6OB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C10 | C9 | sing | 1.51Å | 1.51Å | |
| C18 | C17 | sing | 1.53Å | 1.51Å | |
| C17 | C16 | sing | 1.53Å | 1.52Å | |
| C16 | C15 | sing | 1.53Å | 1.52Å | |
| C15 | C14 | sing | 1.53Å | 1.52Å | |
| C14 | C13 | sing | 1.51Å | 1.51Å | |
| C13 | C12 | doub | 1.31Å | 1.33Å | |
| C12 | C11 | sing | 1.51Å | 1.51Å | |
| C9 | C8 | doub | 1.31Å | 1.33Å | |
| C8 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | C6 | sing | 1.51Å | 1.51Å | |
| C6 | O3 | doub | 1.21Å | 1.22Å | |
| C6 | C5 | sing | 1.51Å | 1.51Å | |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C1 | O1 | doub | 1.21Å | 1.25Å | |
| C1 | O2 | sing | 1.34Å | 1.25Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H183 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C8 | HA | sing | 1.08Å | 1.08Å | |
| C7 | HA1 | sing | 1.09Å | 1.10Å | |
| C7 | HB2 | sing | 1.09Å | 1.10Å | |
| C5 | HB1 | sing | 1.09Å | 1.10Å | |
| C5 | HC2 | sing | 1.09Å | 1.10Å | |
| C4 | HC1 | sing | 1.09Å | 1.10Å | |
| C4 | HD2 | sing | 1.09Å | 1.10Å | |
| C3 | HD1 | sing | 1.09Å | 1.10Å | |
| C3 | HE2 | sing | 1.09Å | 1.10Å | |
| C2 | HE1 | sing | 1.09Å | 1.10Å | |
| C2 | HF2 | sing | 1.09Å | 1.10Å | |
| O2 | HB | sing | 0.97Å | 0.95Å | |
| OXT | HOT | sing | 0.97Å | 0.95Å | |
| OXT | C10 | sing | 1.43Å | 1.78Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | C9 | 109.5° | 109.5° |
| C10 | C11 | C12 | 109.4° | 109.5° |
| C11 | C10 | H10 | 108.7° | 109.5° |
| C10 | C11 | H111 | 109.5° | 109.5° |
| C10 | C11 | H112 | 109.5° | 109.5° |
| C11 | C10 | OXT | 108.4° | 109.5° |
| C10 | C9 | C8 | 120.0° | 120.0° |
| C9 | C10 | H10 | 112.2° | 109.4° |
| C10 | C9 | H9 | 120.0° | 120.0° |
| C9 | C10 | OXT | 104.6° | 109.4° |
| C18 | C17 | C16 | 110.9° | 109.5° |
| C17 | C18 | H181 | 109.5° | 109.5° |
| C17 | C18 | H182 | 109.5° | 109.5° |
| C17 | C18 | H183 | 109.5° | 109.5° |
| C18 | C17 | H171 | 109.0° | 109.5° |
| C18 | C17 | H172 | 108.7° | 109.5° |
| C17 | C16 | C15 | 111.0° | 109.5° |
| C16 | C17 | H171 | 109.0° | 109.4° |
| C16 | C17 | H172 | 108.7° | 109.5° |
| C17 | C16 | H161 | 108.9° | 109.4° |
| C17 | C16 | H162 | 108.6° | 109.5° |
| C16 | C15 | C14 | 111.0° | 109.5° |
| C15 | C16 | H161 | 109.0° | 109.5° |
| C15 | C16 | H162 | 108.6° | 109.5° |
| C16 | C15 | H151 | 108.9° | 109.5° |
| C16 | C15 | H152 | 108.6° | 109.5° |
| C15 | C14 | C13 | 109.4° | 109.5° |
| C14 | C15 | H151 | 108.9° | 109.5° |
| C14 | C15 | H152 | 108.6° | 109.5° |
| C15 | C14 | H141 | 109.5° | 109.4° |
