EDH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C16 | sing | 1.53Å | 1.50Å | |
| C16 | C15 | sing | 1.53Å | 1.49Å | |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.43Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | N04 | sing | 1.46Å | 1.45Å | |
| C10 | N04 | sing | 1.39Å | 1.38Å | |
| C10 | C09 | doub | 1.40Å | 1.38Å | Aromatic |
| N04 | C08 | sing | 1.36Å | 1.35Å | |
| C14 | C09 | sing | 1.39Å | 1.42Å | Aromatic |
| C09 | N03 | sing | 1.39Å | 1.40Å | |
| C08 | N03 | sing | 1.36Å | 1.35Å | |
| C08 | N02 | doub | 1.33Å | 1.43Å | |
| N01 | C01 | sing | 1.35Å | 1.44Å | |
| N02 | C07 | sing | 1.34Å | 1.45Å | |
| C01 | C02 | sing | 1.48Å | 1.53Å | |
| C01 | O02 | doub | 1.21Å | 1.21Å | |
| C07 | C06 | sing | 1.48Å | 1.55Å | |
| C07 | O01 | doub | 1.22Å | 1.22Å | |
| C18 | C02 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | C06 | sing | 1.39Å | 1.40Å | Aromatic |
| C02 | C03 | sing | 1.40Å | 1.38Å | Aromatic |
| C06 | C05 | doub | 1.40Å | 1.38Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.40Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.40Å | Aromatic |
| C03 | H03 | sing | 1.08Å | 1.08Å | |
| C04 | H04 | sing | 1.08Å | 1.08Å | |
| C05 | H05 | sing | 1.08Å | 1.08Å | |
| C11 | H06 | sing | 1.08Å | 1.08Å | |
| C12 | H07 | sing | 1.08Å | 1.08Å | |
| C13 | H08 | sing | 1.08Å | 1.08Å | |
| C14 | H09 | sing | 1.08Å | 1.08Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| N01 | H01 | sing | 0.97Å | 1.00Å | |
| N01 | H02 | sing | 0.97Å | 1.00Å | |
| N03 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C16 | C15 | 112.4° | 109.4° |
| C17 | C16 | H12 | 108.7° | 109.4° |
| C17 | C16 | H13 | 108.7° | 109.5° |
| C16 | C17 | H18 | 109.5° | 109.4° |
| C16 | C17 | H16 | 109.5° | 109.5° |
| C16 | C17 | H17 | 109.5° | 109.4° |
| C16 | C15 | N04 | 110.2° | 109.4° |
| C16 | C15 | H10 | 109.3° | 109.4° |
| C16 | C15 | H11 | 109.3° | 109.5° |
| C15 | C16 | H12 | 108.8° | 109.5° |
| C15 | C16 | H13 | 108.7° | 109.4° |
| C11 | C12 | C13 | 120.2° | 120.3° |
| C12 | C11 | C10 | 119.7° | 119.9° |
| C12 | C11 | H06 | 120.2° | 120.1° |
| C11 | C12 | H07 | 119.9° | 119.9° |
| C12 | C13 | C14 | 120.2° | 120.2° |
| C13 | C12 | H07 | 119.9° | 119.8° |
| C12 | C13 | H08 | 119.9° | 119.9° |
| C11 | C10 | N04 | 132.7° | 133.0° |
| C11 | C10 | C09 | 120.2° | 119.9° |
| C10 | C11 | H06 | 120.1° | 120.1° |
| C13 | C14 | C09 | 119.7° | 119.9° |
| C14 | C13 | H08 | 119.9° | 119.8° |
| C13 | C14 | H09 | 120.2° | 120.0° |
| C15 | N04 | C10 | 126.2° | 125.9° |
| C15 | N04 | C08 | 124.9° | 125.9° |
| N04 | C15 | H10 | 109.3° | 109.5° |
| N04 | C15 | H11 | 109.3° | 109.5° |
| N04 | C10 | C09 | 107.1° | 107.1° |
| C10 | N04 | C08 | 108.9° | 108.3° |
