3I5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.42Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | N14 | sing | 1.38Å | 1.37Å | Aromatic |
| C15 | C21 | doub | 1.41Å | 1.37Å | Aromatic |
| C18 | F19 | sing | 1.35Å | 1.36Å | |
| C18 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| N14 | C13 | sing | 1.37Å | 1.32Å | Aromatic |
| C21 | C20 | sing | 1.40Å | 1.42Å | Aromatic |
| C21 | C12 | sing | 1.46Å | 1.42Å | Aromatic |
| C13 | C12 | doub | 1.34Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.51Å | 1.54Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | N09 | sing | 1.46Å | 1.52Å | |
| C10 | C02 | sing | 1.51Å | 1.54Å | |
| N09 | C08 | sing | 1.35Å | 1.50Å | |
| O01 | C02 | doub | 1.21Å | 1.18Å | |
| C02 | N03 | sing | 1.35Å | 1.38Å | |
| C08 | O22 | doub | 1.21Å | 1.20Å | |
| C08 | C04 | sing | 1.51Å | 1.54Å | |
| N03 | C04 | sing | 1.48Å | 1.32Å | |
| N03 | C07 | sing | 1.46Å | 1.65Å | |
| C04 | C05 | sing | 1.55Å | 1.65Å | |
| C07 | C06 | sing | 1.56Å | 1.39Å | |
| C05 | C06 | sing | 1.55Å | 1.53Å | |
| C04 | H1 | sing | 1.09Å | 1.10Å | |
| C05 | H2 | sing | 1.09Å | 1.10Å | |
| C05 | H3 | sing | 1.09Å | 1.10Å | |
| C06 | H4 | sing | 1.09Å | 1.10Å | |
| C06 | H5 | sing | 1.09Å | 1.10Å | |
| C07 | H6 | sing | 1.09Å | 1.10Å | |
| C07 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C17 | H13 | sing | 1.08Å | 1.08Å | |
| C20 | H14 | sing | 1.08Å | 1.08Å | |
| N09 | H15 | sing | 0.97Å | 1.00Å | |
| N14 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C16 | C15 | 119.8° | 119.9° |
| C16 | C17 | C18 | 119.6° | 120.7° |
| C17 | C16 | H12 | 120.1° | 120.1° |
| C16 | C17 | H13 | 120.2° | 119.6° |
| C16 | C15 | N14 | 132.6° | 133.4° |
| C16 | C15 | C21 | 120.2° | 119.5° |
| C15 | C16 | H12 | 120.1° | 120.0° |
| C17 | C18 | F19 | 120.9° | 119.9° |
| C17 | C18 | C20 | 121.2° | 120.3° |
| C18 | C17 | H13 | 120.2° | 119.7° |
| N14 | C15 | C21 | 107.2° | 107.1° |
| C15 | N14 | C13 | 111.1° | 109.9° |
| C15 | N14 | H16 | 124.4° | 125.1° |
| C15 | C21 | C20 | 120.1° | 120.0° |
| C15 | C21 | C12 | 106.9° | 106.0° |
| F19 | C18 | C20 | 117.9° | 119.8° |
| C18 | C20 | C21 | 119.0° | 119.6° |
| C18 | C20 | H14 | 120.5° | 120.2° |
| N14 | C13 | C12 | 107.9° | 110.0° |
| N14 | C13 | H11 | 126.0° | 125.0° |
| C13 | N14 | H16 | 124.4° | 125.1° |
| C20 | C21 | C12 | 133.0° | 134.0° |
| C21 | C20 | H14 | 120.5° | 120.2° |
| C21 | C12 | C13 | 106.8° | 107.0° |
| C21 | C12 | C11 | 125.7° | 126.5° |
| C13 | C12 | C11 | 127.4° | 126.5° |
| C12 | C13 | H11 | 126.0° | 125.1° |
| C12 | C11 | C10 | 108.4° | 109.5° |
| C12 | C11 | H9 | 109.7° | 109.5° |
| C12 | C11 | H10 | 109.7° | 109.5° |
| C11 | C10 | N09 | 109.1° | 109.4° |
| C11 | C10 | C02 | 112.6° | 109.4° |
| C11 | C10 | H8 | 106.1° | 109.3° |
