255
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C06 | C14 | doub | 1.36Å | 1.54Å | Aromatic |
| C06 | C09 | sing | 1.39Å | 1.54Å | Aromatic |
| C14 | C28 | sing | 1.40Å | 1.54Å | Aromatic |
| C09 | C27 | doub | 1.38Å | 1.53Å | Aromatic |
| C28 | N22 | doub | 1.34Å | 1.50Å | Aromatic |
| C28 | C29 | sing | 1.42Å | 1.54Å | Aromatic |
| N22 | C15 | sing | 1.31Å | 1.51Å | Aromatic |
| C27 | C29 | sing | 1.41Å | 1.55Å | Aromatic |
| C27 | N23 | sing | 1.39Å | 1.46Å | |
| C29 | C16 | doub | 1.40Å | 1.51Å | Aromatic |
| N23 | C19 | sing | 1.39Å | 1.45Å | |
| C15 | C18 | doub | 1.40Å | 1.54Å | Aromatic |
| C16 | C18 | sing | 1.39Å | 1.50Å | Aromatic |
| C08 | C19 | doub | 1.39Å | 1.54Å | Aromatic |
| C08 | C05 | sing | 1.38Å | 1.50Å | Aromatic |
| C18 | C17 | sing | 1.48Å | 1.53Å | Aromatic |
| C19 | N21 | sing | 1.33Å | 1.49Å | Aromatic |
| C05 | C04 | doub | 1.39Å | 1.50Å | Aromatic |
| N21 | C07 | doub | 1.32Å | 1.51Å | Aromatic |
| C17 | C11 | doub | 1.39Å | 1.54Å | Aromatic |
| C17 | C10 | sing | 1.39Å | 1.53Å | Aromatic |
| C11 | C13 | sing | 1.38Å | 1.53Å | Aromatic |
| C04 | C07 | sing | 1.38Å | 1.53Å | Aromatic |
| C10 | C12 | doub | 1.38Å | 1.53Å | Aromatic |
| C13 | C20 | doub | 1.38Å | 1.53Å | Aromatic |
| C12 | C20 | sing | 1.38Å | 1.54Å | Aromatic |
| C20 | S31 | sing | 1.76Å | 1.82Å | |
| O26 | S31 | doub | 1.42Å | 1.66Å | |
| S31 | O25 | doub | 1.42Å | 1.66Å | |
| S31 | N24 | sing | 1.66Å | 1.72Å | |
| N24 | C30 | sing | 1.46Å | 1.48Å | |
| C03 | C30 | sing | 1.53Å | 1.55Å | |
| C30 | C02 | sing | 1.53Å | 1.55Å | |
| C30 | C01 | sing | 1.53Å | 1.54Å | |
| N24 | HN24 | sing | 0.97Å | 1.00Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C02 | H023 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H033 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C06 | H06 | sing | 1.08Å | 1.08Å | |
| C09 | H09 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| N23 | HN23 | sing | 0.97Å | 1.00Å | |
| C07 | H07 | sing | 1.08Å | 1.08Å | |
| C04 | H04 | sing | 1.08Å | 1.08Å | |
| C05 | H05 | sing | 1.08Å | 1.08Å | |
| C08 | H08 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C06 | C09 | 120.0° | 121.1° |
| C06 | C14 | C28 | 120.0° | 120.2° |
| C06 | C14 | H14 | 120.0° | 119.9° |
| C14 | C06 | H06 | 120.0° | 119.5° |
