AEU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C26 | C25 | doub | 1.38Å | 1.43Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.35Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | C23 | doub | 1.39Å | 1.42Å | Aromatic |
| C28 | C23 | sing | 1.39Å | 1.40Å | Aromatic |
| C23 | O22 | sing | 1.36Å | 1.43Å | |
| O22 | C20 | sing | 1.36Å | 1.41Å | |
| C19 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.39Å | 1.43Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.41Å | Aromatic |
| C21 | C16 | doub | 1.38Å | 1.35Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.43Å | Aromatic |
| C16 | C15 | sing | 1.51Å | 1.55Å | |
| C15 | N14 | sing | 1.46Å | 1.44Å | |
| N14 | C12 | sing | 1.39Å | 1.39Å | |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | N11 | sing | 1.33Å | 1.35Å | Aromatic |
| C13 | C07 | sing | 1.39Å | 1.43Å | Aromatic |
| N11 | C10 | doub | 1.32Å | 1.34Å | Aromatic |
| C07 | C08 | doub | 1.41Å | 1.38Å | Aromatic |
| C07 | C06 | sing | 1.47Å | 1.47Å | Aromatic |
| C10 | C08 | sing | 1.39Å | 1.41Å | Aromatic |
| C01 | C06 | doub | 1.39Å | 1.41Å | Aromatic |
| C01 | C02 | sing | 1.38Å | 1.43Å | Aromatic |
| C08 | N09 | sing | 1.38Å | 1.37Å | Aromatic |
| C06 | C05 | sing | 1.40Å | 1.37Å | Aromatic |
| C02 | C03 | doub | 1.39Å | 1.39Å | Aromatic |
| N09 | C05 | sing | 1.38Å | 1.40Å | Aromatic |
| C05 | C04 | doub | 1.39Å | 1.45Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| C28 | H281 | sing | 1.08Å | 1.08Å | |
| C01 | H011 | sing | 1.08Å | 1.08Å | |
| C02 | H021 | sing | 1.08Å | 1.08Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| N09 | H091 | sing | 0.97Å | 1.00Å | |
| N14 | H141 | sing | 0.97Å | 1.00Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C27 | H271 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C25 | C26 | C27 | 120.1° | 120.1° |
| C26 | C25 | C24 | 119.9° | 120.1° |
| C25 | C26 | H261 | 119.9° | 120.0° |
| C26 | C25 | H251 | 120.1° | 120.0° |
| C26 | C27 | C28 | 120.0° | 120.1° |
| C27 | C26 | H261 | 119.9° | 119.9° |
| C26 | C27 | H271 | 120.0° | 120.0° |
| C25 | C24 | C23 | 120.1° | 120.0° |
| C25 | C24 | H241 | 120.0° | 120.0° |
| C24 | C25 | H251 | 120.0° | 120.0° |
| C27 | C28 | C23 | 120.0° | 120.0° |
| C27 | C28 | H281 | 120.0° | 120.1° |
| C28 | C27 | H271 | 120.0° | 119.9° |
| C24 | C23 | C28 | 119.9° | 119.9° |
| C24 | C23 | O22 | 119.1° | 120.1° |
| C23 | C24 | H241 | 119.9° | 120.0° |
| C28 | C23 | O22 | 121.0° | 120.1° |
| C23 | C28 | H281 | 120.0° | 120.0° |
| C23 | O22 | C20 | 112.3° | 118.0° |
| O22 | C20 | C19 | 121.0° | 120.1° |
| O22 | C20 | C21 | 119.0° | 120.0° |
| C20 | C19 | C18 | 120.0° | 120.0° |
| C19 | C20 | C21 | 120.0° | 119.9° |
| C20 | C19 | H191 | 120.0° | 120.0° |
| C19 | C18 | C17 | 119.9° | 120.1° |
| C19 | C18 | H181 | 120.1° | 120.0° |
| C18 | C19 | H191 | 120.0° | 120.0° |
| C20 | C21 | C16 | 120.4° | 119.9° |
| C20 | C21 | H211 | 119.8° | 120.0° |
