S97
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C29 | C26 | sing | 1.51Å | 1.39Å | |
| C26 | C27 | doub | 1.39Å | 1.39Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C27 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C25 | C24 | doub | 1.39Å | 1.38Å | Aromatic |
| C24 | N28 | sing | 1.39Å | 1.34Å | |
| C24 | N23 | sing | 1.32Å | 1.35Å | Aromatic |
| N23 | C22 | doub | 1.32Å | 1.35Å | Aromatic |
| C22 | C21 | sing | 1.51Å | 1.41Å | |
| C21 | C20 | sing | 1.53Å | 1.54Å | |
| C20 | C16 | sing | 1.51Å | 1.42Å | |
| C16 | C17 | sing | 1.38Å | 1.41Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C18 | sing | 1.51Å | 1.40Å | |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | N19 | sing | 1.47Å | 1.48Å | |
| C13 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.51Å | 1.43Å | |
| C11 | C10 | sing | 1.53Å | 1.54Å | |
| C10 | C07 | sing | 1.51Å | 1.40Å | |
| C07 | N06 | doub | 1.32Å | 1.35Å | Aromatic |
| C07 | C08 | sing | 1.39Å | 1.39Å | Aromatic |
| N06 | C05 | sing | 1.33Å | 1.34Å | Aromatic |
| C05 | N01 | sing | 1.37Å | 1.33Å | Aromatic |
| C05 | C04 | doub | 1.41Å | 1.34Å | Aromatic |
| N01 | C02 | sing | 1.37Å | 1.33Å | Aromatic |
| C02 | C03 | doub | 1.34Å | 1.33Å | Aromatic |
| C03 | C04 | sing | 1.46Å | 1.33Å | Aromatic |
| C04 | C09 | sing | 1.40Å | 1.33Å | Aromatic |
| C09 | C08 | doub | 1.38Å | 1.39Å | Aromatic |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| C29 | H292 | sing | 1.09Å | 1.10Å | |
| C29 | H293 | sing | 1.09Å | 1.10Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| N28 | H281 | sing | 0.97Å | 1.00Å | |
| N28 | H282 | sing | 0.97Å | 1.00Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| N19 | H191 | sing | 1.01Å | 1.00Å | |
| N19 | H192 | sing | 1.01Å | 1.00Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C08 | H08 | sing | 1.08Å | 1.08Å | |
| N01 | H01 | sing | 0.97Å | 1.00Å | |
| C02 | H02 | sing | 1.08Å | 1.08Å | |
| C03 | H03 | sing | 1.08Å | 1.08Å | |
| C09 | H09 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C29 | C26 | C27 | 121.6° | 120.7° |
| C29 | C26 | C25 | 118.0° | 120.8° |
| C26 | C29 | H291 | 109.5° | 109.5° |
| C26 | C29 | H292 | 109.5° | 109.4° |
| C26 | C29 | H293 | 109.5° | 109.5° |
| C27 | C26 | C25 | 120.4° | 118.5° |
| C26 | C27 | C22 | 119.2° | 119.3° |
| C26 | C27 | H27 | 120.4° | 120.3° |
| C26 | C25 | C24 | 118.9° | 119.1° |