| C15 | C14 | H142 | 109.5° | 109.5° |
| C14 | C13 | C12 | 120.0° | 120.0° |
| C13 | C14 | H141 | 109.5° | 109.4° |
| C13 | C14 | H142 | 109.5° | 109.5° |
| C14 | C13 | H13 | 120.0° | 120.0° |
| C13 | C12 | C11 | 120.0° | 120.0° |
| C12 | C13 | H13 | 120.0° | 120.0° |
| C13 | C12 | H12 | 120.0° | 120.0° |
| C12 | C11 | H111 | 109.5° | 109.5° |
| C12 | C11 | H112 | 109.5° | 109.5° |
| C11 | C12 | H12 | 120.0° | 120.0° |
| C9 | C8 | C7 | 120.0° | 120.0° |
| C8 | C9 | H9 | 120.0° | 120.0° |
| C9 | C8 | HA | 120.0° | 120.0° |
| C8 | C7 | C6 | 109.5° | 109.5° |
| C7 | C8 | HA | 120.0° | 120.0° |
| C8 | C7 | HA1 | 109.5° | 109.5° |
| C8 | C7 | HB2 | 109.5° | 109.4° |
| C7 | C6 | O3 | 120.1° | 120.0° |
| C7 | C6 | C5 | 119.7° | 120.0° |
| C6 | C7 | HA1 | 109.5° | 109.5° |
| C6 | C7 | HB2 | 109.5° | 109.4° |
| O3 | C6 | C5 | 120.2° | 120.0° |
| C6 | C5 | C4 | 109.4° | 109.5° |
| C6 | C5 | HB1 | 109.5° | 109.5° |
| C6 | C5 | HC2 | 109.5° | 109.5° |
| C5 | C4 | C3 | 110.9° | 109.5° |
| C4 | C5 | HB1 | 109.5° | 109.5° |
| C4 | C5 | HC2 | 109.5° | 109.4° |
| C5 | C4 | HC1 | 109.0° | 109.5° |
| C5 | C4 | HD2 | 108.6° | 109.5° |
| C4 | C3 | C2 | 111.0° | 109.5° |
| C3 | C4 | HC1 | 109.0° | 109.5° |
| C3 | C4 | HD2 | 108.6° | 109.4° |
| C4 | C3 | HD1 | 109.0° | 109.5° |
| C4 | C3 | HE2 | 108.6° | 109.4° |
| C3 | C2 | C1 | 109.5° | 109.5° |
| C2 | C3 | HD1 | 108.9° | 109.5° |
| C2 | C3 | HE2 | 108.7° | 109.5° |
| C3 | C2 | HE1 | 109.5° | 109.5° |
| C3 | C2 | HF2 | 109.4° | 109.4° |
| C2 | C1 | O1 | 118.5° | 120.0° |
| C2 | C1 | O2 | 118.4° | 120.0° |
| C1 | C2 | HE1 | 109.5° | 109.5° |
| C1 | C2 | HF2 | 109.5° | 109.5° |
| O1 | C1 | O2 | 123.0° | 120.0° |
| C1 | O2 | HB | 109.5° | 117.1° |
| H10 | C10 | OXT | 113.3° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H181 | C18 | H182 | 109.5° | 109.4° |
| H181 | C18 | H183 | 109.4° | 109.4° |
| H182 | C18 | H183 | 109.5° | 109.5° |
| H171 | C17 | H172 | 110.6° | 109.5° |
| H161 | C16 | H162 | 110.7° | 109.5° |
| H151 | C15 | H152 | 110.7° | 109.5° |
| H141 | C14 | H142 | 109.4° | 109.5° |
| HA1 | C7 | HB2 | 109.5° | 109.5° |
| HB1 | C5 | HC2 | 109.5° | 109.4° |
| HC1 | C4 | HD2 | 110.7° | 109.4° |
| HD1 | C3 | HE2 | 110.7° | 109.4° |
| HE1 | C2 | HF2 | 109.5° | 109.4° |
| HOT | OXT | C10 | 109.5° | 114.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | C9 | H10 | 120.8° | 120.0° |
| C11 | C10 | C9 | OXT | 116.0° | 120.0° |
| C10 | C11 | C12 | C13 | 103.0° | 126.3° |
| C10 | C11 | C12 | H111 | 120.0° | 120.0° |