| C10 | C11 | H9 | 109.7° | 109.5° |
| C10 | C11 | H10 | 109.8° | 109.5° |
| N09 | C10 | C02 | 116.1° | 109.9° |
| C10 | N09 | C08 | 116.4° | 121.6° |
| N09 | C10 | H8 | 106.2° | 109.4° |
| C10 | N09 | H15 | 121.8° | 119.3° |
| C10 | C02 | O01 | 124.2° | 121.1° |
| C10 | C02 | N03 | 112.6° | 117.8° |
| C02 | C10 | H8 | 106.0° | 109.4° |
| N09 | C08 | O22 | 121.2° | 120.0° |
| N09 | C08 | C04 | 113.5° | 119.8° |
| C08 | N09 | H15 | 121.8° | 119.1° |
| O01 | C02 | N03 | 123.2° | 121.1° |
| C02 | N03 | C04 | 127.2° | 123.1° |
| C02 | N03 | C07 | 125.2° | 127.9° |
| O22 | C08 | C04 | 125.3° | 120.1° |
| C08 | C04 | N03 | 117.5° | 107.7° |
| C08 | C04 | C05 | 107.7° | 109.6° |
| C08 | C04 | H1 | 108.5° | 111.3° |
| C04 | N03 | C07 | 107.6° | 108.9° |
| N03 | C04 | C05 | 103.6° | 104.3° |
| N03 | C04 | H1 | 111.7° | 112.2° |
| N03 | C07 | C06 | 107.3° | 107.0° |
| N03 | C07 | H6 | 110.0° | 110.9° |
| N03 | C07 | H7 | 110.0° | 109.2° |
| C04 | C05 | C06 | 102.8° | 101.5° |
| C05 | C04 | H1 | 107.2° | 111.4° |
| C04 | C05 | H2 | 111.1° | 111.0° |
| C04 | C05 | H3 | 111.1° | 111.0° |
| C07 | C06 | C05 | 107.0° | 102.4° |
| C07 | C06 | H4 | 110.1° | 110.1° |
| C07 | C06 | H5 | 110.1° | 112.1° |
| C06 | C07 | H6 | 110.0° | 109.9° |
| C06 | C07 | H7 | 110.0° | 109.9° |
| C06 | C05 | H2 | 111.1° | 111.0° |
| C06 | C05 | H3 | 111.1° | 111.1° |
| C05 | C06 | H4 | 110.1° | 110.7° |
| C05 | C06 | H5 | 110.1° | 110.7° |
| H2 | C05 | H3 | 109.5° | 110.9° |
| H4 | C06 | H5 | 109.4° | 110.6° |
| H6 | C07 | H7 | 109.5° | 109.9° |
| H9 | C11 | H10 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C16 | C15 | H12 | 180.0° | 179.9° |
| C16 | C17 | C18 | H13 | 180.0° | 180.0° |
| C17 | C16 | C15 | N14 | 179.6° | 180.0° |
| C17 | C16 | C15 | C21 | 1.4° | 0.0° |
| C16 | C17 | C18 | F19 | 179.6° | 180.0° |
| C16 | C17 | C18 | C20 | 3.6° | 0.0° |
| C15 | C16 | C17 | C18 | 2.9° | 0.0° |
| C16 | C15 | N14 | C21 | 179.0° | 179.9° |
| C16 | C15 | N14 | C13 | 179.5° | 180.0° |
| C16 | C15 | C21 | C20 | 0.5° | 0.0° |
| C16 | C15 | C21 | C12 | 179.7° | 179.9° |
| C15 | C16 | C17 | H13 | 177.1° | 180.0° |
| C16 | C15 | N14 | H16 | 0.5° | 0.1° |
| C17 | C18 | F19 | C20 | 176.9° | 180.0° |
| C17 | C18 | C20 | C21 | 2.6° | 0.0° |
| C18 | C17 | C16 | H12 | 177.1° | 180.0° |
| C17 | C18 | C20 | H14 | 177.4° | 180.0° |
| C15 | N14 | C13 | H16 | 180.0° | 180.0° |
| N14 | C15 | C21 | C20 | 179.7° | 180.0° |
| N14 | C15 | C21 | C12 | 0.6° | 0.2° |
| C15 | N14 | C13 | C12 | 0.2° | 0.1° |
| C15 | N14 | C13 | H11 | 179.8° | 179.8° |
| N14 | C15 | C16 | H12 | 0.4° | 0.1° |
| C15 | C21 | C20 | C18 | 1.1° | 0.0° |
| C21 | C15 | N14 | C13 | 0.5° | 0.0° |
| C15 | C21 | C20 | C12 | 179.7° | 179.9° |
| C15 | C21 | C12 | C13 | 0.5° | 0.2° |