| C26 | C25 | H25 | 120.5° | 120.4° |
| C27 | C22 | N23 | 118.6° | 120.9° |
| C27 | C22 | C21 | 120.4° | 119.6° |
| C22 | C27 | H27 | 120.4° | 120.3° |
| C25 | C24 | N28 | 117.9° | 119.7° |
| C25 | C24 | N23 | 120.1° | 120.6° |
| C24 | C25 | H25 | 120.6° | 120.5° |
| N28 | C24 | N23 | 122.0° | 119.7° |
| C24 | N28 | H281 | 109.5° | 120.0° |
| C24 | N28 | H282 | 109.4° | 120.0° |
| C24 | N23 | C22 | 122.8° | 121.6° |
| N23 | C22 | C21 | 120.9° | 119.5° |
| C22 | C21 | C20 | 115.1° | 109.5° |
| C22 | C21 | H211 | 108.1° | 109.5° |
| C22 | C21 | H212 | 108.0° | 109.5° |
| C21 | C20 | C16 | 113.5° | 109.5° |
| C20 | C21 | H211 | 108.0° | 109.5° |
| C20 | C21 | H212 | 108.0° | 109.5° |
| C21 | C20 | H201 | 108.4° | 109.4° |
| C21 | C20 | H202 | 108.5° | 109.5° |
| C20 | C16 | C17 | 122.1° | 120.0° |
| C20 | C16 | C15 | 119.4° | 120.0° |
| C16 | C20 | H201 | 108.5° | 109.5° |
| C16 | C20 | H202 | 108.5° | 109.5° |
| C17 | C16 | C15 | 118.4° | 120.0° |
| C16 | C17 | C12 | 122.1° | 120.0° |
| C16 | C17 | H17 | 119.0° | 120.0° |
| C16 | C15 | C14 | 120.4° | 120.0° |
| C16 | C15 | H15 | 119.8° | 120.0° |
| C17 | C12 | C13 | 117.6° | 120.0° |
| C17 | C12 | C11 | 122.6° | 120.0° |
| C12 | C17 | H17 | 119.0° | 120.0° |
| C15 | C14 | C18 | 121.4° | 120.0° |
| C15 | C14 | C13 | 119.8° | 120.0° |
| C14 | C15 | H15 | 119.8° | 120.0° |
| C18 | C14 | C13 | 118.9° | 120.0° |
| C14 | C18 | N19 | 111.9° | 109.5° |
| C14 | C18 | H181 | 108.9° | 109.5° |
| C14 | C18 | H182 | 108.9° | 109.5° |
| C14 | C13 | C12 | 121.7° | 120.0° |
| C14 | C13 | H13 | 119.2° | 120.0° |
| N19 | C18 | H181 | 108.8° | 109.4° |
| N19 | C18 | H182 | 108.8° | 109.4° |
| C18 | N19 | H191 | 109.5° | 111.0° |
| C18 | N19 | H192 | 109.4° | 111.0° |
| C13 | C12 | C11 | 119.7° | 120.0° |
| C12 | C13 | H13 | 119.2° | 120.0° |
| C12 | C11 | C10 | 106.7° | 109.5° |
| C12 | C11 | H111 | 110.1° | 109.5° |
| C12 | C11 | H112 | 110.1° | 109.5° |
| C11 | C10 | C07 | 122.4° | 109.5° |
| C10 | C11 | H111 | 110.1° | 109.4° |
| C10 | C11 | H112 | 110.1° | 109.5° |
| C11 | C10 | H101 | 106.1° | 109.5° |
| C11 | C10 | H102 | 106.1° | 109.5° |
| C10 | C07 | N06 | 120.7° | 119.2° |
| C10 | C07 | C08 | 120.5° | 119.2° |
| C07 | C10 | H101 | 106.2° | 109.5° |
| C07 | C10 | H102 | 106.1° | 109.4° |
| N06 | C07 | C08 | 118.5° | 121.6° |
| C07 | N06 | C05 | 120.9° | 121.6° |