| C06 | C09 | C27 | 120.0° | 120.6° |
| C09 | C06 | H06 | 120.0° | 119.4° |
| C06 | C09 | H09 | 120.0° | 119.7° |
| C14 | C28 | N22 | 120.0° | 120.8° |
| C14 | C28 | C29 | 120.0° | 119.1° |
| C28 | C14 | H14 | 120.0° | 120.0° |
| C09 | C27 | C29 | 120.0° | 119.3° |
| C09 | C27 | N23 | 119.8° | 120.4° |
| C27 | C09 | H09 | 120.0° | 119.7° |
| N22 | C28 | C29 | 120.0° | 120.1° |
| C28 | N22 | C15 | 120.0° | 121.7° |
| C28 | C29 | C27 | 120.0° | 119.6° |
| C28 | C29 | C16 | 120.0° | 119.2° |
| N22 | C15 | C18 | 120.1° | 121.6° |
| N22 | C15 | H15 | 120.0° | 119.2° |
| C29 | C27 | N23 | 120.1° | 120.3° |
| C27 | C29 | C16 | 120.1° | 121.2° |
| C27 | N23 | C19 | 119.9° | 120.0° |
| C27 | N23 | HN23 | 120.1° | 120.0° |
| C29 | C16 | C18 | 120.0° | 118.0° |
| C29 | C16 | H16 | 120.0° | 121.0° |
| N23 | C19 | C08 | 120.0° | 119.7° |
| N23 | C19 | N21 | 120.0° | 119.7° |
| C19 | N23 | HN23 | 120.1° | 120.0° |
| C15 | C18 | C16 | 120.0° | 119.5° |
| C15 | C18 | C17 | 120.0° | 120.2° |
| C18 | C15 | H15 | 120.0° | 119.2° |
| C16 | C18 | C17 | 120.0° | 120.2° |
| C18 | C16 | H16 | 120.0° | 121.0° |
| C19 | C08 | C05 | 120.0° | 119.1° |
| C08 | C19 | N21 | 120.1° | 120.6° |
| C19 | C08 | H08 | 120.0° | 120.5° |
| C08 | C05 | C04 | 120.0° | 118.5° |
| C08 | C05 | H05 | 120.0° | 120.7° |
| C05 | C08 | H08 | 120.0° | 120.4° |
| C18 | C17 | C11 | 120.0° | 120.1° |
| C18 | C17 | C10 | 120.0° | 120.1° |
| C19 | N21 | C07 | 120.0° | 121.6° |
| C05 | C04 | C07 | 120.0° | 119.3° |
| C05 | C04 | H04 | 120.0° | 120.3° |
| C04 | C05 | H05 | 120.0° | 120.8° |
| N21 | C07 | C04 | 120.0° | 120.9° |
| N21 | C07 | H07 | 120.0° | 119.5° |
| C11 | C17 | C10 | 120.0° | 119.8° |
| C17 | C11 | C13 | 120.0° | 119.9° |
| C17 | C11 | H11 | 120.0° | 120.1° |
| C17 | C10 | C12 | 120.0° | 119.8° |
| C17 | C10 | H10 | 120.0° | 120.1° |
| C11 | C13 | C20 | 120.0° | 120.1° |
| C11 | C13 | H13 | 120.0° | 119.9° |
| C13 | C11 | H11 | 120.0° | 120.0° |
| C04 | C07 | H07 | 120.0° | 119.6° |
| C07 | C04 | H04 | 120.0° | 120.4° |
| C10 | C12 | C20 | 120.0° | 120.2° |
| C12 | C10 | H10 | 120.0° | 120.1° |
| C10 | C12 | H12 | 120.0° | 119.9° |
| C13 | C20 | C12 | 120.0° | 120.2° |
| C13 | C20 | S31 | 120.1° | 119.9° |
| C20 | C13 | H13 | 120.0° | 119.9° |
| C12 | C20 | S31 | 119.9° | 119.8° |
| C20 | C12 | H12 | 120.0° | 120.0° |
