IVU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C29 | C24 | sing | 1.51Å | 1.41Å | |
| C24 | C25 | doub | 1.39Å | 1.40Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C25 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | C22 | doub | 1.39Å | 1.40Å | Aromatic |
| C22 | N28 | sing | 1.39Å | 1.34Å | |
| C22 | N21 | sing | 1.32Å | 1.35Å | Aromatic |
| N21 | C20 | doub | 1.32Å | 1.34Å | Aromatic |
| C20 | C19 | sing | 1.51Å | 1.43Å | |
| C19 | C18 | sing | 1.53Å | 1.53Å | |
| C18 | C14 | sing | 1.51Å | 1.42Å | |
| C14 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.42Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.40Å | Aromatic |
| C16 | C26 | sing | 1.43Å | 1.43Å | |
| C16 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
| C26 | N27 | trip | 1.14Å | 1.10Å | |
| C17 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.51Å | 1.41Å | |
| C11 | C10 | sing | 1.53Å | 1.55Å | |
| C10 | C06 | sing | 1.51Å | 1.41Å | |
| C06 | N01 | doub | 1.32Å | 1.35Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| N01 | C02 | sing | 1.32Å | 1.34Å | Aromatic |
| C05 | C04 | doub | 1.39Å | 1.40Å | Aromatic |
| C04 | C09 | sing | 1.51Å | 1.40Å | |
| C04 | C03 | sing | 1.38Å | 1.40Å | Aromatic |
| C03 | C02 | doub | 1.39Å | 1.39Å | Aromatic |
| C02 | N07 | sing | 1.39Å | 1.34Å | |
| N07 | C08 | sing | 1.46Å | 1.47Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| C29 | H292 | sing | 1.09Å | 1.10Å | |
| C29 | H293 | sing | 1.09Å | 1.10Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| N28 | H281 | sing | 0.97Å | 1.00Å | |
| N28 | H282 | sing | 0.97Å | 1.00Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| 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 | |
| C05 | H05 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C09 | H093 | sing | 1.09Å | 1.10Å | |
| C03 | H03 | sing | 1.08Å | 1.08Å | |
| N07 | H07 | sing | 0.97Å | 1.00Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C08 | H083 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C29 | C24 | C25 | 122.2° | 120.8° |
| C29 | C24 | C23 | 117.5° | 120.7° |
| C24 | C29 | H291 | 109.5° | 109.5° |
| C24 | C29 | H292 | 109.5° | 109.5° |
| C24 | C29 | H293 | 109.5° | 109.4° |
| C25 | C24 | C23 | 120.4° | 118.5° |
| C24 | C25 | C20 | 119.1° | 119.3° |
| C24 | C25 | H25 | 120.4° | 120.4° |
| C24 | C23 | C22 | 118.1° | 119.1° |
| C24 | C23 | H23 | 120.9° | 120.4° |
| C25 | C20 | N21 | 118.6° | 120.9° |
| C25 | C20 | C19 | 127.1° | 119.5° |
| C20 | C25 | H25 | 120.4° | 120.3° |
| C23 | C22 | N28 | 120.7° | 119.7° |
| C23 | C22 | N21 | 120.1° | 120.6° |
| C22 | C23 | H23 | 120.9° | 120.5° |
| N28 | C22 | N21 | 119.2° | 119.7° |
| C22 | N28 | H281 | 109.5° | 120.0° |
| C22 | N28 | H282 | 109.5° | 120.1° |