| C07 | C08 | C09 | 119.0° | 119.4° |
| C07 | C08 | H08 | 120.5° | 120.3° |
| N06 | C05 | N01 | 131.4° | 133.2° |
| N06 | C05 | C04 | 121.1° | 119.9° |
| N01 | C05 | C04 | 107.5° | 107.0° |
| C05 | N01 | C02 | 108.4° | 110.0° |
| C05 | N01 | H01 | 125.8° | 125.0° |
| C05 | C04 | C03 | 108.3° | 106.2° |
| C05 | C04 | C09 | 120.5° | 119.4° |
| N01 | C02 | C03 | 108.0° | 109.9° |
| C02 | N01 | H01 | 125.8° | 124.9° |
| N01 | C02 | H02 | 126.0° | 125.0° |
| C02 | C03 | C04 | 107.9° | 106.9° |
| C03 | C02 | H02 | 126.0° | 125.1° |
| C02 | C03 | H03 | 126.1° | 126.6° |
| C03 | C04 | C09 | 131.2° | 134.3° |
| C04 | C03 | H03 | 126.1° | 126.5° |
| C04 | C09 | C08 | 119.9° | 118.0° |
| C04 | C09 | H09 | 120.0° | 121.0° |
| C09 | C08 | H08 | 120.5° | 120.3° |
| C08 | C09 | H09 | 120.1° | 121.0° |
| H291 | C29 | H292 | 109.4° | 109.5° |
| H291 | C29 | H293 | 109.5° | 109.4° |
| H292 | C29 | H293 | 109.5° | 109.5° |
| H281 | N28 | H282 | 109.5° | 120.0° |
| H211 | C21 | H212 | 109.5° | 109.5° |
| H201 | C20 | H202 | 109.5° | 109.5° |
| H181 | C18 | H182 | 109.5° | 109.5° |
| H191 | N19 | H192 | 109.5° | 111.0° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H101 | C10 | H102 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C29 | C26 | C27 | C25 | 179.8° | 179.7° |
| C29 | C26 | C27 | C22 | 179.0° | 180.0° |
| C29 | C26 | C25 | C24 | 179.7° | 180.0° |
| C26 | C29 | H291 | H292 | 120.0° | 120.0° |
| C26 | C29 | H291 | H293 | 120.0° | 120.0° |
| C26 | C29 | H292 | H293 | 120.0° | 120.0° |
| C29 | C26 | C27 | H27 | 0.9° | 0.1° |
| C29 | C26 | C25 | H25 | 0.3° | 0.1° |
| C26 | C27 | C22 | H27 | 180.0° | 179.8° |
| C27 | C26 | C25 | C24 | 0.1° | 0.2° |
| C26 | C27 | C22 | N23 | 1.2° | 0.0° |
| C26 | C27 | C22 | C21 | 178.4° | 180.0° |
| C27 | C26 | C29 | H291 | 90.1° | 90.1° |
| C27 | C26 | C29 | H292 | 149.9° | 150.0° |
| C27 | C26 | C29 | H293 | 29.9° | 29.9° |
| C27 | C26 | C25 | H25 | 179.9° | 179.6° |
| C25 | C26 | C27 | C22 | 0.8° | 0.3° |
| C26 | C25 | C24 | H25 | 180.0° | 179.9° |
| C26 | C25 | C24 | N28 | 179.8° | 180.0° |
| C26 | C25 | C24 | N23 | 0.2° | 0.1° |
| C25 | C26 | C29 | H291 | 90.0° | 90.2° |
| C25 | C26 | C29 | H292 | 29.9° | 29.8° |
| C25 | C26 | C29 | H293 | 149.9° | 149.8° |
| C25 | C26 | C27 | H27 | 179.2° | 179.9° |
| C27 | C22 | N23 | C24 | 0.9° | 0.3° |
| C27 | C22 | N23 | C21 | 177.2° | 180.0° |