| C20 | S31 | O26 | 109.4° | 106.4° |
| C20 | S31 | O25 | 109.4° | 106.4° |
| C20 | S31 | N24 | 109.4° | 107.2° |
| O26 | S31 | O25 | 109.5° | 123.2° |
| O26 | S31 | N24 | 109.5° | 106.4° |
| O25 | S31 | N24 | 109.6° | 106.4° |
| S31 | N24 | C30 | 110.0° | 120.0° |
| S31 | N24 | HN24 | 109.3° | 120.0° |
| N24 | C30 | C03 | 109.5° | 109.5° |
| N24 | C30 | C02 | 109.6° | 109.4° |
| N24 | C30 | C01 | 109.4° | 109.5° |
| C30 | N24 | HN24 | 109.3° | 120.0° |
| C03 | C30 | C02 | 109.5° | 109.5° |
| C03 | C30 | C01 | 109.3° | 109.5° |
| C30 | C03 | H031 | 109.5° | 109.5° |
| C30 | C03 | H032 | 109.5° | 109.5° |
| C30 | C03 | H033 | 109.4° | 109.5° |
| C02 | C30 | C01 | 109.4° | 109.5° |
| C30 | C02 | H021 | 109.5° | 109.5° |
| C30 | C02 | H022 | 109.5° | 109.5° |
| C30 | C02 | H023 | 109.4° | 109.5° |
| C30 | C01 | H011 | 109.5° | 109.5° |
| C30 | C01 | H012 | 109.5° | 109.5° |
| C30 | C01 | H013 | 109.5° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.4° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H021 | C02 | H022 | 109.5° | 109.5° |
| H021 | C02 | H023 | 109.5° | 109.5° |
| H022 | C02 | H023 | 109.5° | 109.4° |
| H031 | C03 | H032 | 109.5° | 109.5° |
| H031 | C03 | H033 | 109.5° | 109.5° |
| H032 | C03 | H033 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C06 | C09 | H06 | 180.0° | 180.0° |
| C06 | C14 | C28 | H14 | 180.0° | 180.0° |
| C14 | C06 | C09 | C27 | 0.0° | 0.0° |
| C06 | C14 | C28 | N22 | 180.0° | 180.0° |
| C06 | C14 | C28 | C29 | 0.0° | 0.0° |
| C14 | C06 | C09 | H09 | 179.9° | 180.0° |
| C09 | C06 | C14 | C28 | 0.1° | 0.0° |
| C06 | C09 | C27 | H09 | 180.0° | 180.0° |
| C06 | C09 | C27 | C29 | 0.0° | 0.0° |
| C06 | C09 | C27 | N23 | 180.0° | 180.0° |
| C09 | C06 | C14 | H14 | 179.9° | 180.0° |
| C14 | C28 | N22 | C29 | 180.0° | 179.9° |
| C14 | C28 | N22 | C15 | 180.0° | 179.9° |
| C14 | C28 | C29 | C27 | 0.0° | 0.1° |
| C14 | C28 | C29 | C16 | 180.0° | 179.7° |
| C28 | C14 | C06 | H06 | 179.9° | 180.0° |
| C09 | C27 | C29 | C28 | 0.1° | 0.1° |
| C09 | C27 | C29 | N23 | 180.0° | 180.0° |
| C09 | C27 | C29 | C16 | 180.0° | 179.8° |
| C09 | C27 | N23 | C19 | 51.2° | 25.0° |
| C27 | C09 | C06 | H06 | 179.9° | 180.0° |
| C09 | C27 | N23 | HN23 | 128.8° | 154.9° |
| N22 | C28 | C29 | C27 | 180.0° | 180.0° |