| C15 | C21 | C12 | C11 | 177.5° | 179.9° |
| C21 | C15 | C16 | H12 | 178.5° | 180.0° |
| C15 | C21 | C20 | H14 | 178.9° | 180.0° |
| C21 | C15 | N14 | H16 | 179.5° | 180.0° |
| F19 | C18 | C20 | C21 | 179.5° | 180.0° |
| F19 | C18 | C17 | H13 | 0.4° | 0.0° |
| F19 | C18 | C20 | H14 | 0.4° | 0.0° |
| C18 | C20 | C21 | H14 | 180.0° | 180.0° |
| C18 | C20 | C21 | C12 | 179.2° | 179.8° |
| C20 | C18 | C17 | H13 | 176.5° | 180.0° |
| N14 | C13 | C12 | C21 | 0.2° | 0.2° |
| N14 | C13 | C12 | H11 | 180.0° | 180.0° |
| N14 | C13 | C12 | C11 | 177.7° | 179.9° |
| C20 | C21 | C12 | C13 | 179.9° | 179.9° |
| C20 | C21 | C12 | C11 | 2.2° | 0.2° |
| C21 | C12 | C13 | C11 | 177.9° | 179.7° |
| C21 | C12 | C11 | C10 | 71.6° | 84.7° |
| C21 | C12 | C11 | H9 | 48.2° | 35.3° |
| C21 | C12 | C11 | H10 | 168.5° | 155.3° |
| C21 | C12 | C13 | H11 | 179.8° | 179.8° |
| C12 | C21 | C20 | H14 | 0.8° | 0.1° |
| C13 | C12 | C11 | C10 | 105.9° | 95.0° |
| C13 | C12 | C11 | H9 | 134.3° | 145.0° |
| C13 | C12 | C11 | H10 | 14.0° | 25.1° |
| C12 | C13 | N14 | H16 | 179.8° | 179.8° |
| C12 | C11 | C10 | H9 | 119.8° | 120.0° |
| C12 | C11 | C10 | H10 | 119.9° | 120.1° |
| C12 | C11 | C10 | N09 | 42.7° | 64.9° |
| C12 | C11 | C10 | C02 | 173.1° | 174.6° |
| C12 | C11 | C10 | H8 | 71.3° | 54.8° |
| C12 | C11 | H9 | H10 | 120.5° | 120.0° |
| C11 | C12 | C13 | H11 | 2.3° | 0.0° |
| C11 | C10 | N09 | C02 | 128.4° | 120.2° |
| C11 | C10 | N09 | H8 | 114.0° | 119.7° |
| C11 | C10 | C02 | H8 | 115.6° | 119.8° |
| C11 | C10 | N09 | C08 | 161.4° | 155.5° |
| C11 | C10 | C02 | O01 | 21.3° | 27.7° |
| C11 | C10 | C02 | N03 | 159.4° | 152.6° |
| C10 | C11 | H9 | H10 | 120.5° | 120.0° |
| C11 | C10 | N09 | H15 | 18.5° | 24.5° |
| N09 | C10 | C02 | H8 | 117.7° | 120.1° |
| C10 | N09 | C08 | H15 | 180.0° | 180.0° |
| N09 | C10 | C02 | O01 | 148.0° | 147.9° |
| N09 | C10 | C02 | N03 | 32.7° | 32.5° |
| C10 | N09 | C08 | O22 | 177.1° | 178.4° |
| C10 | N09 | C08 | C04 | 2.4° | 1.6° |
| N09 | C10 | C11 | H9 | 162.6° | 55.1° |
| N09 | C10 | C11 | H10 | 77.1° | 175.0° |
| C02 | C10 | N09 | C08 | 33.0° | 35.4° |
| C10 | C02 | O01 | N03 | 179.2° | 179.7° |
| C10 | C02 | N03 | C04 | 1.4° | 3.7° |
| C10 | C02 | N03 | C07 | 179.1° | 174.4° |
| C02 | C10 | C11 | H9 | 67.1° | 65.3° |
| C02 | C10 | C11 | H10 | 53.2° | 54.6° |
| C02 | C10 | N09 | H15 | 147.0° | 144.6° |
| N09 | C08 | O22 | C04 | 179.4° | 180.0° |
| N09 | C08 | C04 | N03 | 30.5° | 33.4° |
| N09 | C08 | C04 | C05 | 146.9° | 146.4° |
| N09 | C08 | C04 | H1 | 97.4° | 89.9° |
| C08 | N09 | C10 | H8 | 84.6° | 84.8° |
| O01 | C02 | N03 | C04 | 177.9° | 176.0° |
| O01 | C02 | N03 | C07 | 0.2° | 5.9° |
| O01 | C02 | C10 | H8 | 94.3° | 92.0° |
| C02 | N03 | C04 | C08 | 34.2° | 36.3° |