| C27 | C22 | C21 | C20 | 92.4° | 125.0° |
| C27 | C22 | C21 | H211 | 146.7° | 115.0° |
| C27 | C22 | C21 | H212 | 28.4° | 5.0° |
| C25 | C24 | N28 | N23 | 179.6° | 179.9° |
| C25 | C24 | N23 | C22 | 0.2° | 0.4° |
| C25 | C24 | N28 | H281 | 179.6° | 0.0° |
| C25 | C24 | N28 | H282 | 59.6° | 179.9° |
| N28 | C24 | N23 | C22 | 179.3° | 179.7° |
| N28 | C24 | C25 | H25 | 0.2° | 0.1° |
| C24 | N28 | H281 | H282 | 120.0° | 180.0° |
| C24 | N23 | C22 | C21 | 178.2° | 179.7° |
| N23 | C24 | C25 | H25 | 179.8° | 180.0° |
| N23 | C24 | N28 | H281 | 0.0° | 179.9° |
| N23 | C24 | N28 | H282 | 120.0° | 0.0° |
| N23 | C22 | C21 | C20 | 90.4° | 55.1° |
| N23 | C22 | C27 | H27 | 178.8° | 179.9° |
| N23 | C22 | C21 | H211 | 30.5° | 65.0° |
| N23 | C22 | C21 | H212 | 148.8° | 175.0° |
| C22 | C21 | C20 | H211 | 120.8° | 120.0° |
| C22 | C21 | C20 | H212 | 120.8° | 120.0° |
| C22 | C21 | C20 | C16 | 179.5° | 180.0° |
| C21 | C22 | C27 | H27 | 1.6° | 0.1° |
| C22 | C21 | H211 | H212 | 117.4° | 120.0° |
| C22 | C21 | C20 | H201 | 59.9° | 60.0° |
| C22 | C21 | C20 | H202 | 58.9° | 60.0° |
| C21 | C20 | C16 | H201 | 120.6° | 120.0° |
| C21 | C20 | C16 | H202 | 120.6° | 120.0° |
| C21 | C20 | C16 | C17 | 65.4° | 90.0° |
| C21 | C20 | C16 | C15 | 115.7° | 90.3° |
| C20 | C21 | H211 | H212 | 117.4° | 120.0° |
| C21 | C20 | H201 | H202 | 118.1° | 119.9° |
| C20 | C16 | C17 | C15 | 178.9° | 179.7° |
| C20 | C16 | C17 | C12 | 177.4° | 180.0° |
| C20 | C16 | C15 | C14 | 178.9° | 180.0° |
| C16 | C20 | C21 | H211 | 58.7° | 60.0° |
| C16 | C20 | C21 | H212 | 59.7° | 60.0° |
| C16 | C20 | H201 | H202 | 118.2° | 120.1° |
| C20 | C16 | C17 | H17 | 2.7° | 0.0° |
| C20 | C16 | C15 | H15 | 1.1° | 0.0° |
| C16 | C17 | C12 | H17 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 0.0° | 0.3° |
| C16 | C17 | C12 | C13 | 2.5° | 0.0° |
| C16 | C17 | C12 | C11 | 178.2° | 180.0° |
| C17 | C16 | C20 | H201 | 174.0° | 30.0° |
| C17 | C16 | C20 | H202 | 55.2° | 150.0° |
| C17 | C16 | C15 | H15 | 180.0° | 179.8° |
| C15 | C16 | C17 | C12 | 1.5° | 0.3° |
| C16 | C15 | C14 | H15 | 180.0° | 179.9° |
| C16 | C15 | C14 | C18 | 179.6° | 180.0° |
| C16 | C15 | C14 | C13 | 0.5° | 0.0° |
| C15 | C16 | C20 | H201 | 4.9° | 149.8° |
| C15 | C16 | C20 | H202 | 123.7° | 29.7° |
| C15 | C16 | C17 | H17 | 178.4° | 179.7° |
| C17 | C12 | C13 | C14 | 2.1° | 0.4° |
