I9O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N26 | C27 | sing | 1.35Å | 1.26Å | Aromatic |
| N26 | C25 | sing | 1.36Å | 1.42Å | Aromatic |
| C27 | N29 | doub | 1.31Å | 1.30Å | Aromatic |
| N29 | C31 | sing | 1.33Å | 1.32Å | Aromatic |
| C25 | C22 | sing | 1.51Å | 1.49Å | |
| C25 | C31 | doub | 1.35Å | 1.35Å | Aromatic |
| C22 | C19 | sing | 1.54Å | 1.55Å | |
| C31 | C32 | sing | 1.51Å | 1.50Å | |
| C32 | N18 | sing | 1.47Å | 1.49Å | |
| C19 | N18 | sing | 1.47Å | 1.49Å | |
| N18 | C15 | sing | 1.47Å | 1.47Å | |
| C9 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C8 | sing | 1.51Å | 1.53Å | |
| C11 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C2 | sing | 1.51Å | 1.53Å | |
| F3 | C2 | sing | 1.40Å | 1.36Å | |
| F1 | C2 | sing | 1.40Å | 1.36Å | |
| C2 | F4 | sing | 1.40Å | 1.36Å | |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C19 | H5 | sing | 1.09Å | 1.10Å | |
| C19 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C22 | H8 | sing | 1.09Å | 1.10Å | |
| C27 | H9 | sing | 1.08Å | 1.08Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| N26 | H13 | sing | 0.97Å | 1.00Å | |
| C32 | H15 | sing | 1.09Å | 1.10Å | |
| C32 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C27 | N26 | C25 | 109.6° | 107.0° |
| N26 | C27 | N29 | 109.6° | 108.8° |
| N26 | C27 | H9 | 125.2° | 125.6° |
| C27 | N26 | H13 | 125.2° | 126.5° |
| N26 | C25 | C22 | 130.8° | 129.3° |
| N26 | C25 | C31 | 102.0° | 107.1° |
| C25 | N26 | H13 | 125.2° | 126.5° |
| C27 | N29 | C31 | 108.9° | 109.2° |
| N29 | C27 | H9 | 125.2° | 125.6° |
| N29 | C31 | C25 | 109.8° | 107.9° |
| N29 | C31 | C32 | 128.0° | 128.8° |
| C22 | C25 | C31 | 127.1° | 123.5° |
| C25 | C22 | C19 | 107.2° | 107.8° |
| C25 | C22 | H7 | 110.0° | 109.8° |
| C25 | C22 | H8 | 110.0° | 109.8° |
| C25 | C31 | C32 | 122.2° | 123.2° |
| C22 | C19 | N18 | 110.5° | 109.6° |
| C22 | C19 | H5 | 109.2° | 109.4° |
| C22 | C19 | H6 | 109.2° | 109.5° |
| C19 | C22 | H7 | 110.0° | 109.8° |
| C19 | C22 | H8 | 110.0° | 109.8° |
| C31 | C32 | N18 | 108.9° | 108.3° |
| C31 | C32 | H15 | 109.6° | 109.6° |
| C31 | C32 | H16 | 109.6° | 109.7° |
| C32 | N18 | C19 | 114.0° | 111.5° |
| C32 | N18 | C15 | 108.1° | 111.0° |
| N18 | C32 | H15 | 109.6° | 109.7° |
| N18 | C32 | H16 | 109.6° | 109.7° |
| C19 | N18 | C15 | 112.9° | 111.0° |
| N18 | C19 | H5 | 109.2° | 109.4° |
| N18 | C19 | H6 | 109.2° | 109.5° |
| N18 | C15 | C8 | 116.8° | 109.5° |
| N18 | C15 | H3 | 107.6° | 109.4° |
| N18 | C15 | H4 | 107.6° | 109.5° |
| C11 | C9 | C8 | 119.6° | 120.0° |
| C9 | C11 | C13 | 119.9° | 120.0° |
| C9 | C11 | H1 | 120.0° | 120.0° |
| C11 | C9 | H11 | 120.2° | 120.1° |
| C9 | C8 | C15 | 121.9° | 120.0° |
| C9 | C8 | C6 | 120.1° | 120.0° |
| C8 | C9 | H11 | 120.2° | 120.0° |
| C15 | C8 | C6 | 118.1° | 120.0° |
| C8 | C15 | H3 | 107.6° | 109.5° |
| C8 | C15 | H4 | 107.6° | 109.5° |
| C11 | C13 | C5 | 120.5° | 120.0° |