| N22 | C28 | C29 | C16 | 0.0° | 0.2° |
| C28 | N22 | C15 | C18 | 0.0° | 0.1° |
| C28 | N22 | C15 | H15 | 180.0° | 180.0° |
| N22 | C28 | C14 | H14 | 0.0° | 0.0° |
| C29 | C28 | N22 | C15 | 0.0° | 0.0° |
| C28 | C29 | C27 | C16 | 180.0° | 179.8° |
| C28 | C29 | C27 | N23 | 180.0° | 179.9° |
| C28 | C29 | C16 | C18 | 0.0° | 0.5° |
| C29 | C28 | C14 | H14 | 180.0° | 179.9° |
| C28 | C29 | C16 | H16 | 180.0° | 180.0° |
| N22 | C15 | C18 | H15 | 180.0° | 179.9° |
| N22 | C15 | C18 | C16 | 0.0° | 0.3° |
| N22 | C15 | C18 | C17 | 180.0° | 179.9° |
| C29 | C27 | N23 | C19 | 128.8° | 155.0° |
| C27 | C29 | C16 | C18 | 180.0° | 179.7° |
| C29 | C27 | C09 | H09 | 180.0° | 180.0° |
| C27 | C29 | C16 | H16 | 0.0° | 0.1° |
| C29 | C27 | N23 | HN23 | 51.3° | 25.1° |
| N23 | C27 | C29 | C16 | 0.0° | 0.3° |
| C27 | N23 | C19 | HN23 | 180.0° | 179.9° |
| C27 | N23 | C19 | C08 | 7.9° | 176.9° |
| C27 | N23 | C19 | N21 | 172.1° | 3.4° |
| N23 | C27 | C09 | H09 | 0.0° | 0.0° |
| C29 | C16 | C18 | C15 | 0.0° | 0.5° |
| C29 | C16 | C18 | H16 | 180.0° | 179.6° |
| C29 | C16 | C18 | C17 | 180.0° | 179.8° |
| N23 | C19 | C08 | N21 | 180.0° | 179.7° |
| N23 | C19 | C08 | C05 | 180.0° | 179.8° |
| N23 | C19 | N21 | C07 | 180.0° | 180.0° |
| N23 | C19 | C08 | H08 | 0.1° | 0.0° |
| C15 | C18 | C16 | C17 | 180.0° | 179.7° |
| C15 | C18 | C17 | C11 | 149.6° | 0.0° |
| C15 | C18 | C17 | C10 | 30.4° | 180.0° |
| C15 | C18 | C16 | H16 | 180.0° | 179.9° |
| C16 | C18 | C17 | C11 | 30.4° | 179.7° |
| C16 | C18 | C17 | C10 | 149.6° | 0.3° |
| C16 | C18 | C15 | H15 | 180.0° | 179.8° |
| C19 | C08 | C05 | H08 | 180.0° | 179.8° |
| C19 | C08 | C05 | C04 | 0.0° | 0.5° |
| C08 | C19 | N21 | C07 | 0.0° | 0.3° |
| C08 | C19 | N23 | HN23 | 172.0° | 3.0° |
| C19 | C08 | C05 | H05 | 180.0° | 179.7° |
| C05 | C08 | C19 | N21 | 0.0° | 0.5° |
| C08 | C05 | C04 | H05 | 180.0° | 179.7° |
| C08 | C05 | C04 | C07 | 0.1° | 0.3° |
| C08 | C05 | C04 | H04 | 179.9° | 179.8° |
| C18 | C17 | C11 | C10 | 180.0° | 180.0° |
| C18 | C17 | C11 | C13 | 180.0° | 180.0° |
| C18 | C17 | C10 | C12 | 179.9° | 179.7° |
| C18 | C17 | C11 | H11 | 0.0° | 0.0° |
| C18 | C17 | C10 | H10 | 0.1° | 0.0° |
| C17 | C18 | C15 | H15 | 0.0° | 0.1° |
| C17 | C18 | C16 | H16 | 0.0° | 0.2° |
| C19 | N21 | C07 | C04 | 0.0° | 0.0° |
