992
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C21 | sing | 1.39Å | 1.42Å | Aromatic |
| C6 | C5 | doub | 1.41Å | 1.43Å | Aromatic |
| C6 | C8 | sing | 1.46Å | 1.41Å | Aromatic |
| C21 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | N7 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| N7 | C1 | sing | 1.47Å | 1.45Å | |
| N7 | C9 | sing | 1.37Å | 1.32Å | Aromatic |
| C4 | C3 | doub | 1.36Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.38Å | Aromatic |
| C2 | C7 | sing | 1.48Å | 1.51Å | |
| C7 | C10 | sing | 1.40Å | 1.41Å | Aromatic |
| C7 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | CL1 | sing | 1.74Å | 1.74Å | |
| C11 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C13 | doub | 1.41Å | 1.43Å | Aromatic |
| C12 | N21 | sing | 1.38Å | 1.37Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | N22 | sing | 1.36Å | 1.39Å | Aromatic |
| N21 | C23 | sing | 1.36Å | 1.33Å | Aromatic |
| N22 | C23 | doub | 1.31Å | 1.32Å | Aromatic |
| C23 | O25 | sing | 1.35Å | 1.40Å | |
| O25 | C26 | sing | 1.36Å | 1.41Å | |
| C26 | C27 | sing | 1.39Å | 1.37Å | Aromatic |
| C26 | C31 | doub | 1.38Å | 1.39Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.38Å | Aromatic |
| C28 | C29 | sing | 1.38Å | 1.41Å | Aromatic |
| C29 | C30 | doub | 1.40Å | 1.43Å | Aromatic |
| C29 | C32 | sing | 1.51Å | 1.51Å | |
| C30 | C31 | sing | 1.39Å | 1.40Å | Aromatic |
| C30 | C18 | sing | 1.48Å | 1.48Å | |
| C8 | C9 | doub | 1.34Å | 1.39Å | Aromatic |
| C18 | O19 | sing | 1.35Å | 1.27Å | |
| C18 | O20 | doub | 1.21Å | 1.25Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C1 | H13C | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| N21 | HA | sing | 0.97Å | 1.00Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C31 | H31 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C32 | H321 | sing | 1.09Å | 1.10Å | |
| C32 | H322 | sing | 1.09Å | 1.10Å | |
| C32 | H323 | sing | 1.09Å | 1.10Å | |
| O19 | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | C6 | C5 | 120.9° | 119.9° |
| C21 | C6 | C8 | 131.9° | 134.0° |
| C6 | C21 | C2 | 118.8° | 119.5° |
| C6 | C21 | H21 | 120.6° | 120.2° |
| C5 | C6 | C8 | 107.3° | 106.0° |
| C6 | C5 | N7 | 105.5° | 107.1° |
| C6 | C5 | C4 | 118.9° | 119.6° |
| C6 | C8 | C9 | 106.3° | 107.0° |
| C6 | C8 | H8 | 126.9° | 126.5° |
| C21 | C2 | C3 | 119.8° | 120.1° |