| C10 | C11 | C12 | H112 | 120.0° | 120.0° |
| C11 | C10 | C9 | C8 | 169.8° | 125.0° |
| C11 | C10 | H10 | OXT | 120.5° | 120.1° |
| C10 | C11 | H111 | H112 | 120.0° | 120.0° |
| C11 | C10 | C9 | H9 | 10.2° | 55.0° |
| C10 | C11 | C12 | H12 | 77.0° | 53.6° |
| C11 | C10 | OXT | HOT | 9.5° | 60.0° |
| C9 | C10 | C11 | C12 | 68.9° | 175.0° |
| C10 | C9 | C8 | H9 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 180.0° | 180.0° |
| C9 | C10 | H10 | OXT | 118.2° | 120.0° |
| C9 | C10 | C11 | H111 | 171.1° | 65.0° |
| C9 | C10 | C11 | H112 | 51.1° | 55.0° |
| C10 | C9 | C8 | HA | 0.0° | 0.0° |
| C9 | C10 | OXT | HOT | 126.3° | 60.0° |
| C18 | C17 | C16 | H171 | 120.0° | 120.0° |
| C18 | C17 | C16 | H172 | 119.4° | 120.0° |
| C18 | C17 | C16 | C15 | 82.0° | 180.0° |
| C17 | C18 | H181 | H182 | 120.0° | 120.0° |
| C17 | C18 | H181 | H183 | 120.0° | 120.0° |
| C17 | C18 | H182 | H183 | 120.0° | 120.1° |
| C18 | C17 | H171 | H172 | 119.4° | 120.1° |
| C18 | C17 | C16 | H161 | 158.0° | 60.0° |
| C18 | C17 | C16 | H162 | 37.3° | 60.0° |
| C17 | C16 | C15 | H161 | 120.0° | 119.9° |
| C17 | C16 | C15 | H162 | 119.4° | 120.0° |
| C17 | C16 | C15 | C14 | 107.8° | 180.0° |
| C16 | C17 | C18 | H181 | 29.5° | 60.0° |
| C16 | C17 | C18 | H182 | 149.5° | 180.0° |
| C16 | C17 | C18 | H183 | 90.5° | 59.9° |
| C16 | C17 | H171 | H172 | 119.4° | 120.0° |
| C17 | C16 | H161 | H162 | 119.4° | 120.0° |
| C17 | C16 | C15 | H151 | 132.2° | 60.0° |
| C17 | C16 | C15 | H152 | 11.5° | 60.0° |
| C16 | C15 | C14 | H151 | 120.0° | 120.0° |
| C16 | C15 | C14 | H152 | 119.3° | 120.0° |
| C16 | C15 | C14 | C13 | 154.7° | 180.0° |
| C15 | C16 | C17 | H171 | 38.0° | 60.0° |
| C15 | C16 | C17 | H172 | 158.5° | 60.0° |
| C15 | C16 | H161 | H162 | 119.3° | 120.1° |
| C16 | C15 | H151 | H152 | 119.3° | 120.0° |
| C16 | C15 | C14 | H141 | 85.3° | 60.0° |
| C16 | C15 | C14 | H142 | 34.7° | 60.0° |
| C15 | C14 | C13 | H141 | 120.0° | 119.9° |
| C15 | C14 | C13 | H142 | 120.0° | 120.0° |
| C15 | C14 | C13 | C12 | 137.0° | 127.6° |
| C14 | C15 | C16 | H161 | 12.1° | 60.1° |
| C14 | C15 | C16 | H162 | 132.8° | 60.0° |
| C14 | C15 | H151 | H152 | 119.4° | 120.0° |
| C15 | C14 | H141 | H142 | 120.0° | 120.0° |
| C15 | C14 | C13 | H13 | 43.0° | 52.4° |
| C14 | C13 | C12 | H13 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.0° | 7.5° |
| C13 | C14 | C15 | H151 | 34.7° | 60.0° |
| C13 | C14 | C15 | H152 | 86.0° | 60.0° |
| C13 | C14 | H141 | H142 | 120.0° | 120.0° |
| C14 | C13 | C12 | H12 | 180.0° | 172.5° |