| C22 | N21 | C20 | 123.6° | 121.6° |
| N21 | C20 | C19 | 114.3° | 119.6° |
| C20 | C19 | C18 | 112.4° | 109.4° |
| C20 | C19 | H191 | 108.7° | 109.5° |
| C20 | C19 | H192 | 108.7° | 109.5° |
| C19 | C18 | C14 | 113.0° | 109.5° |
| C18 | C19 | H191 | 108.7° | 109.5° |
| C18 | C19 | H192 | 108.8° | 109.4° |
| C19 | C18 | H181 | 108.6° | 109.5° |
| C19 | C18 | H182 | 108.6° | 109.5° |
| C18 | C14 | C13 | 127.3° | 119.9° |
| C18 | C14 | C15 | 114.2° | 119.9° |
| C14 | C18 | H181 | 108.6° | 109.5° |
| C14 | C18 | H182 | 108.6° | 109.5° |
| C13 | C14 | C15 | 118.5° | 120.1° |
| C14 | C13 | C12 | 119.7° | 120.3° |
| C14 | C13 | H13 | 120.1° | 119.9° |
| C14 | C15 | C16 | 122.1° | 119.9° |
| C14 | C15 | H15 | 118.9° | 120.1° |
| C13 | C12 | C17 | 120.1° | 120.1° |
| C13 | C12 | C11 | 122.7° | 119.9° |
| C12 | C13 | H13 | 120.1° | 119.8° |
| C15 | C16 | C26 | 120.5° | 120.2° |
| C15 | C16 | C17 | 119.3° | 119.7° |
| C16 | C15 | H15 | 119.0° | 120.1° |
| C26 | C16 | C17 | 120.2° | 120.1° |
| C16 | C26 | N27 | 179.9° | 180.0° |
| C16 | C17 | C12 | 120.3° | 119.8° |
| C16 | C17 | H17 | 119.8° | 120.1° |
| C17 | C12 | C11 | 117.2° | 119.9° |
| C12 | C17 | H17 | 119.9° | 120.1° |
| C12 | C11 | C10 | 108.6° | 109.5° |
| C12 | C11 | H111 | 109.7° | 109.5° |
| C12 | C11 | H112 | 109.7° | 109.5° |
| C11 | C10 | C06 | 115.4° | 109.5° |
| C10 | C11 | H111 | 109.7° | 109.5° |
| C10 | C11 | H112 | 109.7° | 109.5° |
| C11 | C10 | H101 | 108.0° | 109.5° |
| C11 | C10 | H102 | 108.0° | 109.4° |
| C10 | C06 | N01 | 118.9° | 119.5° |
| C10 | C06 | C05 | 122.6° | 119.6° |
| C06 | C10 | H101 | 108.0° | 109.5° |
| C06 | C10 | H102 | 108.0° | 109.4° |
| N01 | C06 | C05 | 118.5° | 120.9° |
| C06 | N01 | C02 | 123.4° | 121.6° |
| C06 | C05 | C04 | 119.3° | 119.4° |
| C06 | C05 | H05 | 120.3° | 120.3° |
| N01 | C02 | C03 | 120.2° | 120.6° |
| N01 | C02 | N07 | 119.2° | 119.7° |
| C05 | C04 | C09 | 120.4° | 120.8° |
| C05 | C04 | C03 | 120.4° | 118.4° |
| C04 | C05 | H05 | 120.3° | 120.3° |
| C09 | C04 | C03 | 119.2° | 120.8° |
| C04 | C09 | H091 | 109.5° | 109.4° |
| C04 | C09 | H092 | 109.4° | 109.5° |
| C04 | C09 | H093 | 109.4° | 109.5° |
| C04 | C03 | C02 | 118.1° | 119.1° |
| C04 | C03 | H03 | 121.0° | 120.4° |
| C03 | C02 | N07 | 120.6° | 119.7° |
| C02 | C03 | H03 | 121.0° | 120.5° |
| C02 | N07 | C08 | 117.5° | 120.0° |
| C02 | N07 | H07 | 107.4° | 120.0° |
| C08 | N07 | H07 | 107.4° | 120.0° |
| N07 | C08 | H081 | 109.5° | 109.5° |
| N07 | C08 | H082 | 109.5° | 109.5° |
| N07 | C08 | H083 | 109.5° | 109.5° |
| H291 | C29 | H292 | 109.5° | 109.5° |
| H291 | C29 | H293 | 109.4° | 109.4° |
| H292 | C29 | H293 | 109.4° | 109.4° |
| H281 | N28 | H282 | 109.4° | 120.0° |
| H191 | C19 | H192 | 109.5° | 109.5° |