| C17 | C12 | C13 | C11 | 175.8° | 179.9° |
| C17 | C12 | C11 | C10 | 164.0° | 90.0° |
| C17 | C12 | C13 | H13 | 177.9° | 180.0° |
| C17 | C12 | C11 | H111 | 76.4° | 150.1° |
| C17 | C12 | C11 | H112 | 44.4° | 30.0° |
| C15 | C14 | C18 | C13 | 180.0° | 180.0° |
| C15 | C14 | C18 | N19 | 120.3° | 90.0° |
| C15 | C14 | C13 | C12 | 0.6° | 0.4° |
| C15 | C14 | C18 | H181 | 0.1° | 150.0° |
| C15 | C14 | C18 | H182 | 119.3° | 30.0° |
| C15 | C14 | C13 | H13 | 179.4° | 180.0° |
| C14 | C18 | N19 | H181 | 120.4° | 120.0° |
| C14 | C18 | N19 | H182 | 120.4° | 120.0° |
| C18 | C14 | C13 | C12 | 179.3° | 179.6° |
| C18 | C14 | C15 | H15 | 0.4° | 0.1° |
| C14 | C18 | H181 | H182 | 118.9° | 120.0° |
| C18 | C14 | C13 | H13 | 0.7° | 0.1° |
| C14 | C18 | N19 | H191 | 180.0° | 180.0° |
| C14 | C18 | N19 | H192 | 60.0° | 56.0° |
| C13 | C14 | C18 | N19 | 59.7° | 89.9° |
| C14 | C13 | C12 | H13 | 180.0° | 179.6° |
| C14 | C13 | C12 | C11 | 177.8° | 179.7° |
| C13 | C14 | C15 | H15 | 179.5° | 179.9° |
| C13 | C14 | C18 | H181 | 179.9° | 30.0° |
| C13 | C14 | C18 | H182 | 60.6° | 150.1° |
| N19 | C18 | H181 | H182 | 118.8° | 120.0° |
| C18 | N19 | H191 | H192 | 120.0° | 123.9° |
| C13 | C12 | C11 | C10 | 11.5° | 90.1° |
| C13 | C12 | C17 | H17 | 177.4° | 179.9° |
| C13 | C12 | C11 | H111 | 108.0° | 29.9° |
| C13 | C12 | C11 | H112 | 131.1° | 149.9° |
| C12 | C11 | C10 | H111 | 119.6° | 120.0° |
| C12 | C11 | C10 | H112 | 119.6° | 120.0° |
| C12 | C11 | C10 | C07 | 172.6° | 180.0° |
| C11 | C12 | C17 | H17 | 1.8° | 0.0° |
| C11 | C12 | C13 | H13 | 2.2° | 0.1° |
| C12 | C11 | H111 | H112 | 121.3° | 120.0° |
| C12 | C11 | C10 | H101 | 50.8° | 60.0° |
| C12 | C11 | C10 | H102 | 65.7° | 60.0° |
| C11 | C10 | C07 | H101 | 121.8° | 120.0° |
| C11 | C10 | C07 | H102 | 121.8° | 120.0° |
| C11 | C10 | C07 | N06 | 59.4° | 55.0° |
| C11 | C10 | C07 | C08 | 127.7° | 124.7° |
| C10 | C11 | H111 | H112 | 121.3° | 120.0° |
| C11 | C10 | H101 | H102 | 114.2° | 120.0° |
| C10 | C07 | N06 | C08 | 173.1° | 179.7° |
| C10 | C07 | N06 | C05 | 176.4° | 180.0° |
| C10 | C07 | C08 | C09 | 176.5° | 179.7° |
| C07 | C10 | C11 | H111 | 67.9° | 60.0° |
| C07 | C10 | C11 | H112 | 53.0° | 60.0° |
| C07 | C10 | H101 | H102 | 114.2° | 120.0° |
| C10 | C07 | C08 | H08 | 3.5° | 0.0° |
| C07 | N06 | C05 | N01 | 178.1° | 180.0° |
| C07 | N06 | C05 | C04 | 1.7° | 0.0° |
