 0.2° | 175.0° |
| C30 | N29 | C27 | C25 | 179.2° | 4.4° |
| N29 | C30 | H32 | H31 | 118.2° | 120.0° |
| N29 | C30 | C33 | H34 | 49.4° | 60.1° |
| N29 | C30 | C33 | H35 | 168.2° | 60.0° |
| N49 | C48 | C54 | C41 | 180.0° | 180.0° |
| C48 | N49 | N51 | H50 | 180.0° | 180.0° |
| N49 | C48 | C54 | C52 | 1.2° | 0.0° |
| C48 | N49 | N51 | C52 | 0.2° | 0.0° |
| N49 | C48 | C46 | H47 | 0.6° | 0.0° |
| C48 | C54 | C41 | C52 | 178.3° | 180.0° |
| C48 | C54 | C41 | N29 | 176.6° | 179.8° |
| C54 | C48 | N49 | N51 | 0.7° | 0.0° |
| C48 | C54 | C52 | N51 | 1.4° | 0.0° |
| C54 | C48 | C46 | H47 | 179.7° | 180.0° |
| C54 | C48 | N49 | H50 | 179.3° | 180.0° |
| C48 | C54 | C52 | H53 | 178.6° | 180.0° |
| C54 | C41 | N29 | C27 | 76.7° | 90.0° |
| C41 | C54 | C52 | N51 | 179.8° | 180.0° |
| C54 | C41 | C42 | H43 | 176.3° | 180.0° |
| C41 | C54 | C52 | H53 | 0.1° | 0.0° |
| N29 | C41 | C54 | C52 | 5.1° | 0.3° |
| C41 | N29 | C27 | N28 | 179.8° | 5.0° |
| C41 | N29 | C27 | C25 | 0.9° | 175.5° |
| C41 | N29 | C30 | H32 | 162.3° | 29.9° |
| C41 | N29 | C30 | H31 | 43.5° | 150.0° |
| N29 | C41 | C42 | H43 | 4.9° | 0.2° |
| C05 | C10 | C11 | C55 | 146.6° | 131.4° |
| C05 | C10 | C11 | C12 | 30.1° | 48.3° |
| C10 | C05 | C01 | H02 | 178.7° | 84.9° |
| C10 | C05 | C01 | H04 | 61.3° | 155.2° |
| C10 | C05 | C01 | H03 | 58.7° | 35.1° |
| C01 | C05 | C10 | C11 | 0.9° | 0.0° |
| C05 | C01 | H02 | H04 | 120.0° | 120.0° |
| C05 | C01 | H02 | H03 | 120.0° | 120.0° |
| C05 | C01 | H04 | H03 | 120.0° | 120.0° |
| N49 | N51 | C52 | C54 | 1.0° | 0.0° |
| N49 | N51 | C52 | H53 | 179.0° | 180.0° |
| C54 | C52 | N51 | H53 | 180.0° | 180.0° |
| C10 | C11 | C55 | C12 | 176.7° | 179.7° |
| C10 | C11 | C55 | C18 | 178.3° | 179.8° |
| C10 | C11 | C12 | C14 | 178.0° | 180.0° |
| C10 | C11 | C12 | H13 | 2.0° | 0.0° |
| C10 | C11 | C55 | H56 | 1.8° | 0.0° |
| N29 | C27 | N28 | C25 | 179.4° | 179.5° |
| N29 | C27 | N28 | C21 | 177.2° | 180.0° |
| N29 | C27 | C25 | C23 | 176.7° | 179.7° |
| N29 | C27 | C25 | H26 | 3.2° | 0.3° |
| C27 | N29 | C30 | H32 | 17.6° | 150.1° |
| C27 | N29 | C30 | H31 | 136.4° | 30.0° |
| O39 | C36 | C33 | H34 | 59.3° | 60.1° |
| O39 | C36 | C33 | H35 | 59.5° | 59.9° |
| O39 | C36 | H38 | H37 | 117.4° | 120.1° |
| C52 | N51 | N49 | H50 | 179.8° | 180.0° |
| C11 | C55 | C18 | H56 | 180.0° | 179.8° |
| C55 | C11 | C12 | C14 | 1.3° | 0.3° |
| C11 | C55 | C18 | N19 | 179.5° | 179.7° |
| C11 | C55 | C18 | C16 | 0.5° | 0.5° |
| C55 | C11 | C12 | H13 | 178.7° | 179.7° |
