JYO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C28 | C29 | doub | 1.38Å | 1.40Å | Aromatic |
| C28 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| N13 | C12 | sing | 1.47Å | 1.45Å | |
| C29 | C30 | sing | 1.38Å | 1.39Å | Aromatic |
| C27 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.53Å | 1.51Å | |
| C30 | C25 | doub | 1.40Å | 1.41Å | Aromatic |
| C26 | C25 | sing | 1.40Å | 1.39Å | Aromatic |
| C25 | C1 | sing | 1.48Å | 1.49Å | |
| C11 | C6 | sing | 1.53Å | 1.53Å | |
| F22 | C21 | sing | 1.40Å | 1.31Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C6 | N5 | sing | 1.47Å | 1.50Å | |
| F24 | C21 | sing | 1.40Å | 1.30Å | |
| C7 | N8 | sing | 1.46Å | 1.47Å | |
| C21 | F23 | sing | 1.40Å | 1.31Å | |
| C21 | O20 | sing | 1.43Å | 1.41Å | |
| C1 | N5 | sing | 1.35Å | 1.35Å | Aromatic |
| C1 | C3 | doub | 1.39Å | 1.49Å | Aromatic |
| N5 | C4 | sing | 1.39Å | 1.33Å | Aromatic |
| O20 | C18 | sing | 1.36Å | 1.34Å | |
| N8 | C9 | doub | 1.31Å | 1.27Å | |
| C19 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C9 | sing | 1.47Å | 1.47Å | |
| C4 | C2 | doub | 1.35Å | 1.37Å | Aromatic |
| C3 | C10 | sing | 1.48Å | 1.49Å | |
| C3 | C2 | sing | 1.41Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.38Å | Aromatic |
| C9 | O14 | sing | 1.35Å | 1.33Å | |
| C10 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| O14 | HO14 | sing | 0.97Å | 0.95Å | |
| N13 | HN12 | sing | 1.01Å | 1.00Å | |
| N13 | HN11 | sing | 1.01Å | 1.00Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C30 | H30 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C29 | C28 | C27 | 119.4° | 120.3° |
| C28 | C29 | C30 | 120.1° | 120.2° |
| C29 | C28 | H28 | 120.3° | 119.8° |
| C28 | C29 | H29 | 119.9° | 119.9° |
| C28 | C27 | C26 | 120.7° | 120.2° |
| C28 | C27 | H27 | 119.7° | 119.9° |
| C27 | C28 | H28 | 120.3° | 119.9° |
| N13 | C12 | C11 | 110.5° | 109.5° |
| N13 | C12 | H122 | 109.2° | 109.5° |
| N13 | C12 | H121 | 109.2° | 109.4° |
| C12 | N13 | HN12 | 109.5° | 111.0° |
| C12 | N13 | HN11 | 109.5° | 111.0° |
| C29 | C30 | C25 | 120.3° | 119.8° |
| C30 | C29 | H29 | 120.0° | 119.9° |
| C29 | C30 | H30 | 119.8° | 120.1° |
| C27 | C26 | C25 | 119.9° | 119.8° |
| C27 | C26 | H26 | 120.0° | 120.1° |
| C26 | C27 | H27 | 119.6° | 119.9° |
| C12 | C11 | C6 | 114.0° | 109.4° |
| C12 | C11 | H112 | 108.3° | 109.5° |
| C12 | C11 | H111 | 108.3° | 109.5° |
| C11 | C12 | H122 | 109.2° | 109.5° |