| C13 | C11 | H1 | 120.1° | 120.0° |
| C11 | C13 | H2 | 119.8° | 120.0° |
| C8 | C6 | C5 | 120.7° | 120.0° |
| C8 | C6 | H10 | 119.6° | 120.0° |
| C13 | C5 | C6 | 119.2° | 119.9° |
| C13 | C5 | C2 | 121.4° | 120.0° |
| C5 | C13 | H2 | 119.8° | 120.0° |
| C6 | C5 | C2 | 119.4° | 120.0° |
| C5 | C6 | H10 | 119.6° | 120.0° |
| C5 | C2 | F3 | 111.4° | 109.4° |
| C5 | C2 | F1 | 110.5° | 109.4° |
| C5 | C2 | F4 | 108.5° | 109.4° |
| F3 | C2 | F1 | 108.2° | 109.5° |
| F3 | C2 | F4 | 108.8° | 109.5° |
| F1 | C2 | F4 | 109.5° | 109.5° |
| H3 | C15 | H4 | 109.5° | 109.5° |
| H5 | C19 | H6 | 109.5° | 109.4° |
| H7 | C22 | H8 | 109.5° | 109.8° |
| H15 | C32 | H16 | 109.4° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C27 | N26 | C25 | H13 | 180.0° | 180.0° |
| N26 | C27 | N29 | H9 | 180.0° | 179.9° |
| N26 | C27 | N29 | C31 | 0.4° | 0.0° |
| C27 | N26 | C25 | C22 | 180.0° | 179.9° |
| C27 | N26 | C25 | C31 | 0.3° | 0.1° |
| C25 | N26 | C27 | N29 | 0.4° | 0.0° |
| N26 | C25 | C31 | N29 | 0.1° | 0.1° |
| N26 | C25 | C22 | C31 | 179.6° | 180.0° |
| N26 | C25 | C22 | C19 | 164.7° | 164.3° |
| N26 | C25 | C31 | C32 | 179.9° | 179.7° |
| N26 | C25 | C22 | H7 | 75.6° | 44.7° |
| N26 | C25 | C22 | H8 | 45.1° | 76.1° |
| C25 | N26 | C27 | H9 | 179.6° | 179.9° |
| C27 | N29 | C31 | C25 | 0.1° | 0.1° |
| C27 | N29 | C31 | C32 | 179.6° | 179.7° |
| N29 | C27 | N26 | H13 | 179.6° | 180.0° |
| N29 | C31 | C25 | C22 | 179.8° | 179.9° |
| N29 | C31 | C25 | C32 | 179.8° | 179.8° |
| N29 | C31 | C32 | N18 | 165.3° | 163.3° |
| C31 | N29 | C27 | H9 | 179.7° | 180.0° |
| N29 | C31 | C32 | H15 | 74.8° | 43.5° |
| N29 | C31 | C32 | H16 | 45.4° | 77.0° |
| C25 | C22 | C19 | H7 | 119.7° | 119.6° |
| C25 | C22 | C19 | H8 | 119.6° | 119.6° |
| C22 | C25 | C31 | C32 | 0.4° | 0.3° |
| C25 | C22 | C19 | N18 | 44.9° | 48.9° |
| C25 | C22 | C19 | H5 | 165.1° | 168.9° |
| C25 | C22 | C19 | H6 | 75.3° | 71.2° |
| C25 | C22 | H7 | H8 | 121.0° | 120.8° |
| C22 | C25 | N26 | H13 | 0.0° | 0.1° |
| C31 | C25 | C22 | C19 | 14.9° | 15.6° |
| C25 | C31 | C32 | N18 | 14.4° | 16.5° |
| C31 | C25 | C22 | H7 | 104.7° | 135.3° |
| C31 | C25 | C22 | H8 | 134.6° | 103.9° |
| C31 | C25 | N26 | H13 | 179.7° | 179.9° |
| C25 | C31 | C32 | H15 | 105.5° | 136.2° |
| C25 | C31 | C32 | H16 | 134.4° | 103.3° |
| C22 | C19 | N18 | C32 | 65.7° | 71.3° |
| C22 | C19 | N18 | H5 | 120.2° | 120.0° |
| C22 | C19 | N18 | H6 | 120.2° | 120.1° |
| C22 | C19 | N18 | C15 | 170.5° | 164.4° |
| C22 | C19 | H5 | H6 | 119.6° | 119.9° |
| C19 | C22 | H7 | H8 | 121.0° | 120.8° |
| C31 | C32 | N18 | H15 | 119.9° | 119.7° |
| C31 | C32 | N18 | H16 | 119.9° | 119.7° |
| C31 | C32 | N18 | C19 | 47.1° | 51.4° |
| C31 | C32 | N18 | C15 | 173.6° | 175.7° |
| C31 | C32 | H15 | H16 | 120.3° | 120.5° |
| C32 | N18 | C19 | C15 | 123.9° | 124.3° |
| C32 | N18 | C15 | C8 | 166.3° | 65.4° |
| C32 | N18 | C15 | H3 | 72.7° | 54.6° |