| H181 | C18 | H182 | 109.5° | 109.4° |
| H111 | C11 | H112 | 109.5° | 109.4° |
| H101 | C10 | H102 | 109.5° | 109.5° |
| H091 | C09 | H092 | 109.5° | 109.4° |
| H091 | C09 | H093 | 109.5° | 109.5° |
| H092 | C09 | H093 | 109.5° | 109.5° |
| H081 | C08 | H082 | 109.4° | 109.4° |
| H081 | C08 | H083 | 109.5° | 109.5° |
| H082 | C08 | H083 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C29 | C24 | C25 | C23 | 179.9° | 179.7° |
| C29 | C24 | C25 | C20 | 179.8° | 180.0° |
| C29 | C24 | C23 | C22 | 180.0° | 180.0° |
| C24 | C29 | H291 | H292 | 120.0° | 120.1° |
| C24 | C29 | H291 | H293 | 120.0° | 120.0° |
| C24 | C29 | H292 | H293 | 120.0° | 120.0° |
| C29 | C24 | C25 | H25 | 0.2° | 0.0° |
| C29 | C24 | C23 | H23 | 0.0° | 0.0° |
| C24 | C25 | C20 | H25 | 180.0° | 180.0° |
| C25 | C24 | C23 | C22 | 0.1° | 0.3° |
| C24 | C25 | C20 | N21 | 0.8° | 0.0° |
| C24 | C25 | C20 | C19 | 178.8° | 180.0° |
| C25 | C24 | C29 | H291 | 90.0° | 90.0° |
| C25 | C24 | C29 | H292 | 149.9° | 150.0° |
| C25 | C24 | C29 | H293 | 30.0° | 30.0° |
| C25 | C24 | C23 | H23 | 179.9° | 179.7° |
| C23 | C24 | C25 | C20 | 0.2° | 0.3° |
| C24 | C23 | C22 | H23 | 180.0° | 180.0° |
| C24 | C23 | C22 | N28 | 179.6° | 180.0° |
| C24 | C23 | C22 | N21 | 0.5° | 0.0° |
| C23 | C24 | C29 | H291 | 90.0° | 90.3° |
| C23 | C24 | C29 | H292 | 30.0° | 29.8° |
| C23 | C24 | C29 | H293 | 150.0° | 149.7° |
| C23 | C24 | C25 | H25 | 179.8° | 179.7° |
| C25 | C20 | N21 | C22 | 1.3° | 0.3° |
| C25 | C20 | N21 | C19 | 178.2° | 180.0° |
| C25 | C20 | C19 | C18 | 53.2° | 125.0° |
| C25 | C20 | C19 | H191 | 173.7° | 115.0° |
| C25 | C20 | C19 | H192 | 67.2° | 5.1° |
| C23 | C22 | N28 | N21 | 179.1° | 179.9° |
| C23 | C22 | N21 | C20 | 1.2° | 0.3° |
| C23 | C22 | N28 | H281 | 179.1° | 0.0° |
| C23 | C22 | N28 | H282 | 59.1° | 180.0° |
| N28 | C22 | N21 | C20 | 179.7° | 179.7° |
| N28 | C22 | C23 | H23 | 0.4° | 0.1° |
| C22 | N28 | H281 | H282 | 120.0° | 180.0° |
| C22 | N21 | C20 | C19 | 179.5° | 179.7° |
| N21 | C22 | C23 | H23 | 179.5° | 180.0° |
| N21 | C22 | N28 | H281 | 0.0° | 179.9° |
| N21 | C22 | N28 | H282 | 120.0° | 0.1° |
| N21 | C20 | C19 | C18 | 124.8° | 55.0° |
| N21 | C20 | C25 | H25 | 179.2° | 180.0° |
| N21 | C20 | C19 | H191 | 4.4° | 65.0° |
| N21 | C20 | C19 | H192 | 114.8° | 175.0° |
| C20 | C19 | C18 | H191 | 120.4° | 120.0° |
| C20 | C19 | C18 | H192 | 120.4° | 120.0° |
| C20 | C19 | C18 | C14 | 172.3° | 180.0° |
| C19 | C20 | C25 | H25 | 1.2° | 0.0° |
| C20 | C19 | H191 | H192 | 118.6° | 120.0° |
| C20 | C19 | C18 | H181 | 67.2° | 60.0° |
| C20 | C19 | C18 | H182 | 51.7° | 60.0° |
| C19 | C18 | C14 | H181 | 120.5° | 120.1° |
| C19 | C18 | C14 | H182 | 120.5° | 120.0° |
| C19 | C18 | C14 | C13 | 56.8° | 90.0° |
