0BL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C27 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C28 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
| C25 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| C23 | C16 | sing | 1.48Å | 1.53Å | |
| N22 | C20 | doub | 1.31Å | 1.26Å | |
| C17 | C16 | sing | 1.39Å | 1.51Å | Aromatic |
| C17 | C18 | doub | 1.35Å | 1.42Å | Aromatic |
| C16 | C15 | doub | 1.35Å | 1.43Å | Aromatic |
| C20 | C18 | sing | 1.47Å | 1.52Å | |
| C20 | N21 | sing | 1.38Å | 1.44Å | |
| C18 | S19 | sing | 1.76Å | 1.64Å | Aromatic |
| O12 | C11 | doub | 1.21Å | 1.19Å | |
| C15 | S19 | sing | 1.71Å | 1.64Å | Aromatic |
| C15 | C14 | sing | 1.51Å | 1.53Å | |
| C14 | N13 | sing | 1.47Å | 1.44Å | |
| C11 | N13 | sing | 1.35Å | 1.45Å | |
| C11 | C03 | sing | 1.51Å | 1.52Å | |
| C01 | C02 | sing | 1.53Å | 1.52Å | |
| C03 | C02 | sing | 1.55Å | 1.50Å | |
| C03 | O04 | sing | 1.44Å | 1.43Å | |
| C02 | C06 | sing | 1.52Å | 1.48Å | |
| O04 | C05 | sing | 1.36Å | 1.48Å | |
| C06 | C05 | doub | 1.39Å | 1.38Å | Aromatic |
| C06 | C07 | sing | 1.38Å | 1.41Å | Aromatic |
| C05 | C10 | sing | 1.39Å | 1.41Å | Aromatic |
| C07 | C08 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C09 | doub | 1.38Å | 1.39Å | Aromatic |
| C08 | C09 | sing | 1.38Å | 1.40Å | Aromatic |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| C27 | H271 | sing | 1.08Å | 1.08Å | |
| C28 | H281 | sing | 1.08Å | 1.08Å | |
| N13 | H131 | sing | 0.97Å | 1.00Å | |
| N21 | H212 | sing | 0.97Å | 1.00Å | |
| N22 | H221 | sing | 0.97Å | 1.00Å | |
| N21 | H211 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C26 | C27 | C28 | 119.6° | 120.2° |
| C27 | C26 | C25 | 119.8° | 120.2° |
| C27 | C26 | H261 | 120.1° | 119.9° |
| C26 | C27 | H271 | 120.2° | 119.9° |
| C27 | C28 | C23 | 120.6° | 119.9° |
| C28 | C27 | H271 | 120.2° | 119.9° |
| C27 | C28 | H281 | 119.7° | 120.0° |
| C26 | C25 | C24 | 120.6° | 120.1° |
| C26 | C25 | H251 | 119.7° | 119.9° |
| C25 | C26 | H261 | 120.1° | 119.9° |
| C28 | C23 | C24 | 120.0° | 119.8° |
| C28 | C23 | C16 | 117.8° | 120.1° |
| C23 | C28 | H281 | 119.7° | 120.1° |
| C25 | C24 | C23 | 119.3° | 119.9° |
| C25 | C24 | H241 | 120.3° | 120.1° |
| C24 | C25 | H251 | 119.7° | 120.0° |
| C24 | C23 | C16 | 122.2° | 120.1° |
| C23 | C24 | H241 | 120.3° | 120.0° |
| C23 | C16 | C17 | 121.7° | 122.7° |
| C23 | C16 | C15 | 128.8° | 122.8° |
| N22 | C20 | C18 | 118.5° | 120.0° |