| C18 | C17 | C16 | 120.0° | 120.1° |
| C18 | C17 | H171 | 120.0° | 120.0° |
| C17 | C18 | H181 | 120.0° | 119.9° |
| C21 | C16 | C17 | 119.8° | 120.1° |
| C21 | C16 | C15 | 119.8° | 120.0° |
| C16 | C21 | H211 | 119.8° | 120.0° |
| C17 | C16 | C15 | 120.4° | 120.0° |
| C16 | C17 | H171 | 120.0° | 119.9° |
| C16 | C15 | N14 | 108.3° | 109.5° |
| C16 | C15 | H151 | 109.8° | 109.5° |
| C16 | C15 | H152 | 109.8° | 109.5° |
| C15 | N14 | C12 | 122.2° | 120.0° |
| N14 | C15 | H151 | 109.8° | 109.4° |
| N14 | C15 | H152 | 109.8° | 109.5° |
| C15 | N14 | H141 | 106.2° | 120.0° |
| N14 | C12 | C13 | 122.3° | 119.6° |
| N14 | C12 | N11 | 117.6° | 119.6° |
| C12 | N14 | H141 | 106.2° | 120.0° |
| C13 | C12 | N11 | 120.1° | 120.8° |
| C12 | C13 | C07 | 119.4° | 118.6° |
| C12 | C13 | H131 | 120.3° | 120.7° |
| C12 | N11 | C10 | 122.0° | 122.4° |
| C13 | C07 | C08 | 118.5° | 118.9° |
| C13 | C07 | C06 | 134.9° | 134.5° |
| C07 | C13 | H131 | 120.4° | 120.7° |
| N11 | C10 | C08 | 120.3° | 120.7° |
| N11 | C10 | H101 | 119.8° | 119.7° |
| C08 | C07 | C06 | 106.5° | 106.6° |
| C07 | C08 | C10 | 119.7° | 118.6° |
| C07 | C08 | N09 | 108.9° | 108.2° |
| C07 | C06 | C01 | 133.3° | 133.6° |
| C07 | C06 | C05 | 106.8° | 106.5° |
| C10 | C08 | N09 | 131.4° | 133.2° |
| C08 | C10 | H101 | 119.8° | 119.6° |
| C06 | C01 | C02 | 120.0° | 119.8° |
| C01 | C06 | C05 | 119.9° | 119.9° |
| C06 | C01 | H011 | 120.0° | 120.1° |
| C01 | C02 | C03 | 120.0° | 120.3° |
| C02 | C01 | H011 | 119.9° | 120.1° |
| C01 | C02 | H021 | 120.0° | 119.9° |
| C08 | N09 | C05 | 109.1° | 110.3° |
| C08 | N09 | H091 | 125.4° | 124.9° |
| C06 | C05 | N09 | 108.7° | 108.4° |
| C06 | C05 | C04 | 120.1° | 119.3° |
| C02 | C03 | C04 | 120.0° | 120.5° |
| C03 | C02 | H021 | 120.0° | 119.9° |
| C02 | C03 | H031 | 120.0° | 119.7° |
| N09 | C05 | C04 | 131.2° | 132.3° |
| C05 | N09 | H091 | 125.5° | 124.8° |
| C05 | C04 | C03 | 119.9° | 120.1° |
| C05 | C04 | H041 | 120.1° | 120.0° |
| C04 | C03 | H031 | 120.0° | 119.8° |
| C03 | C04 | H041 | 120.1° | 119.9° |
| H151 | C15 | H152 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C25 | C26 | C27 | H261 | 180.0° | 179.9° |
| C26 | C25 | C24 | H251 | 180.0° | 179.9° |
| C25 | C26 | C27 | C28 | 0.1° | 0.3° |
| C26 | C25 | C24 | C23 | 0.2° | 0.0° |
| C26 | C25 | C24 | H241 | 179.8° | 179.8° |
| C25 | C26 | C27 | H271 | 179.9° | 179.9° |
| C27 | C26 | C25 | C24 | 0.1° | 0.0° |
| C26 | C27 | C28 | H271 | 180.0° | 179.8° |
| C26 | C27 | C28 | C23 | 0.3° | 0.5° |
| C26 | C27 | C28 | H281 | 179.7° | 180.0° |
| C27 | C26 | C25 | H251 | 179.9° | 179.9° |
| C25 | C24 | C23 | H241 | 180.0° | 179.8° |
| C25 | C24 | C23 | C28 | 0.5° | 0.3° |
| C25 | C24 | C23 | O22 | 179.7° | 179.8° |
| C24 | C25 | C26 | H261 | 179.9° | 179.9° |
| C27 | C28 | C23 | C24 | 0.6° | 0.5° |
| C27 | C28 | C23 | H281 | 180.0° | 179.5° |
| C27 | C28 | C23 | O22 | 179.7° | 179.5° |