| N06 | C07 | C08 | C09 | 3.5° | 0.6° |
| N06 | C07 | C10 | H101 | 62.4° | 175.0° |
| N06 | C07 | C10 | H102 | 178.9° | 65.0° |
| N06 | C07 | C08 | H08 | 176.5° | 179.7° |
| C08 | C07 | N06 | C05 | 3.3° | 0.3° |
| C07 | C08 | C09 | C04 | 2.0° | 0.6° |
| C07 | C08 | C09 | H08 | 180.0° | 179.7° |
| C08 | C07 | C10 | H101 | 110.5° | 4.7° |
| C08 | C07 | C10 | H102 | 5.9° | 115.3° |
| C07 | C08 | C09 | H09 | 178.0° | 179.7° |
| N06 | C05 | N01 | C04 | 179.9° | 180.0° |
| N06 | C05 | N01 | C02 | 180.0° | 180.0° |
| N06 | C05 | C04 | C03 | 179.8° | 180.0° |
| N06 | C05 | C04 | C09 | 0.1° | 0.1° |
| N06 | C05 | N01 | H01 | 0.0° | 0.0° |
| C05 | N01 | C02 | H01 | 180.0° | 180.0° |
| C05 | N01 | C02 | C03 | 0.0° | 0.0° |
| N01 | C05 | C04 | C03 | 0.3° | 0.0° |
| N01 | C05 | C04 | C09 | 179.8° | 180.0° |
| C05 | N01 | C02 | H02 | 180.0° | 179.9° |
| C04 | C05 | N01 | C02 | 0.2° | 0.0° |
| C05 | C04 | C03 | C02 | 0.3° | 0.1° |
| C05 | C04 | C03 | C09 | 179.9° | 179.9° |
| C05 | C04 | C09 | C08 | 0.3° | 0.3° |
| C04 | C05 | N01 | H01 | 179.8° | 180.0° |
| C05 | C04 | C03 | H03 | 179.7° | 179.9° |
| C05 | C04 | C09 | H09 | 179.7° | 180.0° |
| N01 | C02 | C03 | H02 | 180.0° | 179.9° |
| N01 | C02 | C03 | C04 | 0.2° | 0.1° |
| N01 | C02 | C03 | H03 | 179.8° | 179.9° |
| C02 | C03 | C04 | H03 | 180.0° | 180.0° |
| C02 | C03 | C04 | C09 | 179.8° | 180.0° |
| C03 | C02 | N01 | H01 | 180.0° | 180.0° |
| C03 | C04 | C09 | C08 | 179.6° | 179.8° |
| C04 | C03 | C02 | H02 | 179.8° | 179.9° |
| C03 | C04 | C09 | H09 | 0.4° | 0.1° |
| C04 | C09 | C08 | H09 | 180.0° | 179.7° |
| C04 | C09 | C08 | H08 | 178.0° | 179.7° |
| C09 | C04 | C03 | H03 | 0.3° | 0.0° |
| H291 | C29 | H292 | H293 | 120.0° | 120.0° |
| H211 | C21 | C20 | H201 | 179.3° | 180.0° |
| H211 | C21 | C20 | H202 | 62.0° | 60.0° |
| H212 | C21 | C20 | H201 | 60.9° | 60.0° |
| H212 | C21 | C20 | H202 | 179.7° | 180.0° |
| H181 | C18 | N19 | H191 | 59.6° | 60.0° |
| H181 | C18 | N19 | H192 | 179.6° | 176.0° |
| H182 | C18 | N19 | H191 | 59.6° | 60.0° |
| H182 | C18 | N19 | H192 | 60.4° | 64.0° |
| H111 | C11 | C10 | H101 | 170.3° | 180.0° |
| H111 | C11 | C10 | H102 | 53.9° | 59.9° |
| H112 | C11 | C10 | H101 | 68.8° | 60.0° |
| H112 | C11 | C10 | H102 | 174.8° | 180.0° |
| H08 | C08 | C09 | H09 | 2.0° | 0.0° |
| H01 | N01 | C02 | H02 | 0.0° | 0.1° |
| H02 | C02 | C03 | H03 | 0.2° | 0.1° |