| N22 | C20 | N21 | 120.8° | 120.0° |
| C20 | N22 | H221 | 112.0° | 120.0° |
| C16 | C17 | C18 | 110.6° | 113.5° |
| C17 | C16 | C15 | 109.5° | 114.5° |
| C16 | C17 | H171 | 124.7° | 123.2° |
| C17 | C18 | C20 | 122.7° | 125.2° |
| C17 | C18 | S19 | 110.3° | 109.5° |
| C18 | C17 | H171 | 124.7° | 123.2° |
| C16 | C15 | S19 | 110.5° | 110.7° |
| C16 | C15 | C14 | 122.8° | 124.6° |
| C18 | C20 | N21 | 120.7° | 120.0° |
| C20 | C18 | S19 | 127.0° | 125.2° |
| C20 | N21 | H212 | 120.0° | 120.0° |
| C20 | N21 | H211 | 120.0° | 120.0° |
| C18 | S19 | C15 | 99.1° | 91.7° |
| O12 | C11 | N13 | 121.3° | 120.0° |
| O12 | C11 | C03 | 121.1° | 120.0° |
| S19 | C15 | C14 | 126.7° | 124.6° |
| C15 | C14 | N13 | 110.7° | 109.5° |
| C15 | C14 | H141 | 109.2° | 109.5° |
| C15 | C14 | H142 | 109.2° | 109.5° |
| C14 | N13 | C11 | 119.2° | 120.0° |
| N13 | C14 | H141 | 109.2° | 109.4° |
| N13 | C14 | H142 | 109.2° | 109.5° |
| C14 | N13 | H131 | 120.4° | 120.0° |
| N13 | C11 | C03 | 117.5° | 120.0° |
| C11 | N13 | H131 | 120.4° | 120.0° |
| C11 | C03 | C02 | 106.3° | 110.8° |
| C11 | C03 | O04 | 109.5° | 110.8° |
| C11 | C03 | H031 | 110.9° | 110.8° |
| C01 | C02 | C03 | 110.0° | 111.0° |
| C01 | C02 | C06 | 112.0° | 110.9° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.4° |
| C01 | C02 | H021 | 109.6° | 110.8° |
| C02 | C03 | O04 | 106.4° | 102.8° |
| C03 | C02 | C06 | 105.0° | 101.9° |
| C03 | C02 | H021 | 110.0° | 111.0° |
| C02 | C03 | H031 | 111.3° | 110.7° |
| C03 | O04 | C05 | 106.0° | 109.2° |
| O04 | C03 | H031 | 112.2° | 110.7° |
| C02 | C06 | C05 | 108.3° | 107.0° |
| C02 | C06 | C07 | 131.9° | 132.2° |
| C06 | C02 | H021 | 110.2° | 110.9° |
| O04 | C05 | C06 | 109.8° | 111.2° |
| O04 | C05 | C10 | 129.8° | 129.9° |
| C05 | C06 | C07 | 119.7° | 120.8° |
| C06 | C05 | C10 | 120.4° | 118.9° |
| C06 | C07 | C08 | 120.1° | 120.0° |
| C06 | C07 | H071 | 119.9° | 120.0° |
| C05 | C10 | C09 | 119.7° | 120.3° |
| C05 | C10 | H101 | 120.1° | 119.8° |
| C07 | C08 | C09 | 119.9° | 119.8° |
| C08 | C07 | H071 | 120.0° | 120.0° |
| C07 | C08 | H081 | 120.0° | 120.1° |
| C10 | C09 | C08 | 120.2° | 120.3° |
| C10 | C09 | H091 | 119.9° | 119.8° |
| C09 | C10 | H101 | 120.2° | 119.9° |
| C09 | C08 | H081 | 120.0° | 120.1° |
| C08 | C09 | H091 | 119.9° | 119.9° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H012 | 109.4° | 109.4° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H141 | C14 | H142 | 109.5° | 109.5° |