| C19 | C18 | C14 | C15 | 122.0° | 89.7° |
| C18 | C19 | H191 | H192 | 118.7° | 120.0° |
| C19 | C18 | H181 | H182 | 118.4° | 120.0° |
| C18 | C14 | C13 | C15 | 178.8° | 179.7° |
| C18 | C14 | C13 | C12 | 179.7° | 179.7° |
| C18 | C14 | C15 | C16 | 179.6° | 179.7° |
| C14 | C18 | C19 | H191 | 51.8° | 60.0° |
| C14 | C18 | C19 | H192 | 67.3° | 60.0° |
| C14 | C18 | H181 | H182 | 118.4° | 120.0° |
| C18 | C14 | C13 | H13 | 0.3° | 0.2° |
| C18 | C14 | C15 | H15 | 0.4° | 0.3° |
| C14 | C13 | C12 | H13 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.6° | 0.0° |
| C14 | C13 | C12 | C17 | 0.8° | 0.0° |
| C14 | C13 | C12 | C11 | 179.3° | 180.0° |
| C13 | C14 | C18 | H181 | 63.7° | 30.0° |
| C13 | C14 | C18 | H182 | 177.4° | 150.0° |
| C13 | C14 | C15 | H15 | 179.4° | 180.0° |
| C15 | C14 | C13 | C12 | 0.9° | 0.0° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C26 | 179.9° | 180.0° |
| C14 | C15 | C16 | C17 | 0.2° | 0.0° |
| C15 | C14 | C18 | H181 | 117.5° | 150.2° |
| C15 | C14 | C18 | H182 | 1.5° | 30.3° |
| C15 | C14 | C13 | H13 | 179.1° | 180.0° |
| C13 | C12 | C17 | C16 | 0.4° | 0.0° |
| C13 | C12 | C17 | C11 | 178.6° | 180.0° |
| C13 | C12 | C11 | C10 | 109.2° | 90.0° |
| C13 | C12 | C17 | H17 | 179.6° | 180.0° |
| C13 | C12 | C11 | H111 | 10.7° | 150.0° |
| C13 | C12 | C11 | H112 | 130.9° | 30.1° |
| C15 | C16 | C26 | C17 | 179.6° | 179.9° |
| C15 | C16 | C26 | N27 | 157.3° | 148.7° |
| C15 | C16 | C17 | C12 | 0.1° | 0.0° |
| C15 | C16 | C17 | H17 | 179.9° | 180.0° |
| C26 | C16 | C17 | C12 | 179.8° | 180.0° |
| C26 | C16 | C15 | H15 | 0.1° | 0.1° |
| C26 | C16 | C17 | H17 | 0.3° | 0.1° |
| C17 | C16 | C26 | N27 | 22.4° | 31.3° |
| C16 | C17 | C12 | H17 | 180.0° | 180.0° |
| C16 | C17 | C12 | C11 | 179.0° | 180.0° |
| C17 | C16 | C15 | H15 | 179.8° | 180.0° |
| C17 | C12 | C11 | C10 | 69.3° | 90.0° |
| C17 | C12 | C13 | H13 | 179.2° | 180.0° |
| C17 | C12 | C11 | H111 | 170.8° | 30.0° |
| C17 | C12 | C11 | H112 | 50.5° | 149.9° |
| C12 | C11 | C10 | H111 | 119.9° | 120.0° |
| C12 | C11 | C10 | H112 | 119.9° | 120.1° |
| C12 | C11 | C10 | C06 | 178.4° | 180.0° |
| C11 | C12 | C13 | H13 | 0.8° | 0.0° |
| C11 | C12 | C17 | H17 | 1.1° | 0.0° |
| C12 | C11 | H111 | H112 | 120.4° | 120.0° |
| C12 | C11 | C10 | H101 | 60.7° | 60.0° |
| C12 | C11 | C10 | H102 | 57.6° | 60.1° |
| C11 | C10 | C06 | H101 | 120.9° | 120.0° |
| C11 | C10 | C06 | H102 | 120.8° | 119.9° |
| C11 | C10 | C06 | N01 | 127.9° | 55.1° |
| C11 | C10 | C06 | C05 | 52.7° | 125.0° |
| C10 | C11 | H111 | H112 | 120.4° | 120.0° |
| C11 | C10 | H101 | H102 | 117.3° | 119.9° |
| C10 | C06 | N01 | C05 | 179.5° | 179.9° |
| C10 | C06 | N01 | C02 | 179.8° | 180.0° |
| C10 | C06 | C05 | C04 | 179.9° | 180.0° |
