97F
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C29 | C28 | sing | 1.51Å | 1.53Å | |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C28 | N27 | doub | 1.31Å | 1.31Å | Aromatic |
| C28 | N24 | sing | 1.35Å | 1.36Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| N27 | N26 | sing | 1.29Å | 1.35Å | Aromatic |
| N23 | N24 | sing | 1.40Å | 1.38Å | Aromatic |
| N23 | C09 | doub | 1.32Å | 1.33Å | Aromatic |
| N24 | C25 | sing | 1.37Å | 1.31Å | Aromatic |
| C10 | C09 | sing | 1.48Å | 1.51Å | |
| C10 | C15 | doub | 1.40Å | 1.38Å | Aromatic |
| C09 | C08 | sing | 1.41Å | 1.42Å | Aromatic |
| N26 | C25 | doub | 1.32Å | 1.35Å | Aromatic |
| C25 | C07 | sing | 1.42Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
| C15 | O16 | sing | 1.36Å | 1.40Å | |
| C08 | C07 | doub | 1.37Å | 1.38Å | Aromatic |
| C07 | N06 | sing | 1.39Å | 1.45Å | |
| O16 | C17 | sing | 1.36Å | 1.42Å | |
| N06 | C02 | sing | 1.46Å | 1.45Å | |
| C18 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C22 | sing | 1.39Å | 1.38Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C02 | C01 | sing | 1.53Å | 1.53Å | |
| C02 | C03 | sing | 1.51Å | 1.52Å | |
| C22 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C03 | O05 | doub | 1.21Å | 1.20Å | |
| C03 | N04 | sing | 1.35Å | 1.44Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C29 | H292 | sing | 1.09Å | 1.10Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| C29 | H293 | sing | 1.09Å | 1.10Å | |
| N04 | H042 | sing | 0.97Å | 1.00Å | |
| N04 | H041 | sing | 0.97Å | 1.00Å | |
| N06 | H061 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C29 | C28 | N27 | 128.0° | 126.2° |
| C29 | C28 | N24 | 124.9° | 126.2° |
| C28 | C29 | H292 | 109.5° | 109.4° |
| C28 | C29 | H291 | 109.5° | 109.5° |
| C28 | C29 | H293 | 109.4° | 109.5° |
| C11 | C12 | C13 | 118.9° | 120.3° |
| C12 | C11 | C10 | 120.9° | 119.9° |
| C12 | C11 | H111 | 119.6° | 120.1° |
| C11 | C12 | H121 | 120.6° | 119.8° |
| C12 | C13 | C14 | 120.2° | 120.3° |
| C12 | C13 | H131 | 119.9° | 119.9° |
| C13 | C12 | H121 | 120.6° | 119.9° |
| C11 | C10 | C09 | 116.7° | 120.1° |
| C11 | C10 | C15 | 120.2° | 119.7° |
| C10 | C11 | H111 | 119.5° | 120.0° |
| N27 | C28 | N24 | 107.1° | 107.6° |
| C28 | N27 | N26 | 109.1° | 110.2° |
| C28 | N24 | N23 | 127.0° | 133.8° |
| C28 | N24 | C25 | 108.7° | 106.0° |
| C13 | C14 | C15 | 120.9° | 120.1° |
| C14 | C13 | H131 | 119.9° | 119.9° |
| C13 | C14 | H141 | 119.5° | 119.9° |
| N27 | N26 | C25 | 106.9° | 109.3° |
| N24 | N23 | C09 | 117.0° | 120.6° |
| N23 | N24 | C25 | 124.3° | 120.2° |
| N23 | C09 | C10 | 114.9° | 119.5° |
| N23 | C09 | C08 | 121.2° | 120.9° |
| N24 | C25 | N26 | 108.2° | 106.9° |
| N24 | C25 | C07 | 120.6° | 119.4° |
| C09 | C10 | C15 | 123.0° | 120.2° |
| C10 | C09 | C08 | 123.6° | 119.6° |
| C10 | C15 | C14 | 118.9° | 119.8° |
| C10 | C15 | O16 | 120.5° | 120.1° |