| C28 | C27 | C26 | H261 | 179.9° | 179.8° |
| C24 | C23 | C28 | O22 | 179.1° | 179.9° |
| C24 | C23 | O22 | C20 | 132.9° | 6.1° |
| C24 | C23 | C28 | H281 | 179.4° | 180.0° |
| C23 | C24 | C25 | H251 | 179.8° | 179.9° |
| C28 | C23 | O22 | C20 | 47.9° | 173.9° |
| C28 | C23 | C24 | H241 | 179.5° | 180.0° |
| C23 | C28 | C27 | H271 | 179.7° | 179.7° |
| C23 | O22 | C20 | C19 | 45.7° | 113.1° |
| C23 | O22 | C20 | C21 | 134.9° | 67.4° |
| O22 | C23 | C24 | H241 | 0.3° | 0.0° |
| O22 | C23 | C28 | H281 | 0.3° | 0.1° |
| O22 | C20 | C19 | C21 | 179.5° | 179.5° |
| O22 | C20 | C19 | C18 | 179.9° | 179.7° |
| O22 | C20 | C21 | C16 | 179.9° | 180.0° |
| O22 | C20 | C21 | H211 | 0.2° | 0.6° |
| O22 | C20 | C19 | H191 | 0.1° | 0.5° |
| C20 | C19 | C18 | H191 | 180.0° | 179.7° |
| C20 | C19 | C18 | C17 | 0.4° | 0.0° |
| C19 | C20 | C21 | C16 | 0.7° | 0.5° |
| C19 | C20 | C21 | H211 | 179.3° | 180.0° |
| C20 | C19 | C18 | H181 | 179.6° | 180.0° |
| C18 | C19 | C20 | C21 | 0.4° | 0.2° |
| C19 | C18 | C17 | H181 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 0.5° | 0.0° |
| C19 | C18 | C17 | H171 | 179.5° | 179.7° |
| C20 | C21 | C16 | H211 | 180.0° | 179.4° |
| C20 | C21 | C16 | C17 | 0.8° | 0.6° |
| C20 | C21 | C16 | C15 | 179.7° | 179.5° |
| C21 | C20 | C19 | H191 | 179.5° | 180.0° |
| C18 | C17 | C16 | C21 | 0.7° | 0.3° |
| C18 | C17 | C16 | H171 | 180.0° | 179.7° |
| C18 | C17 | C16 | C15 | 179.6° | 179.8° |
| C17 | C18 | C19 | H191 | 179.6° | 179.7° |
| C21 | C16 | C17 | C15 | 178.9° | 179.9° |
| C21 | C16 | C15 | N14 | 83.1° | 90.1° |
| C21 | C16 | C15 | H151 | 157.1° | 150.0° |
| C21 | C16 | C15 | H152 | 36.7° | 30.0° |
| C21 | C16 | C17 | H171 | 179.3° | 180.0° |
| C17 | C16 | C15 | N14 | 95.8° | 90.0° |
| C17 | C16 | C15 | H151 | 24.0° | 29.9° |
| C17 | C16 | C15 | H152 | 144.4° | 150.0° |
| C17 | C16 | C21 | H211 | 179.2° | 180.0° |
| C16 | C17 | C18 | H181 | 179.5° | 179.9° |
| C16 | C15 | N14 | H151 | 119.8° | 120.0° |
| C16 | C15 | N14 | H152 | 119.8° | 120.0° |
| C16 | C15 | N14 | C12 | 175.7° | 180.0° |
| C16 | C15 | H151 | H152 | 120.6° | 120.1° |
| C15 | C16 | C17 | H171 | 0.4° | 0.1° |
| C15 | C16 | C21 | H211 | 0.3° | 0.1° |
| C16 | C15 | N14 | H141 | 62.6° | 0.0° |
| C15 | N14 | C12 | H141 | 121.8° | 180.0° |
| C15 | N14 | C12 | C13 | 8.7° | 0.0° |
| C15 | N14 | C12 | N11 | 171.6° | 179.7° |
| N14 | C15 | H151 | H152 | 120.5° | 120.0° |
| N14 | C12 | C13 | N11 | 179.7° | 179.7° |
| N14 | C12 | C13 | C07 | 179.8° | 180.0° |
| N14 | C12 | N11 | C10 | 180.0° | 179.7° |
| N14 | C12 | C13 | H131 | 0.2° | 0.6° |
| C12 | N14 | C15 | H151 | 55.8° | 60.0° |
| C12 | N14 | C15 | H152 | 64.5° | 60.0° |
| C12 | C13 | C07 | H131 | 180.0° | 179.4° |
| C13 | C12 | N11 | C10 | 0.3° | 0.0° |
| C12 | C13 | C07 | C08 | 0.0° | 0.6° |
| C12 | C13 | C07 | C06 | 180.0° | 179.8° |
| C13 | C12 | N14 | H141 | 130.4° | 179.9° |
| N11 | C12 | C13 | C07 | 0.1° | 0.3° |