| C11 | C12 | H121 | 109.2° | 109.5° |
| C30 | C25 | C26 | 119.5° | 119.7° |
| C30 | C25 | C1 | 119.4° | 120.1° |
| C25 | C30 | H30 | 119.8° | 120.2° |
| C26 | C25 | C1 | 121.1° | 120.2° |
| C25 | C26 | H26 | 120.0° | 120.1° |
| C25 | C1 | N5 | 127.2° | 126.1° |
| C25 | C1 | C3 | 125.6° | 126.1° |
| C11 | C6 | C7 | 103.9° | 109.6° |
| C11 | C6 | N5 | 111.6° | 109.9° |
| C11 | C6 | H6 | 110.1° | 109.7° |
| C6 | C11 | H112 | 108.3° | 109.5° |
| C6 | C11 | H111 | 108.3° | 109.4° |
| F22 | C21 | F24 | 110.0° | 109.5° |
| F22 | C21 | F23 | 110.7° | 109.5° |
| F22 | C21 | O20 | 110.4° | 109.4° |
| C7 | C6 | N5 | 110.4° | 108.6° |
| C6 | C7 | N8 | 108.2° | 112.8° |
| C7 | C6 | H6 | 110.1° | 109.5° |
| C6 | C7 | H72 | 109.8° | 108.8° |
| C6 | C7 | H71 | 109.8° | 108.7° |
| C6 | N5 | C1 | 131.5° | 130.4° |
| C6 | N5 | C4 | 120.2° | 120.9° |
| N5 | C6 | H6 | 110.6° | 109.3° |
| F24 | C21 | F23 | 108.3° | 109.5° |
| F24 | C21 | O20 | 106.6° | 109.5° |
| C7 | N8 | C9 | 126.8° | 123.1° |
| N8 | C7 | H72 | 109.8° | 109.1° |
| N8 | C7 | H71 | 109.8° | 108.6° |
| F23 | C21 | O20 | 110.7° | 109.5° |
| C21 | O20 | C18 | 122.6° | 117.0° |
| N5 | C1 | C3 | 107.2° | 107.9° |
| C1 | N5 | C4 | 108.3° | 108.7° |
| C1 | C3 | C10 | 130.0° | 126.4° |
| C1 | C3 | C2 | 104.7° | 107.2° |
| N5 | C4 | C9 | 120.8° | 120.3° |
| N5 | C4 | C2 | 112.2° | 108.8° |
| O20 | C18 | C19 | 120.8° | 120.0° |
| O20 | C18 | C17 | 117.1° | 120.0° |
| N8 | C9 | C4 | 116.5° | 116.8° |
| N8 | C9 | O14 | 122.4° | 121.6° |
| C18 | C19 | C10 | 119.5° | 119.8° |
| C19 | C18 | C17 | 122.1° | 120.0° |
| C18 | C19 | H19 | 120.2° | 120.1° |
| C19 | C10 | C3 | 123.2° | 120.1° |
| C19 | C10 | C15 | 118.4° | 119.8° |
| C10 | C19 | H19 | 120.3° | 120.1° |
| C9 | C4 | C2 | 127.0° | 130.9° |
| C4 | C9 | O14 | 121.2° | 121.6° |
| C4 | C2 | C3 | 107.5° | 107.4° |
| C4 | C2 | H2 | 126.2° | 126.3° |
| C10 | C3 | C2 | 125.3° | 126.4° |
| C3 | C10 | C15 | 118.4° | 120.1° |
| C3 | C2 | H2 | 126.3° | 126.3° |
| C18 | C17 | C16 | 118.7° | 120.2° |
| C18 | C17 | H17 | 120.7° | 119.9° |
| C9 | O14 | HO14 | 109.5° | 114.0° |
| C10 | C15 | C16 | 121.2° | 120.0° |
| C10 | C15 | H15 | 119.4° | 120.0° |
| C17 | C16 | C15 | 120.2° | 120.2° |
| C16 | C17 | H17 | 120.6° | 119.9° |
| C17 | C16 | H16 | 119.9° | 119.9° |
| C16 | C15 | H15 | 119.4° | 120.0° |
| C15 | C16 | H16 | 119.9° | 119.9° |
| H72 | C7 | H71 | 109.5° | 108.7° |