| C09 | C08 | C07 | 120.2° | 120.0° |
| C09 | C08 | H081 | 119.9° | 120.0° |
| N26 | C25 | C07 | 131.1° | 133.7° |
| C25 | C07 | C08 | 116.5° | 119.0° |
| C25 | C07 | N06 | 117.2° | 120.5° |
| C14 | C15 | O16 | 120.5° | 120.1° |
| C15 | C14 | H141 | 119.5° | 120.0° |
| C15 | O16 | C17 | 115.0° | 118.0° |
| C08 | C07 | N06 | 126.3° | 120.5° |
| C07 | C08 | H081 | 119.9° | 120.0° |
| C07 | N06 | C02 | 121.2° | 120.0° |
| C07 | N06 | H061 | 106.5° | 120.0° |
| O16 | C17 | C18 | 123.5° | 120.0° |
| O16 | C17 | C22 | 116.5° | 120.1° |
| N06 | C02 | C01 | 109.2° | 109.5° |
| N06 | C02 | C03 | 111.7° | 109.5° |
| N06 | C02 | H021 | 109.9° | 109.4° |
| C02 | N06 | H061 | 106.5° | 120.0° |
| C17 | C18 | C19 | 120.0° | 119.9° |
| C18 | C17 | C22 | 120.0° | 119.9° |
| C17 | C18 | H181 | 120.0° | 120.0° |
| C18 | C19 | C20 | 119.3° | 120.1° |
| C19 | C18 | H181 | 120.0° | 120.0° |
| C18 | C19 | H191 | 120.3° | 120.0° |
| C17 | C22 | C21 | 120.2° | 119.9° |
| C17 | C22 | H221 | 119.9° | 120.1° |
| C19 | C20 | C21 | 120.7° | 120.1° |
| C19 | C20 | H201 | 119.6° | 119.9° |
| C20 | C19 | H191 | 120.4° | 119.9° |
| C01 | C02 | C03 | 108.1° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.4° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C01 | C02 | H021 | 108.9° | 109.5° |
| C02 | C03 | O05 | 122.8° | 120.0° |
| C02 | C03 | N04 | 116.0° | 120.0° |
| C03 | C02 | H021 | 109.0° | 109.5° |
| C22 | C21 | C20 | 119.8° | 120.1° |
| C22 | C21 | H211 | 120.1° | 119.9° |
| C21 | C22 | H221 | 119.9° | 120.0° |
| C21 | C20 | H201 | 119.6° | 120.0° |
| C20 | C21 | H211 | 120.1° | 120.0° |
| O05 | C03 | N04 | 121.2° | 120.0° |
| C03 | N04 | H042 | 120.0° | 120.0° |
| C03 | N04 | H041 | 120.0° | 120.0° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H011 | 109.4° | 109.5° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H292 | C29 | H291 | 109.5° | 109.5° |
| H292 | C29 | H293 | 109.5° | 109.5° |
| H291 | C29 | H293 | 109.5° | 109.5° |
| H042 | N04 | H041 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C29 | C28 | N27 | N24 | 179.0° | 179.8° |
| C29 | C28 | N27 | N26 | 179.4° | 179.8° |
| C29 | C28 | N24 | N23 | 0.9° | 0.2° |
| C29 | C28 | N24 | C25 | 179.5° | 179.8° |
| C28 | C29 | H292 | H291 | 120.0° | 120.0° |
| C28 | C29 | H292 | H293 | 120.0° | 120.0° |
| C28 | C29 | H291 | H293 | 120.0° | 120.0° |
| C11 | C12 | C13 | H121 | 180.0° | 180.0° |
| C12 | C11 | C10 | H111 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 1.1° | 0.2° |
| C12 | C11 | C10 | C09 | 177.0° | 179.9° |
| C12 | C11 | C10 | C15 | 1.1° | 0.3° |
| C11 | C12 | C13 | H131 | 178.8° | 179.9° |
| C13 | C12 | C11 | C10 | 1.1° | 0.0° |
| C12 | C13 | C14 | H131 | 180.0° | 179.8° |
| C12 | C13 | C14 | C15 | 1.1° | 0.2° |
| C13 | C12 | C11 | H111 | 178.9° | 180.0° |
| C12 | C13 | C14 | H141 | 178.9° | 179.9° |
| C11 | C10 | C09 | N23 | 28.7° | 179.8° |
| C11 | C10 | C09 | C15 | 175.8° | 179.7° |