| H212 | N21 | H211 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C26 | C27 | C28 | H271 | 180.0° | 179.8° |
| C27 | C26 | C25 | H261 | 180.0° | 179.9° |
| C26 | C27 | C28 | C23 | 0.2° | 0.5° |
| C27 | C26 | C25 | C24 | 0.3° | 0.0° |
| C27 | C26 | C25 | H251 | 179.8° | 180.0° |
| C26 | C27 | C28 | H281 | 179.8° | 180.0° |
| C28 | C27 | C26 | C25 | 0.2° | 0.3° |
| C27 | C28 | C23 | H281 | 180.0° | 179.5° |
| C27 | C28 | C23 | C24 | 0.4° | 0.4° |
| C27 | C28 | C23 | C16 | 179.3° | 179.7° |
| C28 | C27 | C26 | H261 | 179.9° | 179.8° |
| C26 | C25 | C24 | H251 | 180.0° | 180.0° |
| C26 | C25 | C24 | C23 | 0.1° | 0.0° |
| C26 | C25 | C24 | H241 | 179.9° | 180.0° |
| C25 | C26 | C27 | H271 | 179.8° | 179.9° |
| C28 | C23 | C24 | C25 | 0.3° | 0.2° |
| C28 | C23 | C24 | C16 | 178.8° | 179.8° |
| C28 | C23 | C16 | C17 | 36.0° | 129.7° |
| C28 | C23 | C16 | C15 | 143.8° | 50.2° |
| C28 | C23 | C24 | H241 | 179.8° | 179.8° |
| C23 | C28 | C27 | H271 | 179.8° | 179.7° |
| C25 | C24 | C23 | H241 | 180.0° | 180.0° |
| C25 | C24 | C23 | C16 | 179.1° | 180.0° |
| C24 | C25 | C26 | H261 | 179.7° | 180.0° |
| C24 | C23 | C16 | C17 | 142.9° | 50.1° |
| C24 | C23 | C16 | C15 | 37.4° | 130.0° |
| C23 | C24 | C25 | H251 | 180.0° | 180.0° |
| C24 | C23 | C28 | H281 | 179.6° | 180.0° |
| C23 | C16 | C17 | C15 | 179.8° | 180.0° |
| C23 | C16 | C17 | C18 | 179.8° | 180.0° |
| C23 | C16 | C15 | S19 | 179.8° | 180.0° |
| C23 | C16 | C15 | C14 | 0.8° | 0.3° |
| C23 | C16 | C17 | H171 | 0.2° | 0.0° |
| C16 | C23 | C24 | H241 | 0.9° | 0.0° |
| C16 | C23 | C28 | H281 | 0.7° | 0.2° |
| N22 | C20 | C18 | C17 | 4.8° | 0.0° |
| N22 | C20 | C18 | N21 | 179.6° | 180.0° |
| N22 | C20 | C18 | S19 | 174.8° | 179.9° |
| N22 | C20 | N21 | H212 | 179.6° | 179.9° |
| N22 | C20 | N21 | H211 | 0.4° | 0.1° |
| C16 | C17 | C18 | H171 | 180.0° | 180.0° |
| C16 | C17 | C18 | C20 | 179.7° | 179.9° |
| C16 | C17 | C18 | S19 | 0.0° | 0.0° |
| C17 | C16 | C15 | S19 | 0.0° | 0.0° |
| C17 | C16 | C15 | C14 | 179.5° | 179.7° |
| C18 | C17 | C16 | C15 | 0.0° | 0.0° |
| C17 | C18 | C20 | S19 | 179.6° | 179.9° |
| C17 | C18 | C20 | N21 | 175.6° | 180.0° |
| C17 | C18 | S19 | C15 | 0.0° | 0.0° |
| C16 | C15 | S19 | C18 | 0.0° | 0.0° |
| C16 | C15 | S19 | C14 | 179.4° | 179.7° |
| C16 | C15 | C14 | N13 | 153.1° | 90.3° |
| C16 | C15 | C14 | H141 | 86.7° | 149.7° |
| C16 | C15 | C14 | H142 | 32.9° | 29.7° |