| C21 | C2 | C7 | 121.8° | 120.0° |
| C2 | C21 | H21 | 120.6° | 120.3° |
| N7 | C5 | C4 | 135.5° | 133.3° |
| C5 | N7 | C1 | 124.0° | 125.0° |
| C5 | N7 | C9 | 111.3° | 109.9° |
| C5 | C4 | C3 | 119.1° | 120.3° |
| C5 | C4 | H4 | 120.4° | 119.9° |
| C1 | N7 | C9 | 124.7° | 125.1° |
| N7 | C1 | H11C | 109.5° | 109.4° |
| N7 | C1 | H12C | 109.5° | 109.4° |
| N7 | C1 | H13C | 109.5° | 109.5° |
| N7 | C9 | C8 | 109.6° | 110.0° |
| N7 | C9 | H9 | 125.2° | 125.0° |
| C4 | C3 | C2 | 122.5° | 120.6° |
| C3 | C4 | H4 | 120.5° | 119.8° |
| C4 | C3 | H3 | 118.7° | 119.7° |
| C3 | C2 | C7 | 118.4° | 119.9° |
| C2 | C3 | H3 | 118.8° | 119.7° |
| C2 | C7 | C10 | 121.3° | 119.9° |
| C2 | C7 | C14 | 119.1° | 119.9° |
| C10 | C7 | C14 | 119.6° | 120.2° |
| C7 | C10 | C11 | 119.9° | 120.3° |
| C7 | C10 | CL1 | 120.6° | 119.9° |
| C7 | C14 | C13 | 120.9° | 119.7° |
| C7 | C14 | H14 | 119.5° | 120.1° |
| C11 | C10 | CL1 | 119.5° | 119.8° |
| C10 | C11 | C12 | 120.4° | 120.0° |
| C10 | C11 | H11 | 119.8° | 120.0° |
| C11 | C12 | C13 | 119.4° | 120.2° |
| C11 | C12 | N21 | 133.7° | 133.8° |
| C12 | C11 | H11 | 119.8° | 120.0° |
| C13 | C12 | N21 | 106.9° | 106.1° |
| C12 | C13 | C14 | 119.8° | 119.6° |
| C12 | C13 | N22 | 107.4° | 107.1° |
| C12 | N21 | C23 | 105.2° | 107.3° |
| C12 | N21 | HA | 127.4° | 126.4° |
| C14 | C13 | N22 | 132.8° | 133.3° |
| C13 | C14 | H14 | 119.6° | 120.1° |
| C13 | N22 | C23 | 104.5° | 109.6° |
| N21 | C23 | N22 | 116.0° | 110.0° |
| N21 | C23 | O25 | 121.3° | 125.0° |
| C23 | N21 | HA | 127.4° | 126.4° |
| N22 | C23 | O25 | 122.8° | 125.0° |
| C23 | O25 | C26 | 112.1° | 118.0° |
| O25 | C26 | C27 | 120.3° | 119.9° |
| O25 | C26 | C31 | 119.4° | 120.0° |
| C27 | C26 | C31 | 120.3° | 120.1° |
| C26 | C27 | C28 | 120.9° | 120.2° |
| C26 | C27 | H27 | 119.5° | 120.0° |
| C26 | C31 | C30 | 121.0° | 119.8° |
| C26 | C31 | H31 | 119.5° | 120.1° |
| C27 | C28 | C29 | 120.8° | 120.2° |
| C28 | C27 | H27 | 119.6° | 119.8° |
| C27 | C28 | H28 | 119.6° | 120.0° |
| C28 | C29 | C30 | 118.5° | 119.9° |
| C28 | C29 | C32 | 120.7° | 120.0° |
| C29 | C28 | H28 | 119.6° | 119.8° |
| C30 | C29 | C32 | 120.8° | 120.1° |
| C29 | C30 | C31 | 118.5° | 119.8° |
| C29 | C30 | C18 | 121.0° | 120.1° |
| C29 | C32 | H321 | 109.5° | 109.5° |
| C29 | C32 | H322 | 109.5° | 109.4° |
| C29 | C32 | H323 | 109.5° | 109.4° |