| H112 | C11 | H111 | 109.5° | 109.5° |
| H122 | C12 | H121 | 109.5° | 109.5° |
| HN12 | N13 | HN11 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C29 | C28 | C27 | H28 | 180.0° | 179.8° |
| C28 | C29 | C30 | H29 | 180.0° | 179.8° |
| C29 | C28 | C27 | C26 | 1.3° | 0.1° |
| C28 | C29 | C30 | C25 | 2.0° | 0.5° |
| C29 | C28 | C27 | H27 | 178.7° | 180.0° |
| C28 | C29 | C30 | H30 | 178.0° | 180.0° |
| C27 | C28 | C29 | C30 | 0.0° | 0.2° |
| C28 | C27 | C26 | H27 | 180.0° | 179.8° |
| C28 | C27 | C26 | C25 | 0.7° | 0.1° |
| C28 | C27 | C26 | H26 | 179.3° | 179.7° |
| C27 | C28 | C29 | H29 | 180.0° | 180.0° |
| N13 | C12 | C11 | H122 | 120.2° | 120.0° |
| N13 | C12 | C11 | H121 | 120.2° | 120.0° |
| N13 | C12 | C11 | C6 | 95.7° | 180.0° |
| N13 | C12 | C11 | H112 | 25.0° | 60.0° |
| N13 | C12 | C11 | H111 | 143.6° | 60.1° |
| N13 | C12 | H122 | H121 | 119.5° | 120.0° |
| C12 | N13 | HN12 | HN11 | 120.0° | 123.9° |
| C29 | C30 | C25 | H30 | 180.0° | 179.5° |
| C29 | C30 | C25 | C26 | 2.7° | 0.5° |
| C29 | C30 | C25 | C1 | 179.1° | 179.4° |
| C30 | C29 | C28 | H28 | 180.0° | 180.0° |
| C27 | C26 | C25 | C30 | 1.3° | 0.2° |
| C27 | C26 | C25 | H26 | 180.0° | 179.8° |
| C27 | C26 | C25 | C1 | 179.5° | 179.8° |
| C26 | C27 | C28 | H28 | 178.6° | 179.6° |
| C12 | C11 | C6 | H112 | 120.7° | 120.1° |
| C12 | C11 | C6 | H111 | 120.7° | 120.0° |
| C12 | C11 | C6 | C7 | 157.2° | 66.1° |
| C12 | C11 | C6 | N5 | 83.9° | 174.5° |
| C12 | C11 | C6 | H6 | 39.3° | 54.3° |
| C12 | C11 | H112 | H111 | 117.9° | 120.0° |
| C11 | C12 | H122 | H121 | 119.5° | 120.0° |
| C11 | C12 | N13 | HN12 | 180.0° | 56.1° |
| C11 | C12 | N13 | HN11 | 60.0° | 180.0° |
| C30 | C25 | C26 | C1 | 178.1° | 180.0° |
| C30 | C25 | C1 | N5 | 65.3° | 124.7° |
| C30 | C25 | C1 | C3 | 114.3° | 55.3° |
| C30 | C25 | C26 | H26 | 178.7° | 180.0° |
| C25 | C30 | C29 | H29 | 178.0° | 179.7° |
| C26 | C25 | C1 | N5 | 116.5° | 55.3° |
| C26 | C25 | C1 | C3 | 63.8° | 124.7° |
| C25 | C26 | C27 | H27 | 179.3° | 179.9° |
| C26 | C25 | C30 | H30 | 177.3° | 180.0° |
| C25 | C1 | N5 | C6 | 0.9° | 0.1° |
| C25 | C1 | N5 | C3 | 179.7° | 180.0° |
| C25 | C1 | N5 | C4 | 179.8° | 179.7° |
| C25 | C1 | C3 | C10 | 2.2° | 0.1° |
| C25 | C1 | C3 | C2 | 179.9° | 179.8° |
| C1 | C25 | C26 | H26 | 0.5° | 0.1° |
| C1 | C25 | C30 | H30 | 0.9° | 0.0° |
| C11 | C6 | C7 | N5 | 119.8° | 120.2° |
| C11 | C6 | C7 | H6 | 117.9° | 120.4° |