| C32 | N18 | C15 | H4 | 45.2° | 174.6° |
| C32 | N18 | C19 | H5 | 174.2° | 168.7° |
| C32 | N18 | C19 | H6 | 54.5° | 48.7° |
| N18 | C32 | H15 | H16 | 120.2° | 120.6° |
| C19 | N18 | C15 | C8 | 66.6° | 170.0° |
| C19 | N18 | C15 | H3 | 54.4° | 70.0° |
| C19 | N18 | C15 | H4 | 172.3° | 50.0° |
| N18 | C19 | H5 | H6 | 119.5° | 119.9° |
| N18 | C19 | C22 | H7 | 74.8° | 168.5° |
| N18 | C19 | C22 | H8 | 164.5° | 70.7° |
| C19 | N18 | C32 | H15 | 72.8° | 171.1° |
| C19 | N18 | C32 | H16 | 167.1° | 68.3° |
| N18 | C15 | C8 | C9 | 68.7° | 89.7° |
| N18 | C15 | C8 | H3 | 121.1° | 120.0° |
| N18 | C15 | C8 | H4 | 121.1° | 120.0° |
| N18 | C15 | C8 | C6 | 112.3° | 90.0° |
| N18 | C15 | H3 | H4 | 116.7° | 120.0° |
| C15 | N18 | C19 | H5 | 50.3° | 44.4° |
| C15 | N18 | C19 | H6 | 69.4° | 75.6° |
| C15 | N18 | C32 | H15 | 53.6° | 64.6° |
| C15 | N18 | C32 | H16 | 66.5° | 56.0° |
| C11 | C9 | C8 | H11 | 180.0° | 179.4° |
| C11 | C9 | C8 | C15 | 179.3° | 179.7° |
| C9 | C11 | C13 | H1 | 180.0° | 179.7° |
| C11 | C9 | C8 | C6 | 0.4° | 0.6° |
| C9 | C11 | C13 | C5 | 0.1° | 0.2° |
| C9 | C11 | C13 | H2 | 179.9° | 179.8° |
| C9 | C8 | C15 | C6 | 178.9° | 179.7° |
| C8 | C9 | C11 | C13 | 0.1° | 0.6° |
| C9 | C8 | C6 | C5 | 0.5° | 0.4° |
| C8 | C9 | C11 | H1 | 179.9° | 179.7° |
| C9 | C8 | C15 | H3 | 170.2° | 30.3° |
| C9 | C8 | C15 | H4 | 52.3° | 150.3° |
| C9 | C8 | C6 | H10 | 179.5° | 179.7° |
| C15 | C8 | C6 | C5 | 179.4° | 179.9° |
| C8 | C15 | H3 | H4 | 116.6° | 120.1° |
| C15 | C8 | C6 | H10 | 0.5° | 0.0° |
| C15 | C8 | C9 | H11 | 0.7° | 0.3° |
| C11 | C13 | C5 | H2 | 180.0° | 180.0° |
| C11 | C13 | C5 | C6 | 0.0° | 0.0° |
| C11 | C13 | C5 | C2 | 179.8° | 180.0° |
| C13 | C11 | C9 | H11 | 179.9° | 180.0° |
| C8 | C6 | C5 | C13 | 0.3° | 0.0° |
| C8 | C6 | C5 | H10 | 180.0° | 179.9° |
| C8 | C6 | C5 | C2 | 179.9° | 180.0° |
| C6 | C8 | C15 | H3 | 8.8° | 150.1° |
| C6 | C8 | C15 | H4 | 126.6° | 30.0° |
| C6 | C8 | C9 | H11 | 179.6° | 180.0° |
| C13 | C5 | C6 | C2 | 179.8° | 180.0° |
| C13 | C5 | C2 | F3 | 140.2° | 120.0° |
| C13 | C5 | C2 | F1 | 19.9° | 120.0° |
| C13 | C5 | C2 | F4 | 100.1° | 0.0° |
| C5 | C13 | C11 | H1 | 179.9° | 180.0° |
| C13 | C5 | C6 | H10 | 179.7° | 180.0° |
| C6 | C5 | C2 | F3 | 40.0° | 60.0° |
| C6 | C5 | C2 | F1 | 160.3° | 60.0° |
| C6 | C5 | C2 | F4 | 79.7° | 180.0° |
| C6 | C5 | C13 | H2 | 180.0° | 180.0° |
| C5 | C2 | F3 | F1 | 121.6° | 120.0° |
| C5 | C2 | F3 | F4 | 119.5° | 120.0° |
| C5 | C2 | F1 | F4 | 119.4° | 120.0° |
| C2 | C5 | C13 | H2 | 0.2° | 0.0° |
| C2 | C5 | C6 | H10 | 0.1° | 0.0° |
| F3 | C2 | F1 | F4 | 118.4° | 120.1° |
| H1 | C11 | C13 | H2 | 0.1° | 0.0° |
| H1 | C11 | C9 | H11 | 0.1° | 0.3° |
| H5 | C19 | C22 | H7 | 45.4° | 71.5° |
| H5 | C19 | C22 | H8 | 75.3° | 49.3° |
| H6 | C19 | C22 | H7 | 165.1° | 48.5° |
| H6 | C19 | C22 | H8 | 44.4° | 169.3° |
| H9 | C27 | N26 | H13 | 0.4° | 0.1° |