| C13 | C12 | C11 | H12 | 180.0° | 180.0° |
| C13 | C12 | C11 | H111 | 17.0° | 6.4° |
| C13 | C12 | C11 | H112 | 137.0° | 113.7° |
| C12 | C13 | C14 | H141 | 103.0° | 7.7° |
| C12 | C13 | C14 | H142 | 17.0° | 112.4° |
| C12 | C11 | C10 | H10 | 54.1° | 55.1° |
| C12 | C11 | H111 | H112 | 120.0° | 120.0° |
| C11 | C12 | C13 | H13 | 180.0° | 172.5° |
| C12 | C11 | C10 | OXT | 177.6° | 65.0° |
| C9 | C8 | C7 | HA | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 123.6° | 124.9° |
| C8 | C9 | C10 | H10 | 69.3° | 115.0° |
| C9 | C8 | C7 | HA1 | 3.6° | 115.0° |
| C9 | C8 | C7 | HB2 | 116.4° | 5.0° |
| C8 | C9 | C10 | OXT | 53.9° | 5.0° |
| C8 | C7 | C6 | HA1 | 120.0° | 120.1° |
| C8 | C7 | C6 | HB2 | 120.0° | 119.9° |
| C8 | C7 | C6 | O3 | 64.8° | 0.1° |
| C8 | C7 | C6 | C5 | 115.2° | 180.0° |
| C7 | C8 | C9 | H9 | 0.0° | 0.0° |
| C8 | C7 | HA1 | HB2 | 120.0° | 119.9° |
| C7 | C6 | O3 | C5 | 180.0° | 179.9° |
| C7 | C6 | C5 | C4 | 143.9° | 180.0° |
| C6 | C7 | C8 | HA | 56.4° | 55.0° |
| C6 | C7 | HA1 | HB2 | 120.0° | 120.0° |
| C7 | C6 | C5 | HB1 | 96.2° | 59.9° |
| C7 | C6 | C5 | HC2 | 23.9° | 60.1° |
| O3 | C6 | C5 | C4 | 36.1° | 0.0° |
| O3 | C6 | C7 | HA1 | 175.2° | 120.0° |
| O3 | C6 | C7 | HB2 | 55.2° | 120.0° |
| O3 | C6 | C5 | HB1 | 83.9° | 120.0° |
| O3 | C6 | C5 | HC2 | 156.1° | 120.0° |
| C6 | C5 | C4 | HB1 | 120.0° | 120.1° |
| C6 | C5 | C4 | HC2 | 120.0° | 120.0° |
| C6 | C5 | C4 | C3 | 137.9° | 180.0° |
| C5 | C6 | C7 | HA1 | 4.8° | 59.9° |
| C5 | C6 | C7 | HB2 | 124.8° | 60.1° |
| C6 | C5 | HB1 | HC2 | 120.0° | 120.0° |
| C6 | C5 | C4 | HC1 | 17.9° | 59.9° |
| C6 | C5 | C4 | HD2 | 102.7° | 60.0° |
| C5 | C4 | C3 | HC1 | 120.0° | 120.1° |
| C5 | C4 | C3 | HD2 | 119.4° | 120.0° |
| C5 | C4 | C3 | C2 | 53.2° | 180.0° |
| C4 | C5 | HB1 | HC2 | 120.0° | 119.9° |
| C5 | C4 | HC1 | HD2 | 119.4° | 120.0° |
| C5 | C4 | C3 | HD1 | 66.8° | 59.9° |
| C5 | C4 | C3 | HE2 | 172.6° | 60.0° |
| C4 | C3 | C2 | HD1 | 120.0° | 120.0° |
| C4 | C3 | C2 | HE2 | 119.3° | 120.0° |
| C4 | C3 | C2 | C1 | 53.3° | 180.0° |
| C3 | C4 | C5 | HB1 | 102.1° | 60.0° |
| C3 | C4 | C5 | HC2 | 17.9° | 60.0° |
| C3 | C4 | HC1 | HD2 | 119.4° | 119.9° |
| C4 | C3 | HD1 | HE2 | 119.3° | 119.9° |
| C4 | C3 | C2 | HE1 | 66.8° | 60.0° |
| C4 | C3 | C2 | HF2 | 173.2° | 60.0° |
| C3 | C2 | C1 | HE1 | 120.0° | 120.0° |
| C3 | C2 | C1 | HF2 | 120.0° | 120.0° |
| C3 | C2 | C1 | O1 | 86.8° | 0.1° |
| C3 | C2 | C1 | O2 | 93.2° | 180.0° |
| C2 | C3 | C4 | HC1 | 173.2° | 59.9° |