| C12 | N11 | C10 | C08 | 0.3° | 0.0° |
| C12 | N11 | C10 | H101 | 179.7° | 179.8° |
| N11 | C12 | C13 | H131 | 179.9° | 179.7° |
| N11 | C12 | N14 | H141 | 49.8° | 0.3° |
| C13 | C07 | C08 | C06 | 180.0° | 179.4° |
| C13 | C07 | C08 | C10 | 0.1° | 0.5° |
| C13 | C07 | C06 | C01 | 0.0° | 0.7° |
| C13 | C07 | C08 | N09 | 180.0° | 179.5° |
| C13 | C07 | C06 | C05 | 180.0° | 179.3° |
| N11 | C10 | C08 | C07 | 0.2° | 0.2° |
| N11 | C10 | C08 | H101 | 180.0° | 179.8° |
| N11 | C10 | C08 | N09 | 179.9° | 179.8° |
| C07 | C08 | C10 | N09 | 179.9° | 180.0° |
| C08 | C07 | C06 | C01 | 179.9° | 180.0° |
| C08 | C07 | C06 | C05 | 0.0° | 0.0° |
| C07 | C08 | N09 | C05 | 0.0° | 0.0° |
| C07 | C08 | C10 | H101 | 179.8° | 180.0° |
| C08 | C07 | C13 | H131 | 180.0° | 180.0° |
| C07 | C08 | N09 | H091 | 180.0° | 179.9° |
| C06 | C07 | C08 | C10 | 179.9° | 180.0° |
| C07 | C06 | C01 | C05 | 179.9° | 180.0° |
| C07 | C06 | C01 | C02 | 180.0° | 180.0° |
| C06 | C07 | C08 | N09 | 0.0° | 0.0° |
| C07 | C06 | C05 | N09 | 0.0° | 0.0° |
| C07 | C06 | C05 | C04 | 180.0° | 180.0° |
| C06 | C07 | C13 | H131 | 0.0° | 0.8° |
| C07 | C06 | C01 | H011 | 0.0° | 0.0° |
| C10 | C08 | N09 | C05 | 179.9° | 180.0° |
| C10 | C08 | N09 | H091 | 0.1° | 0.1° |
| C06 | C01 | C02 | H011 | 180.0° | 180.0° |
| C06 | C01 | C02 | C03 | 0.1° | 0.0° |
| C01 | C06 | C05 | N09 | 180.0° | 180.0° |
| C01 | C06 | C05 | C04 | 0.1° | 0.1° |
| C06 | C01 | C02 | H021 | 179.9° | 180.0° |
| C02 | C01 | C06 | C05 | 0.1° | 0.0° |
| C01 | C02 | C03 | H021 | 180.0° | 180.0° |
| C01 | C02 | C03 | C04 | 0.0° | 0.0° |
| C01 | C02 | C03 | H031 | 180.0° | 180.0° |
| C08 | N09 | C05 | C06 | 0.0° | 0.0° |
| C08 | N09 | C05 | H091 | 180.0° | 179.9° |
| C08 | N09 | C05 | C04 | 180.0° | 180.0° |
| N09 | C08 | C10 | H101 | 0.1° | 0.0° |
| C06 | C05 | N09 | C04 | 179.9° | 179.9° |
| C06 | C05 | C04 | C03 | 0.0° | 0.1° |
| C05 | C06 | C01 | H011 | 179.9° | 180.0° |
| C06 | C05 | C04 | H041 | 180.0° | 180.0° |
| C06 | C05 | N09 | H091 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 0.0° | 0.1° |
| C02 | C03 | C04 | H031 | 180.0° | 180.0° |
| C03 | C02 | C01 | H011 | 179.9° | 180.0° |
| C02 | C03 | C04 | H041 | 179.9° | 179.9° |
| N09 | C05 | C04 | C03 | 179.9° | 180.0° |
| N09 | C05 | C04 | H041 | 0.1° | 0.1° |
| C05 | C04 | C03 | H041 | 180.0° | 179.9° |
| C05 | C04 | C03 | H031 | 180.0° | 180.0° |
| C04 | C05 | N09 | H091 | 0.0° | 0.0° |
| C04 | C03 | C02 | H021 | 180.0° | 179.9° |
| H151 | C15 | N14 | H141 | 177.6° | 120.0° |
| H152 | C15 | N14 | H141 | 57.2° | 120.0° |
| H171 | C17 | C18 | H181 | 0.5° | 0.3° |
| H241 | C24 | C25 | H251 | 0.2° | 0.1° |
| H261 | C26 | C25 | H251 | 0.1° | 0.0° |
| H261 | C26 | C27 | H271 | 0.0° | 0.0° |
| H281 | C28 | C27 | H271 | 0.3° | 0.2° |
| H011 | C01 | C02 | H021 | 0.1° | 0.0° |
| H021 | C02 | C03 | H031 | 0.0° | 0.0° |
| H031 | C03 | C04 | H041 | 0.1° | 0.1° |
| H181 | C18 | C19 | H191 | 0.4° | 0.2° |