| C31 | C30 | C18 | 120.5° | 120.1° |
| C30 | C31 | H31 | 119.5° | 120.1° |
| C30 | C18 | O19 | 120.0° | 120.0° |
| C30 | C18 | O20 | 119.7° | 120.0° |
| C9 | C8 | H8 | 126.8° | 126.5° |
| C8 | C9 | H9 | 125.2° | 125.0° |
| O19 | C18 | O20 | 120.3° | 120.0° |
| C18 | O19 | H19 | 109.5° | 117.0° |
| H11C | C1 | H12C | 109.4° | 109.5° |
| H11C | C1 | H13C | 109.5° | 109.5° |
| H12C | C1 | H13C | 109.5° | 109.5° |
| H321 | C32 | H322 | 109.5° | 109.5° |
| H321 | C32 | H323 | 109.5° | 109.5° |
| H322 | C32 | H323 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | C6 | C5 | C8 | 179.7° | 179.7° |
| C6 | C21 | C2 | H21 | 180.0° | 179.9° |
| C21 | C6 | C5 | N7 | 179.8° | 180.0° |
| C21 | C6 | C5 | C4 | 0.2° | 0.0° |
| C6 | C21 | C2 | C3 | 0.4° | 0.1° |
| C6 | C21 | C2 | C7 | 179.9° | 180.0° |
| C21 | C6 | C8 | C9 | 179.8° | 179.9° |
| C21 | C6 | C8 | H8 | 0.2° | 0.1° |
| C5 | C6 | C21 | C2 | 0.5° | 0.0° |
| C6 | C5 | N7 | C4 | 180.0° | 179.9° |
| C6 | C5 | N7 | C1 | 180.0° | 180.0° |
| C6 | C5 | N7 | C9 | 0.0° | 0.0° |
| C6 | C5 | C4 | C3 | 0.2° | 0.0° |
| C5 | C6 | C8 | C9 | 0.1° | 0.4° |
| C5 | C6 | C21 | H21 | 179.5° | 180.0° |
| C5 | C6 | C8 | H8 | 179.9° | 179.7° |
| C6 | C5 | C4 | H4 | 179.8° | 180.0° |
| C8 | C6 | C21 | C2 | 179.9° | 179.6° |
| C8 | C6 | C5 | N7 | 0.1° | 0.3° |
| C8 | C6 | C5 | C4 | 179.9° | 179.7° |
| C6 | C8 | C9 | N7 | 0.1° | 0.5° |
| C6 | C8 | C9 | H8 | 180.0° | 179.8° |
| C8 | C6 | C21 | H21 | 0.1° | 0.4° |
| C6 | C8 | C9 | H9 | 179.9° | 179.8° |
| C21 | C2 | C3 | C4 | 0.1° | 0.1° |
| C21 | C2 | C3 | C7 | 179.7° | 180.0° |
| C21 | C2 | C7 | C10 | 62.0° | 50.0° |
| C21 | C2 | C7 | C14 | 119.0° | 129.7° |
| C21 | C2 | C3 | H3 | 179.9° | 180.0° |
| C5 | N7 | C1 | C9 | 180.0° | 180.0° |
| N7 | C5 | C4 | C3 | 179.9° | 180.0° |
| C5 | N7 | C9 | C8 | 0.1° | 0.3° |
| N7 | C5 | C4 | H4 | 0.2° | 0.1° |
| C5 | N7 | C1 | H11C | 180.0° | 90.0° |
| C5 | N7 | C1 | H12C | 60.0° | 150.0° |
| C5 | N7 | C1 | H13C | 60.0° | 30.0° |
| C5 | N7 | C9 | H9 | 179.9° | 180.0° |
| C4 | C5 | N7 | C1 | 0.0° | 0.0° |
| C4 | C5 | N7 | C9 | 180.0° | 180.0° |
| C5 | C4 | C3 | H4 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 0.2° | 0.0° |
| C5 | C4 | C3 | H3 | 179.8° | 180.0° |
| C1 | N7 | C9 | C8 | 179.9° | 179.7° |
| N7 | C1 | H11C | H12C | 120.0° | 120.0° |
| N7 | C1 | H11C | H13C | 120.0° | 120.0° |