| C11 | C10 | C09 | C08 | 144.9° | 0.3° |
| C11 | C10 | C15 | C14 | 1.0° | 0.3° |
| C11 | C10 | C15 | O16 | 179.5° | 179.8° |
| C10 | C11 | C12 | H121 | 178.9° | 180.0° |
| N27 | C28 | N24 | N23 | 179.9° | 180.0° |
| N27 | C28 | N24 | C25 | 0.5° | 0.0° |
| C28 | N27 | N26 | C25 | 0.2° | 0.0° |
| N27 | C28 | C29 | H292 | 0.0° | 90.0° |
| N27 | C28 | C29 | H291 | 120.0° | 150.0° |
| N27 | C28 | C29 | H293 | 120.0° | 30.0° |
| N24 | C28 | N27 | N26 | 0.4° | 0.0° |
| C28 | N24 | N23 | C25 | 179.6° | 180.0° |
| C28 | N24 | N23 | C09 | 178.9° | 180.0° |
| C28 | N24 | C25 | N26 | 0.4° | 0.0° |
| C28 | N24 | C25 | C07 | 179.9° | 180.0° |
| N24 | C28 | C29 | H292 | 178.8° | 89.8° |
| N24 | C28 | C29 | H291 | 58.8° | 30.2° |
| N24 | C28 | C29 | H293 | 61.2° | 150.2° |
| C13 | C14 | C15 | C10 | 1.0° | 0.0° |
| C13 | C14 | C15 | H141 | 180.0° | 179.7° |
| C13 | C14 | C15 | O16 | 179.5° | 180.0° |
| C14 | C13 | C12 | H121 | 178.9° | 179.7° |
| N27 | N26 | C25 | N24 | 0.1° | 0.0° |
| N27 | N26 | C25 | C07 | 179.8° | 180.0° |
| N24 | N23 | C09 | C10 | 176.6° | 180.0° |
| N24 | N23 | C09 | C08 | 2.8° | 0.0° |
| N23 | N24 | C25 | N26 | 180.0° | 180.0° |
| N23 | N24 | C25 | C07 | 0.3° | 0.0° |
| C09 | N23 | N24 | C25 | 1.5° | 0.0° |
| N23 | C09 | C10 | C08 | 173.6° | 179.9° |
| N23 | C09 | C10 | C15 | 155.5° | 0.1° |
| N23 | C09 | C08 | C07 | 3.1° | 0.0° |
| N23 | C09 | C08 | H081 | 176.9° | 179.9° |
| N24 | C25 | N26 | C07 | 179.7° | 180.0° |
| N24 | C25 | C07 | C08 | 0.4° | 0.0° |
| N24 | C25 | C07 | N06 | 179.6° | 180.0° |
| C09 | C10 | C15 | C14 | 176.7° | 179.9° |
| C09 | C10 | C15 | O16 | 3.8° | 0.1° |
| C10 | C09 | C08 | C07 | 176.3° | 179.9° |
| C10 | C09 | C08 | H081 | 3.7° | 0.0° |
| C09 | C10 | C11 | H111 | 3.0° | 0.1° |
| C15 | C10 | C09 | C08 | 30.9° | 180.0° |
| C10 | C15 | C14 | O16 | 179.5° | 180.0° |
| C10 | C15 | O16 | C17 | 83.6° | 179.4° |
| C15 | C10 | C11 | H111 | 178.9° | 179.7° |
| C10 | C15 | C14 | H141 | 179.0° | 179.7° |
| C09 | C08 | C07 | C25 | 1.8° | 0.0° |
| C09 | C08 | C07 | H081 | 180.0° | 180.0° |
| C09 | C08 | C07 | N06 | 178.2° | 179.9° |
| N26 | C25 | C07 | C08 | 179.9° | 180.0° |
| N26 | C25 | C07 | N06 | 0.0° | 0.1° |
| C25 | C07 | C08 | N06 | 180.0° | 179.9° |
| C25 | C07 | N06 | C02 | 175.2° | 180.0° |
| C25 | C07 | C08 | H081 | 178.2° | 180.0° |
| C25 | C07 | N06 | H061 | 53.6° | 0.1° |
| C14 | C15 | O16 | C17 | 95.9° | 0.6° |
| C15 | C14 | C13 | H131 | 178.9° | 179.9° |
| C15 | O16 | C17 | C18 | 13.1° | 90.3° |
| C15 | O16 | C17 | C22 | 166.5° | 89.9° |
| O16 | C15 | C14 | H141 | 0.5° | 0.3° |
| C08 | C07 | N06 | C02 | 4.8° | 0.0° |
| C08 | C07 | N06 | H061 | 126.5° | 180.0° |
| C07 | N06 | C02 | H061 | 121.6° | 180.0° |
| C07 | N06 | C02 | C01 | 157.7° | 85.0° |
| C07 | N06 | C02 | C03 | 82.8° | 155.0° |
| C07 | N06 | C02 | H021 | 38.3° | 35.0° |
| N06 | C07 | C08 | H081 | 1.7° | 0.1° |