| N21 | C19 | N23 | HN23 | 7.9° | 176.7° |
| C19 | N21 | C07 | H07 | 180.0° | 180.0° |
| N21 | C19 | C08 | H08 | 180.0° | 179.7° |
| C05 | C04 | C07 | N21 | 0.1° | 0.0° |
| C05 | C04 | C07 | H04 | 180.0° | 179.9° |
| C05 | C04 | C07 | H07 | 179.9° | 180.0° |
| C04 | C05 | C08 | H08 | 179.9° | 179.7° |
| N21 | C07 | C04 | H07 | 180.0° | 180.0° |
| N21 | C07 | C04 | H04 | 179.9° | 179.9° |
| C17 | C11 | C13 | H11 | 180.0° | 180.0° |
| C11 | C17 | C10 | C12 | 0.1° | 0.3° |
| C17 | C11 | C13 | C20 | 0.0° | 0.0° |
| C17 | C11 | C13 | H13 | 180.0° | 180.0° |
| C11 | C17 | C10 | H10 | 179.9° | 180.0° |
| C10 | C17 | C11 | C13 | 0.0° | 0.0° |
| C17 | C10 | C12 | H10 | 180.0° | 179.7° |
| C17 | C10 | C12 | C20 | 0.1° | 0.6° |
| C10 | C17 | C11 | H11 | 180.0° | 179.9° |
| C17 | C10 | C12 | H12 | 180.0° | 180.0° |
| C11 | C13 | C20 | H13 | 180.0° | 180.0° |
| C11 | C13 | C20 | C12 | 0.0° | 0.3° |
| C11 | C13 | C20 | S31 | 180.0° | 180.0° |
| C07 | C04 | C05 | H05 | 180.0° | 180.0° |
| C10 | C12 | C20 | C13 | 0.0° | 0.6° |
| C10 | C12 | C20 | H12 | 180.0° | 179.4° |
| C10 | C12 | C20 | S31 | 180.0° | 179.7° |
| C13 | C20 | C12 | S31 | 180.0° | 179.7° |
| C13 | C20 | S31 | O26 | 87.6° | 173.6° |
| C13 | C20 | S31 | O25 | 32.3° | 40.6° |
| C13 | C20 | S31 | N24 | 152.4° | 72.9° |
| C20 | C13 | C11 | H11 | 180.0° | 180.0° |
| C13 | C20 | C12 | H12 | 180.0° | 180.0° |
| C12 | C20 | S31 | O26 | 92.4° | 6.1° |
| C12 | C20 | S31 | O25 | 147.7° | 139.0° |
| C12 | C20 | S31 | N24 | 27.6° | 107.5° |
| C12 | C20 | C13 | H13 | 180.0° | 179.7° |
| C20 | C12 | C10 | H10 | 179.9° | 179.7° |
| C20 | S31 | O26 | O25 | 119.8° | 122.9° |
| C20 | S31 | O26 | N24 | 119.9° | 114.1° |
| C20 | S31 | O25 | N24 | 120.0° | 114.0° |
| C20 | S31 | N24 | C30 | 89.9° | 69.5° |
| C20 | S31 | N24 | HN24 | 150.2° | 110.5° |
| S31 | C20 | C13 | H13 | 0.0° | 0.0° |
| S31 | C20 | C12 | H12 | 0.0° | 0.3° |
| O26 | S31 | O25 | N24 | 120.2° | 123.0° |
| O26 | S31 | N24 | C30 | 150.2° | 44.1° |
| O26 | S31 | N24 | HN24 | 30.3° | 135.9° |
| O25 | S31 | N24 | C30 | 30.1° | 177.1° |
| O25 | S31 | N24 | HN24 | 89.9° | 3.0° |
| S31 | N24 | C30 | HN24 | 120.0° | 180.0° |
| S31 | N24 | C30 | C03 | 19.1° | 174.7° |
| S31 | N24 | C30 | C02 | 139.3° | 65.3° |
| S31 | N24 | C30 | C01 | 100.7° | 54.6° |
| N24 | C30 | C03 | C02 | 120.3° | 120.0° |