| C02 | N03 | C04 | C07 | 178.0° | 178.4° |
| C02 | N03 | C04 | C05 | 152.8° | 152.7° |
| C02 | N03 | C07 | C06 | 167.3° | 176.4° |
| C02 | N03 | C04 | H1 | 92.1° | 86.5° |
| C02 | N03 | C07 | H6 | 73.0° | 56.5° |
| C02 | N03 | C07 | H7 | 47.6° | 64.8° |
| N03 | C02 | C10 | H8 | 85.0° | 87.7° |
| O22 | C08 | C04 | N03 | 150.0° | 146.6° |
| O22 | C08 | C04 | C05 | 33.7° | 33.6° |
| O22 | C08 | C04 | H1 | 82.1° | 90.1° |
| O22 | C08 | N09 | H15 | 2.9° | 1.6° |
| C08 | C04 | N03 | C05 | 118.6° | 116.4° |
| C08 | C04 | N03 | H1 | 126.3° | 122.8° |
| C08 | C04 | N03 | C07 | 147.7° | 142.1° |
| C08 | C04 | C05 | H1 | 116.6° | 123.6° |
| C08 | C04 | C05 | C06 | 160.1° | 153.7° |
| C08 | C04 | C05 | H2 | 41.1° | 35.7° |
| C08 | C04 | C05 | H3 | 81.0° | 88.2° |
| C04 | C08 | N09 | H15 | 177.6° | 178.4° |
| N03 | C04 | C05 | H1 | 118.3° | 121.3° |
| C04 | N03 | C07 | C06 | 14.6° | 2.0° |
| N03 | C04 | C05 | C06 | 35.0° | 38.6° |
| N03 | C04 | C05 | H2 | 84.0° | 79.4° |
| N03 | C04 | C05 | H3 | 153.9° | 156.7° |
| C04 | N03 | C07 | H6 | 105.0° | 121.9° |
| C04 | N03 | C07 | H7 | 134.3° | 116.9° |
| C07 | N03 | C04 | C05 | 29.2° | 25.7° |
| N03 | C07 | C06 | H6 | 119.7° | 120.5° |
| N03 | C07 | C06 | H7 | 119.6° | 118.4° |
| N03 | C07 | C06 | C05 | 9.4° | 22.2° |
| C07 | N03 | C04 | H1 | 86.0° | 95.1° |
| N03 | C07 | C06 | H4 | 110.2° | 140.0° |
| N03 | C07 | C06 | H5 | 129.0° | 96.5° |
| N03 | C07 | H6 | H7 | 121.0° | 120.8° |
| C04 | C05 | C06 | C07 | 25.4° | 36.5° |
| C04 | C05 | C06 | H2 | 118.9° | 118.0° |
| C04 | C05 | C06 | H3 | 118.9° | 118.1° |
| C04 | C05 | H2 | H3 | 123.1° | 123.9° |
| C04 | C05 | C06 | H4 | 94.2° | 153.8° |
| C04 | C05 | C06 | H5 | 145.0° | 83.2° |
| C07 | C06 | C05 | H4 | 119.6° | 117.3° |
| C07 | C06 | C05 | H5 | 119.6° | 119.7° |
| C07 | C06 | C05 | H2 | 93.5° | 81.5° |
| C07 | C06 | C05 | H3 | 144.3° | 154.6° |
| C07 | C06 | H4 | H5 | 121.2° | 124.4° |
| C06 | C07 | H6 | H7 | 121.0° | 121.1° |
| C06 | C05 | C04 | H1 | 83.3° | 82.7° |
| C06 | C05 | H2 | H3 | 123.1° | 124.0° |
| C05 | C06 | H4 | H5 | 121.2° | 123.1° |
| C05 | C06 | C07 | H6 | 129.0° | 98.3° |
| C05 | C06 | C07 | H7 | 110.3° | 140.6° |
| H1 | C04 | C05 | H2 | 157.7° | 159.3° |
| H1 | C04 | C05 | H3 | 35.6° | 35.4° |
| H2 | C05 | C06 | H4 | 146.9° | 35.8° |
| H2 | C05 | C06 | H5 | 26.1° | 158.8° |
| H3 | C05 | C06 | H4 | 24.7° | 88.1° |
| H3 | C05 | C06 | H5 | 96.0° | 34.9° |
| H4 | C06 | C07 | H6 | 9.4° | 19.5° |
| H4 | C06 | C07 | H7 | 130.1° | 101.6° |
| H5 | C06 | C07 | H6 | 111.3° | 143.0° |
| H5 | C06 | C07 | H7 | 9.4° | 21.9° |
| H8 | C10 | C11 | H9 | 48.5° | 174.9° |
| H8 | C10 | C11 | H10 | 168.8° | 65.3° |
| H8 | C10 | N09 | H15 | 95.4° | 95.2° |
| H11 | C13 | N14 | H16 | 0.2° | 0.2° |
| H12 | C16 | C17 | H13 | 2.9° | 0.0° |