| C06 | C10 | C11 | H111 | 58.5° | 60.0° |
| C06 | C10 | C11 | H112 | 61.7° | 59.9° |
| C06 | C10 | H101 | H102 | 117.3° | 120.0° |
| C10 | C06 | C05 | H05 | 0.1° | 0.0° |
| N01 | C06 | C05 | C04 | 0.4° | 0.0° |
| C06 | N01 | C02 | C03 | 0.1° | 0.1° |
| C06 | N01 | C02 | N07 | 179.8° | 179.9° |
| N01 | C06 | C10 | H101 | 111.3° | 64.9° |
| N01 | C06 | C10 | H102 | 7.0° | 175.0° |
| N01 | C06 | C05 | H05 | 179.6° | 180.0° |
| C05 | C06 | N01 | C02 | 0.3° | 0.1° |
| C06 | C05 | C04 | H05 | 180.0° | 180.0° |
| C06 | C05 | C04 | C09 | 179.7° | 179.9° |
| C06 | C05 | C04 | C03 | 0.3° | 0.0° |
| C05 | C06 | C10 | H101 | 68.2° | 115.0° |
| C05 | C06 | C10 | H102 | 173.5° | 5.1° |
| N01 | C02 | C03 | C04 | 0.0° | 0.1° |
| N01 | C02 | C03 | N07 | 179.6° | 180.0° |
| N01 | C02 | N07 | C08 | 179.8° | 179.9° |
| N01 | C02 | C03 | H03 | 180.0° | 179.9° |
| N01 | C02 | N07 | H07 | 59.1° | 0.0° |
| C05 | C04 | C09 | C03 | 180.0° | 179.9° |
| C05 | C04 | C03 | C02 | 0.1° | 0.0° |
| C05 | C04 | C09 | H091 | 90.0° | 90.1° |
| C05 | C04 | C09 | H092 | 150.0° | 29.9° |
| C05 | C04 | C09 | H093 | 30.0° | 150.0° |
| C05 | C04 | C03 | H03 | 179.9° | 179.9° |
| C09 | C04 | C03 | C02 | 179.9° | 179.9° |
| C09 | C04 | C05 | H05 | 0.3° | 0.1° |
| C04 | C09 | H091 | H092 | 120.0° | 120.0° |
| C04 | C09 | H091 | H093 | 120.0° | 120.0° |
| C04 | C09 | H092 | H093 | 120.0° | 120.1° |
| C09 | C04 | C03 | H03 | 0.1° | 0.0° |
| C04 | C03 | C02 | H03 | 180.0° | 180.0° |
| C04 | C03 | C02 | N07 | 179.7° | 180.0° |
| C03 | C04 | C05 | H05 | 179.7° | 180.0° |
| C03 | C04 | C09 | H091 | 90.0° | 90.0° |
| C03 | C04 | C09 | H092 | 30.0° | 150.0° |
| C03 | C04 | C09 | H093 | 150.0° | 30.0° |
| C03 | C02 | N07 | C08 | 0.6° | 0.1° |
| C03 | C02 | N07 | H07 | 120.6° | 179.9° |
| C02 | N07 | C08 | H07 | 121.1° | 179.9° |
| N07 | C02 | C03 | H03 | 0.3° | 0.1° |
| C02 | N07 | C08 | H081 | 180.0° | 180.0° |
| C02 | N07 | C08 | H082 | 60.0° | 60.1° |
| C02 | N07 | C08 | H083 | 60.0° | 59.9° |
| N07 | C08 | H081 | H082 | 120.0° | 120.0° |
| N07 | C08 | H081 | H083 | 120.0° | 120.1° |
| N07 | C08 | H082 | H083 | 120.0° | 120.0° |
| H291 | C29 | H292 | H293 | 119.9° | 119.9° |
| H191 | C19 | C18 | H181 | 172.4° | 180.0° |
| H191 | C19 | C18 | H182 | 68.7° | 60.0° |
| H192 | C19 | C18 | H181 | 53.2° | 60.0° |
| H192 | C19 | C18 | H182 | 172.2° | 180.0° |
| H111 | C11 | C10 | H101 | 179.4° | 60.1° |
| H111 | C11 | C10 | H102 | 62.3° | 179.9° |
| H112 | C11 | C10 | H101 | 59.1° | 180.0° |
| H112 | C11 | C10 | H102 | 177.4° | 60.0° |
| H091 | C09 | H092 | H093 | 120.0° | 120.0° |
| H07 | N07 | C08 | H081 | 58.9° | 0.1° |
| H07 | N07 | C08 | H082 | 178.9° | 120.1° |
| H07 | N07 | C08 | H083 | 61.2° | 120.0° |
| H081 | C08 | H082 | H083 | 120.0° | 120.0° |