| N24 | C30 | C03 | C01 | 119.8° | 120.1° |
| N24 | C30 | C02 | C01 | 119.9° | 120.0° |
| N24 | C30 | C01 | H011 | 21.1° | 72.1° |
| N24 | C30 | C01 | H012 | 98.9° | 167.9° |
| N24 | C30 | C01 | H013 | 141.1° | 47.9° |
| N24 | C30 | C02 | H021 | 21.1° | 52.1° |
| N24 | C30 | C02 | H022 | 141.1° | 172.2° |
| N24 | C30 | C02 | H023 | 98.9° | 67.9° |
| N24 | C30 | C03 | H031 | 157.6° | 60.0° |
| N24 | C30 | C03 | H032 | 82.4° | 180.0° |
| N24 | C30 | C03 | H033 | 37.6° | 60.0° |
| C03 | C30 | C02 | C01 | 119.8° | 120.0° |
| C03 | C30 | N24 | HN24 | 139.1° | 5.3° |
| C03 | C30 | C01 | H011 | 98.8° | 167.9° |
| C03 | C30 | C01 | H012 | 141.2° | 47.8° |
| C03 | C30 | C01 | H013 | 21.2° | 72.2° |
| C03 | C30 | C02 | H021 | 99.1° | 67.9° |
| C03 | C30 | C02 | H022 | 20.9° | 52.2° |
| C03 | C30 | C02 | H023 | 140.9° | 172.1° |
| C30 | C03 | H031 | H032 | 120.0° | 120.0° |
| C30 | C03 | H031 | H033 | 120.0° | 120.0° |
| C30 | C03 | H032 | H033 | 120.0° | 120.0° |
| C02 | C30 | N24 | HN24 | 100.7° | 114.7° |
| C02 | C30 | C01 | H011 | 141.2° | 47.9° |
| C02 | C30 | C01 | H012 | 21.2° | 72.1° |
| C02 | C30 | C01 | H013 | 98.8° | 167.8° |
| C30 | C02 | H021 | H022 | 120.0° | 120.0° |
| C30 | C02 | H021 | H023 | 120.0° | 120.0° |
| C30 | C02 | H022 | H023 | 120.0° | 120.0° |
| C02 | C30 | C03 | H031 | 82.1° | 180.0° |
| C02 | C30 | C03 | H032 | 37.9° | 60.0° |
| C02 | C30 | C03 | H033 | 157.9° | 60.0° |
| C01 | C30 | N24 | HN24 | 19.2° | 125.3° |
| C30 | C01 | H011 | H012 | 120.0° | 120.0° |
| C30 | C01 | H011 | H013 | 120.0° | 120.0° |
| C30 | C01 | H012 | H013 | 120.0° | 120.0° |
| C01 | C30 | C02 | H021 | 141.0° | 172.1° |
| C01 | C30 | C02 | H022 | 98.9° | 67.8° |
| C01 | C30 | C02 | H023 | 21.0° | 52.1° |
| C01 | C30 | C03 | H031 | 37.8° | 60.0° |
| C01 | C30 | C03 | H032 | 157.8° | 60.0° |
| C01 | C30 | C03 | H033 | 82.2° | 180.0° |
| H011 | C01 | H012 | H013 | 120.0° | 119.9° |
| H021 | C02 | H022 | H023 | 120.0° | 120.0° |
| H031 | C03 | H032 | H033 | 120.0° | 120.0° |
| H13 | C13 | C11 | H11 | 0.0° | 0.1° |
| H10 | C10 | C12 | H12 | 0.1° | 0.3° |
| H14 | C14 | C06 | H06 | 0.1° | 0.0° |
| H06 | C06 | C09 | H09 | 0.1° | 0.0° |
| H07 | C07 | C04 | H04 | 0.0° | 0.1° |
| H04 | C04 | C05 | H05 | 0.0° | 0.1° |
| H05 | C05 | C08 | H08 | 0.0° | 0.0° |