| N7 | C1 | H12C | H13C | 120.0° | 120.0° |
| C1 | N7 | C9 | H9 | 0.1° | 0.0° |
| N7 | C9 | C8 | H9 | 180.0° | 179.7° |
| N7 | C9 | C8 | H8 | 179.9° | 179.7° |
| C9 | N7 | C1 | H11C | 0.0° | 90.0° |
| C9 | N7 | C1 | H12C | 120.0° | 30.0° |
| C9 | N7 | C1 | H13C | 120.0° | 150.0° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | C7 | 179.7° | 180.0° |
| C3 | C2 | C7 | C10 | 118.4° | 130.0° |
| C3 | C2 | C7 | C14 | 60.6° | 50.3° |
| C3 | C2 | C21 | H21 | 179.5° | 180.0° |
| C2 | C3 | C4 | H4 | 179.8° | 180.0° |
| C2 | C7 | C10 | C14 | 179.0° | 179.7° |
| C2 | C7 | C10 | C11 | 179.6° | 180.0° |
| C2 | C7 | C10 | CL1 | 0.9° | 0.0° |
| C2 | C7 | C14 | C13 | 179.4° | 179.7° |
| C7 | C2 | C21 | H21 | 0.1° | 0.0° |
| C7 | C2 | C3 | H3 | 0.3° | 0.0° |
| C2 | C7 | C14 | H14 | 0.6° | 0.0° |
| C7 | C10 | C11 | CL1 | 179.5° | 180.0° |
| C7 | C10 | C11 | C12 | 0.5° | 0.0° |
| C10 | C7 | C14 | C13 | 0.4° | 0.6° |
| C10 | C7 | C14 | H14 | 179.6° | 179.7° |
| C7 | C10 | C11 | H11 | 179.5° | 180.0° |
| C14 | C7 | C10 | C11 | 0.6° | 0.3° |
| C14 | C7 | C10 | CL1 | 179.9° | 179.7° |
| C7 | C14 | C13 | C12 | 0.1° | 0.6° |
| C7 | C14 | C13 | H14 | 180.0° | 179.7° |
| C7 | C14 | C13 | N22 | 179.7° | 179.8° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.2° | 0.0° |
| C10 | C11 | C12 | N21 | 180.0° | 180.0° |
| CL1 | C10 | C11 | C12 | 180.0° | 180.0° |
| CL1 | C10 | C11 | H11 | 0.0° | 0.0° |
| C11 | C12 | C13 | N21 | 179.9° | 180.0° |
| C11 | C12 | C13 | C14 | 0.0° | 0.3° |
| C11 | C12 | C13 | N22 | 179.9° | 180.0° |
| C11 | C12 | N21 | C23 | 179.8° | 180.0° |
| C11 | C12 | N21 | HA | 0.2° | 0.1° |
| C12 | C13 | C14 | N22 | 179.9° | 179.6° |
| C13 | C12 | N21 | C23 | 0.0° | 0.0° |
| C12 | C13 | N22 | C23 | 0.1° | 0.0° |
| C12 | C13 | C14 | H14 | 179.9° | 179.7° |
| C13 | C12 | C11 | H11 | 179.8° | 180.0° |
| C13 | C12 | N21 | HA | 180.0° | 179.9° |
| N21 | C12 | C13 | C14 | 179.9° | 179.7° |
| N21 | C12 | C13 | N22 | 0.0° | 0.0° |
| C12 | N21 | C23 | HA | 180.0° | 179.9° |
| C12 | N21 | C23 | N22 | 0.1° | 0.1° |
| C12 | N21 | C23 | O25 | 179.8° | 180.0° |
| N21 | C12 | C11 | H11 | 0.0° | 0.0° |
| C14 | C13 | N22 | C23 | 179.8° | 179.7° |
| C13 | N22 | C23 | N21 | 0.1° | 0.1° |
| C13 | N22 | C23 | O25 | 179.8° | 180.0° |
| N22 | C13 | C14 | H14 | 0.2° | 0.1° |
| N21 | C23 | N22 | O25 | 179.7° | 179.9° |
| N21 | C23 | O25 | C26 | 153.7° | 175.2° |