| C2 | C3 | C4 | HD2 | 66.2° | 60.0° |
| C2 | C3 | HD1 | HE2 | 119.4° | 120.0° |
| C3 | C2 | HE1 | HF2 | 120.0° | 119.9° |
| C2 | C1 | O1 | O2 | 180.0° | 179.9° |
| C1 | C2 | C3 | HD1 | 173.2° | 59.9° |
| C1 | C2 | C3 | HE2 | 66.1° | 60.0° |
| C1 | C2 | HE1 | HF2 | 120.0° | 120.0° |
| C2 | C1 | O2 | HB | 180.0° | 180.0° |
| O1 | C1 | C2 | HE1 | 33.2° | 120.0° |
| O1 | C1 | C2 | HF2 | 153.3° | 120.0° |
| O1 | C1 | O2 | HB | 0.0° | 0.0° |
| O2 | C1 | C2 | HE1 | 146.8° | 60.0° |
| O2 | C1 | C2 | HF2 | 26.8° | 60.0° |
| H10 | C10 | C11 | H111 | 65.9° | 175.0° |
| H10 | C10 | C11 | H112 | 174.1° | 64.9° |
| H10 | C10 | C9 | H9 | 110.6° | 65.0° |
| H10 | C10 | OXT | HOT | 111.2° | 180.0° |
| H111 | C11 | C12 | H12 | 163.0° | 173.6° |
| H111 | C11 | C10 | OXT | 57.6° | 54.9° |
| H112 | C11 | C12 | H12 | 43.0° | 66.4° |
| H112 | C11 | C10 | OXT | 62.4° | 175.0° |
| H9 | C9 | C8 | HA | 179.9° | 180.0° |
| H9 | C9 | C10 | OXT | 126.1° | 175.0° |
| H181 | C18 | H182 | H183 | 120.0° | 119.9° |
| H181 | C18 | C17 | H171 | 149.5° | 180.0° |
| H181 | C18 | C17 | H172 | 90.0° | 60.0° |
| H182 | C18 | C17 | H171 | 90.5° | 60.1° |
| H182 | C18 | C17 | H172 | 30.1° | 60.0° |
| H183 | C18 | C17 | H171 | 29.5° | 60.0° |
| H183 | C18 | C17 | H172 | 150.1° | 179.9° |
| H171 | C17 | C16 | H161 | 82.0° | 180.0° |
| H171 | C17 | C16 | H162 | 157.3° | 60.0° |
| H172 | C17 | C16 | H161 | 38.6° | 60.0° |
| H172 | C17 | C16 | H162 | 82.1° | 180.0° |
| H161 | C16 | C15 | H151 | 107.9° | 180.0° |
| H161 | C16 | C15 | H152 | 131.5° | 59.9° |
| H162 | C16 | C15 | H151 | 12.8° | 60.0° |
| H162 | C16 | C15 | H152 | 107.8° | 180.0° |
| H151 | C15 | C14 | H141 | 154.7° | 180.0° |
| H151 | C15 | C14 | H142 | 85.3° | 60.0° |
| H152 | C15 | C14 | H141 | 34.0° | 60.0° |
| H152 | C15 | C14 | H142 | 154.0° | 180.0° |
| H141 | C14 | C13 | H13 | 77.0° | 172.4° |
| H142 | C14 | C13 | H13 | 163.0° | 67.6° |
| H13 | C13 | C12 | H12 | 0.0° | 7.5° |
| HA | C8 | C7 | HA1 | 176.4° | 65.0° |
| HA | C8 | C7 | HB2 | 63.6° | 175.0° |
| HB1 | C5 | C4 | HC1 | 137.9° | 180.0° |
| HB1 | C5 | C4 | HD2 | 17.2° | 60.0° |
| HC2 | C5 | C4 | HC1 | 102.1° | 60.1° |
| HC2 | C5 | C4 | HD2 | 137.3° | 180.0° |
| HC1 | C4 | C3 | HD1 | 53.2° | NaN° |
| HC1 | C4 | C3 | HE2 | 67.5° | 60.1° |
| HD2 | C4 | C3 | HD1 | 173.8° | 60.1° |
| HD2 | C4 | C3 | HE2 | 53.2° | 180.0° |
| HD1 | C3 | C2 | HE1 | 53.2° | 180.0° |
| HD1 | C3 | C2 | HF2 | 66.8° | 60.1° |
| HE2 | C3 | C2 | HE1 | 173.9° | 60.0° |
| HE2 | C3 | C2 | HF2 | 53.9° | 180.0° |