| C15 | C16 | C17 | H171 | 179.9° | 180.0° |
| C20 | C18 | S19 | C15 | 179.6° | 179.9° |
| C20 | C18 | C17 | H171 | 0.3° | 0.1° |
| C18 | C20 | N21 | H212 | 0.0° | 0.1° |
| C18 | C20 | N22 | H221 | 179.6° | 179.9° |
| C18 | C20 | N21 | H211 | 180.0° | 179.9° |
| N21 | C20 | C18 | S19 | 4.8° | 0.1° |
| C20 | N21 | H212 | H211 | 180.0° | 179.9° |
| N21 | C20 | N22 | H221 | 0.0° | 0.1° |
| C18 | S19 | C15 | C14 | 179.4° | 179.7° |
| S19 | C18 | C17 | H171 | 180.0° | 180.0° |
| O12 | C11 | N13 | C14 | 0.5° | 0.0° |
| O12 | C11 | N13 | C03 | 178.9° | 180.0° |
| O12 | C11 | C03 | C02 | 93.3° | 115.0° |
| O12 | C11 | C03 | O04 | 152.1° | 1.6° |
| O12 | C11 | C03 | H031 | 27.8° | 121.7° |
| O12 | C11 | N13 | H131 | 179.5° | 180.0° |
| S19 | C15 | C14 | N13 | 27.5° | 90.0° |
| S19 | C15 | C14 | H141 | 92.6° | 30.0° |
| S19 | C15 | C14 | H142 | 147.7° | 150.0° |
| C15 | C14 | N13 | H141 | 120.2° | 120.0° |
| C15 | C14 | N13 | H142 | 120.2° | 120.0° |
| C15 | C14 | N13 | C11 | 70.5° | 180.0° |
| C15 | C14 | H141 | H142 | 119.5° | 120.0° |
| C15 | C14 | N13 | H131 | 109.6° | 0.0° |
| C14 | N13 | C11 | H131 | 180.0° | 180.0° |
| C14 | N13 | C11 | C03 | 179.4° | 180.0° |
| N13 | C14 | H141 | H142 | 119.4° | 120.0° |
| N13 | C11 | C03 | C02 | 85.5° | 64.9° |
| N13 | C11 | C03 | O04 | 29.0° | 178.4° |
| N13 | C11 | C03 | H031 | 153.4° | 58.3° |
| C11 | N13 | C14 | H141 | 169.4° | 60.0° |
| C11 | N13 | C14 | H142 | 49.8° | 60.0° |
| C11 | C03 | C02 | C01 | 102.3° | 148.8° |
| C11 | C03 | C02 | O04 | 116.6° | 118.4° |
| C11 | C03 | C02 | H031 | 120.8° | 123.3° |
| C11 | C03 | O04 | H031 | 123.6° | 123.3° |
| C11 | C03 | C02 | C06 | 137.0° | 93.0° |
| C11 | C03 | O04 | C05 | 135.0° | 90.6° |
| C11 | C03 | C02 | H021 | 18.5° | 25.1° |
| C03 | C11 | N13 | H131 | 0.6° | 0.1° |
| C01 | C02 | C03 | C06 | 120.7° | 118.2° |
| C01 | C02 | C03 | H021 | 120.8° | 123.7° |
| C01 | C02 | C03 | O04 | 141.1° | 92.8° |
| C01 | C02 | C06 | H021 | 122.3° | 123.6° |
| C01 | C02 | C06 | C05 | 131.7° | 102.8° |
| C01 | C02 | C06 | C07 | 48.5° | 77.2° |
| C02 | C01 | H013 | H011 | 120.0° | 120.1° |
| C02 | C01 | H013 | H012 | 120.0° | 120.0° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C01 | C02 | C03 | H031 | 18.6° | 25.5° |
| C02 | C03 | O04 | H031 | 121.9° | 118.3° |
| C03 | C02 | C06 | H021 | 118.4° | 118.2° |
| C02 | C03 | O04 | C05 | 20.5° | 27.8° |
| C03 | C02 | C06 | C05 | 12.3° | 15.4° |