| C11 | C6 | N5 | H6 | 122.9° | 120.5° |
| C11 | C6 | C7 | N8 | 74.5° | 73.6° |
| C11 | C6 | N5 | C1 | 96.7° | 91.0° |
| C11 | C6 | N5 | C4 | 82.6° | 89.5° |
| C11 | C6 | C7 | H72 | 165.7° | 165.2° |
| C11 | C6 | C7 | H71 | 45.3° | 47.0° |
| C6 | C11 | H112 | H111 | 117.9° | 119.9° |
| C6 | C11 | C12 | H122 | 144.2° | 60.0° |
| C6 | C11 | C12 | H121 | 24.5° | 60.0° |
| F22 | C21 | F24 | F23 | 121.1° | 120.0° |
| F22 | C21 | F24 | O20 | 119.7° | 120.0° |
| F22 | C21 | F23 | O20 | 122.8° | 120.0° |
| F22 | C21 | O20 | C18 | 54.1° | 60.1° |
| C7 | C6 | N5 | H6 | 122.1° | 119.5° |
| C6 | C7 | N8 | H72 | 119.8° | 121.1° |
| C6 | C7 | N8 | H71 | 119.8° | 120.6° |
| C7 | C6 | N5 | C1 | 148.3° | 149.0° |
| C7 | C6 | N5 | C4 | 32.4° | 30.5° |
| C6 | C7 | N8 | C9 | 34.8° | 35.7° |
| C6 | C7 | H72 | H71 | 120.6° | 118.3° |
| C7 | C6 | C11 | H112 | 36.5° | 173.9° |
| C7 | C6 | C11 | H111 | 82.1° | 53.9° |
| N5 | C6 | C7 | N8 | 45.3° | 46.6° |
| C6 | N5 | C1 | C4 | 179.3° | 179.6° |
| C6 | N5 | C1 | C3 | 179.4° | 179.9° |
| C6 | N5 | C4 | C9 | 1.2° | 0.3° |
| C6 | N5 | C4 | C2 | 179.1° | 179.9° |
| N5 | C6 | C7 | H72 | 74.5° | 74.6° |
| N5 | C6 | C7 | H71 | 165.1° | 167.1° |
| N5 | C6 | C11 | H112 | 155.5° | 54.5° |
| N5 | C6 | C11 | H111 | 36.8° | 65.5° |
| F24 | C21 | F23 | O20 | 116.5° | 120.0° |
| F24 | C21 | O20 | C18 | 173.6° | 60.0° |
| C7 | N8 | C9 | C4 | 4.0° | 3.1° |
| C7 | N8 | C9 | O14 | 175.8° | 176.8° |
| N8 | C7 | C6 | H6 | 167.7° | 166.0° |
| N8 | C7 | H72 | H71 | 120.6° | 118.2° |
| F23 | C21 | O20 | C18 | 68.8° | 180.0° |
| C21 | O20 | C18 | C19 | 78.9° | 179.3° |
| C21 | O20 | C18 | C17 | 102.0° | 0.1° |
| C1 | N5 | C4 | C9 | 179.4° | 179.9° |
| C1 | N5 | C4 | C2 | 0.3° | 0.3° |
| N5 | C1 | C3 | C10 | 178.1° | 180.0° |
| N5 | C1 | C3 | C2 | 0.4° | 0.2° |
| C1 | N5 | C6 | H6 | 26.2° | 29.5° |
| C3 | C1 | N5 | C4 | 0.1° | 0.3° |
| C1 | C3 | C10 | C19 | 25.2° | 130.3° |
| C1 | C3 | C2 | C4 | 0.6° | 0.0° |
| C1 | C3 | C10 | C2 | 177.3° | 179.7° |
| C1 | C3 | C10 | C15 | 153.8° | 50.0° |
| C1 | C3 | C2 | H2 | 179.5° | 179.9° |
| N5 | C4 | C9 | N8 | 15.2° | 16.4° |
| N5 | C4 | C9 | C2 | 179.7° | 179.7° |
| N5 | C4 | C2 | C3 | 0.6° | 0.2° |
| N5 | C4 | C9 | O14 | 165.0° | 163.6° |
| C4 | N5 | C6 | H6 | 154.5° | 150.0° |
| N5 | C4 | C2 | H2 | 179.5° | 179.9° |
| O20 | C18 | C19 | C17 | 179.1° | 179.4° |
| O20 | C18 | C19 | C10 | 179.5° | 179.8° |