| N22 | C23 | O25 | C26 | 26.6° | 4.7° |
| N22 | C23 | N21 | HA | 179.9° | 180.0° |
| C23 | O25 | C26 | C27 | 84.5° | 78.2° |
| C23 | O25 | C26 | C31 | 96.4° | 102.1° |
| O25 | C23 | N21 | HA | 0.2° | 0.1° |
| O25 | C26 | C27 | C31 | 179.1° | 179.7° |
| O25 | C26 | C27 | C28 | 179.5° | 180.0° |
| O25 | C26 | C31 | C30 | 179.6° | 179.7° |
| O25 | C26 | C27 | H27 | 0.5° | 0.0° |
| O25 | C26 | C31 | H31 | 0.4° | 0.0° |
| C26 | C27 | C28 | H27 | 180.0° | 180.0° |
| C26 | C27 | C28 | C29 | 0.2° | 0.1° |
| C27 | C26 | C31 | C30 | 0.5° | 0.5° |
| C27 | C26 | C31 | H31 | 179.5° | 179.8° |
| C26 | C27 | C28 | H28 | 179.9° | 180.0° |
| C31 | C26 | C27 | C28 | 0.4° | 0.2° |
| C26 | C31 | C30 | C29 | 0.3° | 0.5° |
| C26 | C31 | C30 | H31 | 180.0° | 179.7° |
| C26 | C31 | C30 | C18 | 179.7° | 179.7° |
| C31 | C26 | C27 | H27 | 179.6° | 179.8° |
| C27 | C28 | C29 | H28 | 180.0° | 179.9° |
| C27 | C28 | C29 | C30 | 0.1° | 0.1° |
| C27 | C28 | C29 | C32 | 179.9° | 180.0° |
| C28 | C29 | C30 | C32 | 180.0° | 179.9° |
| C28 | C29 | C30 | C31 | 0.0° | 0.2° |
| C28 | C29 | C30 | C18 | 180.0° | 180.0° |
| C29 | C28 | C27 | H27 | 179.9° | 179.9° |
| C28 | C29 | C32 | H321 | 90.0° | 97.0° |
| C28 | C29 | C32 | H322 | 150.0° | 143.0° |
| C28 | C29 | C32 | H323 | 30.0° | 23.0° |
| C29 | C30 | C31 | C18 | 180.0° | 179.8° |
| C29 | C30 | C18 | O19 | 93.7° | 174.0° |
| C29 | C30 | C18 | O20 | 86.4° | 6.0° |
| C29 | C30 | C31 | H31 | 179.7° | 179.8° |
| C30 | C29 | C28 | H28 | 179.9° | 180.0° |
| C30 | C29 | C32 | H321 | 90.0° | 82.9° |
| C30 | C29 | C32 | H322 | 30.0° | 37.1° |
| C30 | C29 | C32 | H323 | 150.0° | 157.1° |
| C32 | C29 | C30 | C31 | 180.0° | 179.7° |
| C32 | C29 | C30 | C18 | 0.0° | 0.1° |
| C32 | C29 | C28 | H28 | 0.1° | 0.1° |
| C29 | C32 | H321 | H322 | 120.0° | 120.0° |
| C29 | C32 | H321 | H323 | 120.0° | 120.0° |
| C29 | C32 | H322 | H323 | 120.0° | 119.9° |
| C31 | C30 | C18 | O19 | 86.3° | 6.2° |
| C31 | C30 | C18 | O20 | 93.6° | 173.8° |
| C30 | C18 | O19 | O20 | 179.9° | 180.0° |
| C18 | C30 | C31 | H31 | 0.3° | 0.0° |
| C30 | C18 | O19 | H19 | 179.9° | 180.0° |
| O20 | C18 | O19 | H19 | 0.0° | 0.0° |
| H8 | C8 | C9 | H9 | 0.1° | 0.0° |
| H4 | C4 | C3 | H3 | 0.2° | 0.0° |
| H11C | C1 | H12C | H13C | 120.0° | 120.1° |
| H27 | C27 | C28 | H28 | 0.1° | 0.0° |
| H321 | C32 | H322 | H323 | 120.0° | 120.1° |