| C12 | C11 | C55 | C18 | 1.6° | 0.5° |
| C11 | C12 | C14 | H13 | 180.0° | 180.0° |
| C11 | C12 | C14 | C16 | 0.1° | 0.0° |
| C11 | C12 | C14 | H15 | 179.9° | 180.0° |
| C12 | C11 | C55 | H56 | 178.5° | 179.7° |
| N28 | C27 | C25 | C23 | 3.9° | 0.2° |
| C27 | N28 | C21 | N19 | 179.0° | 179.7° |
| C27 | N28 | C21 | N22 | 0.9° | 0.5° |
| N28 | C27 | C25 | H26 | 176.1° | 179.8° |
| C25 | C27 | N28 | C21 | 3.4° | 0.5° |
| C27 | C25 | C23 | H26 | 180.0° | 180.0° |
| C27 | C25 | C23 | N22 | 2.0° | 0.0° |
| C27 | C25 | C23 | H24 | 178.0° | 180.0° |
| C55 | C18 | N19 | C16 | 179.0° | 179.8° |
| C55 | C18 | C16 | C14 | 0.8° | 0.2° |
| C55 | C18 | N19 | C21 | 15.9° | 34.4° |
| C55 | C18 | C16 | H17 | 179.2° | 179.8° |
| C55 | C18 | N19 | H20 | 164.0° | 145.7° |
| N28 | C21 | N19 | C18 | 0.5° | 174.6° |
| N28 | C21 | N19 | N22 | 179.9° | 179.9° |
| N28 | C21 | N22 | C23 | 0.9° | 0.2° |
| N28 | C21 | N19 | H20 | 179.5° | 5.5° |
| C12 | C14 | C16 | C18 | 1.1° | 0.1° |
| C12 | C14 | C16 | H15 | 180.0° | 179.9° |
| C12 | C14 | C16 | H17 | 178.9° | 179.9° |
| C25 | C23 | N22 | C21 | 0.3° | 0.1° |
| C25 | C23 | N22 | H24 | 180.0° | 179.9° |
| N19 | C18 | C16 | C14 | 178.3° | 180.0° |
| C18 | N19 | C21 | H20 | 180.0° | 180.0° |
| C18 | N19 | C21 | N22 | 179.4° | 5.6° |
| N19 | C18 | C16 | H17 | 1.7° | 0.0° |
| N19 | C18 | C55 | H56 | 0.5° | 0.0° |
| C18 | C16 | C14 | H17 | 180.0° | 180.0° |
| C16 | C18 | N19 | C21 | 165.0° | 145.9° |
| C18 | C16 | C14 | H15 | 178.9° | 180.0° |
| C16 | C18 | N19 | H20 | 15.0° | 34.1° |
| C16 | C18 | C55 | H56 | 179.5° | 179.8° |
| C16 | C14 | C12 | H13 | 179.9° | 180.0° |
| N19 | C21 | N22 | C23 | 179.2° | 180.0° |
| N22 | C21 | N19 | H20 | 0.7° | 174.4° |
| C21 | N22 | C23 | H24 | 179.8° | 180.0° |
| N22 | C23 | C25 | H26 | 178.0° | 180.0° |
| H02 | C01 | H04 | H03 | 120.0° | 119.9° |
| H13 | C12 | C14 | H15 | 0.1° | 0.0° |
| H15 | C14 | C16 | H17 | 1.1° | 0.0° |
| H24 | C23 | C25 | H26 | 2.0° | 0.0° |
| H32 | C30 | C33 | H34 | 170.0° | 180.0° |
| H32 | C30 | C33 | H35 | 71.2° | 60.0° |
| H31 | C30 | C33 | H34 | 71.2° | 60.0° |
| H31 | C30 | C33 | H35 | 47.7° | 180.0° |
| H34 | C33 | C36 | H38 | 179.8° | 179.9° |
| H34 | C33 | C36 | H37 | 61.5° | 59.9° |
| H35 | C33 | C36 | H38 | 61.4° | 60.0° |
| H35 | C33 | C36 | H37 | 179.7° | 180.0° |
| H38 | C36 | O39 | H40 | 59.1° | 60.1° |
| H37 | C36 | O39 | H40 | 59.2° | 60.0° |
| H43 | C42 | C44 | H45 | 3.2° | 0.0° |
| H45 | C44 | C46 | H47 | 1.2° | 0.1° |