| O20 | C18 | C17 | C16 | 179.7° | 180.0° |
| O20 | C18 | C17 | H17 | 0.3° | 0.4° |
| O20 | C18 | C19 | H19 | 0.5° | 0.7° |
| N8 | C9 | C4 | O14 | 179.8° | 179.9° |
| N8 | C9 | C4 | C2 | 164.5° | 163.9° |
| C9 | N8 | C7 | H72 | 85.0° | 85.4° |
| C9 | N8 | C7 | H71 | 154.6° | 156.3° |
| N8 | C9 | O14 | HO14 | 0.0° | 0.1° |
| C18 | C19 | C10 | H19 | 180.0° | 179.6° |
| C18 | C19 | C10 | C3 | 179.4° | 179.7° |
| C18 | C19 | C10 | C15 | 0.4° | 0.1° |
| C19 | C18 | C17 | C16 | 1.2° | 0.6° |
| C19 | C18 | C17 | H17 | 178.8° | 179.8° |
| C19 | C10 | C3 | C15 | 179.0° | 179.7° |
| C19 | C10 | C3 | C2 | 157.5° | 49.4° |
| C10 | C19 | C18 | C17 | 0.4° | 0.4° |
| C19 | C10 | C15 | C16 | 0.6° | 0.3° |
| C19 | C10 | C15 | H15 | 179.4° | 179.7° |
| C9 | C4 | C2 | C3 | 179.1° | 179.9° |
| C9 | C4 | C2 | H2 | 0.9° | 0.2° |
| C4 | C9 | O14 | HO14 | 179.8° | 180.0° |
| C4 | C2 | C3 | C10 | 178.4° | 179.8° |
| C4 | C2 | C3 | H2 | 180.0° | 179.9° |
| C2 | C4 | C9 | O14 | 15.3° | 16.0° |
| C3 | C10 | C15 | C16 | 179.6° | 179.9° |
| C3 | C10 | C15 | H15 | 0.4° | 0.1° |
| C10 | C3 | C2 | H2 | 1.6° | 0.1° |
| C3 | C10 | C19 | H19 | 0.6° | 0.1° |
| C2 | C3 | C10 | C15 | 23.5° | 130.3° |
| C18 | C17 | C16 | H17 | 180.0° | 179.6° |
| C18 | C17 | C16 | C15 | 1.0° | 0.4° |
| C18 | C17 | C16 | H16 | 179.0° | 179.6° |
| C17 | C18 | C19 | H19 | 179.6° | 180.0° |
| C10 | C15 | C16 | C17 | 0.1° | 0.0° |
| C10 | C15 | C16 | H15 | 180.0° | 180.0° |
| C10 | C15 | C16 | H16 | 179.9° | 180.0° |
| C15 | C10 | C19 | H19 | 179.6° | 179.5° |
| C17 | C16 | C15 | H16 | 180.0° | 180.0° |
| C17 | C16 | C15 | H15 | 179.9° | 179.9° |
| C15 | C16 | C17 | H17 | 179.0° | 180.0° |
| H6 | C6 | C7 | H72 | 47.9° | 44.8° |
| H6 | C6 | C7 | H71 | 72.5° | 73.5° |
| H6 | C6 | C11 | H112 | 81.4° | 65.8° |
| H6 | C6 | C11 | H111 | 160.0° | 174.2° |
| H15 | C15 | C16 | H16 | 0.1° | 0.0° |
| H17 | C17 | C16 | H16 | 1.0° | 0.0° |
| H26 | C26 | C27 | H27 | 0.7° | 0.1° |
| H112 | C11 | C12 | H122 | 95.2° | 180.0° |
| H112 | C11 | C12 | H121 | 145.1° | 60.0° |
| H111 | C11 | C12 | H122 | 23.5° | 59.9° |
| H111 | C11 | C12 | H121 | 96.2° | 180.0° |
| H122 | C12 | N13 | HN12 | 59.8° | 63.9° |
| H122 | C12 | N13 | HN11 | 60.1° | 60.0° |
| H121 | C12 | N13 | HN12 | 59.9° | 176.1° |
| H121 | C12 | N13 | HN11 | 179.8° | 60.0° |
| H27 | C27 | C28 | H28 | 1.4° | 0.2° |
| H28 | C28 | C29 | H29 | 0.0° | 0.2° |
| H29 | C29 | C30 | H30 | 2.0° | 0.2° |