| O16 | C17 | C18 | C22 | 179.7° | 179.8° |
| O16 | C17 | C18 | C19 | 179.9° | 179.7° |
| O16 | C17 | C22 | C21 | 179.1° | 179.7° |
| O16 | C17 | C22 | H221 | 0.8° | 0.3° |
| O16 | C17 | C18 | H181 | 0.1° | 0.2° |
| N06 | C02 | C01 | C03 | 121.7° | 120.0° |
| N06 | C02 | C01 | H021 | 120.0° | 120.0° |
| N06 | C02 | C03 | H021 | 121.6° | 120.0° |
| N06 | C02 | C03 | O05 | 20.3° | 0.0° |
| N06 | C02 | C03 | N04 | 159.6° | 180.0° |
| N06 | C02 | C01 | H012 | 180.0° | 60.0° |
| N06 | C02 | C01 | H013 | 60.0° | 180.0° |
| N06 | C02 | C01 | H011 | 60.0° | 60.0° |
| C17 | C18 | C19 | H181 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.3° | 0.0° |
| C18 | C17 | C22 | C21 | 0.5° | 0.0° |
| C18 | C17 | C22 | H221 | 179.5° | 180.0° |
| C17 | C18 | C19 | H191 | 179.7° | 180.0° |
| C19 | C18 | C17 | C22 | 0.3° | 0.0° |
| C18 | C19 | C20 | H191 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.4° | 0.0° |
| C18 | C19 | C20 | H201 | 179.6° | 179.9° |
| C17 | C22 | C21 | H221 | 180.0° | 180.0° |
| C17 | C22 | C21 | C20 | 1.2° | 0.0° |
| C17 | C22 | C21 | H211 | 178.8° | 180.0° |
| C22 | C17 | C18 | H181 | 179.7° | 180.0° |
| C19 | C20 | C21 | C22 | 1.2° | 0.0° |
| C19 | C20 | C21 | H201 | 180.0° | 179.9° |
| C19 | C20 | C21 | H211 | 178.8° | 180.0° |
| C20 | C19 | C18 | H181 | 179.7° | 179.9° |
| C01 | C02 | C03 | H021 | 118.2° | 120.0° |
| C01 | C02 | C03 | O05 | 99.9° | 120.0° |
| C01 | C02 | C03 | N04 | 80.3° | 60.0° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H011 | 120.0° | 120.0° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C01 | C02 | N06 | H061 | 80.7° | 95.0° |
| C02 | C03 | O05 | N04 | 179.8° | 180.0° |
| C03 | C02 | C01 | H012 | 58.3° | 180.0° |
| C03 | C02 | C01 | H013 | 61.7° | 60.0° |
| C03 | C02 | C01 | H011 | 178.3° | 60.0° |
| C02 | C03 | N04 | H042 | 179.8° | 0.0° |
| C02 | C03 | N04 | H041 | 0.1° | 180.0° |
| C03 | C02 | N06 | H061 | 38.8° | 25.0° |
| C22 | C21 | C20 | H211 | 180.0° | 180.0° |
| C22 | C21 | C20 | H201 | 178.8° | 179.9° |
| C20 | C21 | C22 | H221 | 178.8° | 180.0° |
| C21 | C20 | C19 | H191 | 179.6° | 180.0° |
| O05 | C03 | C02 | H021 | 141.9° | 119.9° |
| O05 | C03 | N04 | H042 | 0.0° | 180.0° |
| O05 | C03 | N04 | H041 | 180.0° | 0.1° |
| N04 | C03 | C02 | H021 | 37.9° | 60.0° |
| C03 | N04 | H042 | H041 | 180.0° | 180.0° |
| H131 | C13 | C12 | H121 | 1.2° | 0.1° |
| H131 | C13 | C14 | H141 | 1.1° | 0.2° |
| H201 | C20 | C21 | H211 | 1.2° | 0.1° |
| H201 | C20 | C19 | H191 | 0.4° | 0.1° |
| H211 | C21 | C22 | H221 | 1.2° | 0.0° |
| H012 | C01 | H013 | H011 | 120.0° | 120.0° |
| H012 | C01 | C02 | H021 | 60.0° | 60.0° |
| H013 | C01 | C02 | H021 | 180.0° | 60.0° |
| H011 | C01 | C02 | H021 | 60.0° | 180.0° |
| H021 | C02 | N06 | H061 | 159.9° | 144.9° |
| H111 | C11 | C12 | H121 | 1.1° | 0.0° |
| H181 | C18 | C19 | H191 | 0.3° | 0.1° |
| H292 | C29 | H291 | H293 | 120.0° | 120.0° |