| C03 | C02 | C06 | C07 | 167.8° | 164.6° |
| C03 | C02 | C01 | H013 | 180.0° | 173.9° |
| C03 | C02 | C01 | H011 | 60.0° | 66.0° |
| C03 | C02 | C01 | H012 | 60.0° | 54.0° |
| O04 | C03 | C02 | C06 | 20.4° | 25.3° |
| C03 | O04 | C05 | C06 | 13.3° | 19.0° |
| C03 | O04 | C05 | C10 | 166.9° | 161.6° |
| O04 | C03 | C02 | H021 | 98.1° | 143.5° |
| C02 | C06 | C05 | O04 | 0.2° | 1.0° |
| C02 | C06 | C05 | C07 | 179.8° | 180.0° |
| C02 | C06 | C05 | C10 | 180.0° | 179.5° |
| C02 | C06 | C07 | C08 | 179.9° | 179.6° |
| C06 | C02 | C01 | H013 | 63.6° | 61.4° |
| C06 | C02 | C01 | H011 | 176.4° | 178.5° |
| C06 | C02 | C01 | H012 | 56.4° | 58.6° |
| C06 | C02 | C03 | H031 | 102.1° | 143.6° |
| C02 | C06 | C07 | H071 | 0.1° | 0.3° |
| O04 | C05 | C06 | C10 | 179.8° | 179.4° |
| O04 | C05 | C06 | C07 | 179.6° | 178.9° |
| O04 | C05 | C10 | C09 | 179.8° | 179.1° |
| C05 | O04 | C03 | H031 | 101.4° | 146.1° |
| O04 | C05 | C10 | H101 | 0.3° | 1.1° |
| C05 | C06 | C07 | C08 | 0.3° | 0.4° |
| C06 | C05 | C10 | C09 | 0.0° | 0.3° |
| C05 | C06 | C02 | H021 | 106.0° | 133.7° |
| C05 | C06 | C07 | H071 | 179.7° | 179.6° |
| C06 | C05 | C10 | H101 | 179.9° | 179.6° |
| C07 | C06 | C05 | C10 | 0.2° | 0.5° |
| C06 | C07 | C08 | H071 | 180.0° | 180.0° |
| C06 | C07 | C08 | C09 | 0.2° | 0.0° |
| C07 | C06 | C02 | H021 | 73.8° | 46.4° |
| C06 | C07 | C08 | H081 | 179.8° | 180.0° |
| C05 | C10 | C09 | H101 | 180.0° | 179.9° |
| C05 | C10 | C09 | C08 | 0.1° | 0.1° |
| C05 | C10 | C09 | H091 | 179.9° | 180.0° |
| C07 | C08 | C09 | C10 | 0.0° | 0.2° |
| C07 | C08 | C09 | H081 | 180.0° | 180.0° |
| C07 | C08 | C09 | H091 | 180.0° | 179.8° |
| C10 | C09 | C08 | H091 | 180.0° | 180.0° |
| C10 | C09 | C08 | H081 | 180.0° | 179.8° |
| C09 | C08 | C07 | H071 | 179.8° | 180.0° |
| C08 | C09 | C10 | H101 | 180.0° | 180.0° |
| H013 | C01 | H011 | H012 | 120.0° | 120.0° |
| H013 | C01 | C02 | H021 | 59.0° | 62.2° |
| H011 | C01 | C02 | H021 | 61.0° | 57.8° |
| H012 | C01 | C02 | H021 | 179.0° | 177.8° |
| H021 | C02 | C03 | H031 | 139.4° | 98.2° |
| H071 | C07 | C08 | H081 | 0.2° | 0.0° |
| H081 | C08 | C09 | H091 | 0.0° | 0.2° |
| H091 | C09 | C10 | H101 | 0.0° | 0.1° |
| H141 | C14 | N13 | H131 | 10.6° | 120.0° |
| H142 | C14 | N13 | H131 | 130.2° | 120.1° |
| H241 | C24 | C25 | H251 | 0.1° | 0.0° |
| H251 | C25 | C26 | H261 | 0.2° | 0.0° |
| H261 | C26 | C27 | H271 | 0.1° | 0.0° |
| H271 | C27 | C28 | H281 | 0.2° | 0.2° |