| C10 | C09 | C14 | 120.0° | 119.8° |
| C10 | C09 | N03 | 107.0° | 107.2° |
| N04 | C08 | N03 | 109.0° | 109.1° |
| N04 | C08 | N02 | 124.3° | 125.4° |
| C14 | C09 | N03 | 133.0° | 133.0° |
| C09 | C14 | H09 | 120.2° | 120.0° |
| C09 | N03 | C08 | 108.0° | 108.3° |
| C09 | N03 | H15 | 126.0° | 125.9° |
| N03 | C08 | N02 | 126.7° | 125.5° |
| C08 | N03 | H15 | 126.0° | 125.8° |
| C08 | N02 | C07 | 121.7° | 119.9° |
| N01 | C01 | C02 | 120.4° | 120.0° |
| N01 | C01 | O02 | 119.7° | 120.0° |
| C01 | N01 | H01 | 120.0° | 120.0° |
| C01 | N01 | H02 | 120.0° | 120.0° |
| N02 | C07 | C06 | 117.3° | 120.0° |
| N02 | C07 | O01 | 121.4° | 120.0° |
| C02 | C01 | O02 | 119.9° | 120.0° |
| C01 | C02 | C18 | 120.7° | 120.1° |
| C01 | C02 | C03 | 119.8° | 120.1° |
| C06 | C07 | O01 | 121.3° | 120.0° |
| C07 | C06 | C18 | 118.8° | 120.0° |
| C07 | C06 | C05 | 120.6° | 120.1° |
| C02 | C18 | C06 | 119.9° | 119.7° |
| C18 | C02 | C03 | 119.5° | 119.8° |
| C02 | C18 | H14 | 120.0° | 120.1° |
| C18 | C06 | C05 | 120.5° | 119.9° |
| C06 | C18 | H14 | 120.1° | 120.2° |
| C02 | C03 | C04 | 120.7° | 120.1° |
| C02 | C03 | H03 | 119.6° | 120.0° |
| C06 | C05 | C04 | 119.6° | 120.2° |
| C06 | C05 | H05 | 120.2° | 119.8° |
| C03 | C04 | C05 | 119.7° | 120.3° |
| C04 | C03 | H03 | 119.7° | 119.9° |
| C03 | C04 | H04 | 120.1° | 119.9° |
| C05 | C04 | H04 | 120.1° | 119.9° |
| C04 | C05 | H05 | 120.2° | 120.0° |
| H10 | C15 | H11 | 109.5° | 109.5° |
| H12 | C16 | H13 | 109.5° | 109.5° |
| H18 | C17 | H16 | 109.5° | 109.5° |
| H18 | C17 | H17 | 109.5° | 109.5° |
| H16 | C17 | H17 | 109.5° | 109.5° |
| H01 | N01 | H02 | 120.0° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C16 | C15 | H12 | 120.4° | 120.0° |
| C17 | C16 | C15 | H13 | 120.4° | 120.0° |
| C17 | C16 | C15 | N04 | 173.3° | 180.0° |
| C17 | C16 | C15 | H10 | 66.6° | 60.0° |
| C17 | C16 | C15 | H11 | 53.2° | 60.0° |
| C17 | C16 | H12 | H13 | 118.7° | 120.0° |
| C16 | C17 | H18 | H16 | 120.0° | 120.0° |
| C16 | C17 | H18 | H17 | 120.0° | 119.9° |
| C16 | C17 | H16 | H17 | 120.0° | 120.0° |
| C16 | C15 | N04 | H10 | 120.1° | 119.9° |
| C16 | C15 | N04 | H11 | 120.1° | 120.0° |
| C16 | C15 | N04 | C10 | 98.6° | 90.0° |
| C16 | C15 | N04 | C08 | 81.7° | 89.8° |
| C16 | C15 | H10 | H11 | 119.6° | 120.0° |
| C15 | C16 | H12 | H13 | 118.7° | 120.0° |
| C15 | C16 | C17 | H18 | 180.0° | 60.0° |
| C15 | C16 | C17 | H16 | 60.0° | 60.0° |
| C15 | C16 | C17 | H17 | 60.0° | 180.0° |
| C11 | C12 | C13 | H07 | 180.0° | 180.0° |
| C12 | C11 | C10 | H06 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.0° | 0.1° |
| C12 | C11 | C10 | N04 | 180.0° | 180.0° |
| C12 | C11 | C10 | C09 | 0.0° | 0.0° |
| C11 | C12 | C13 | H08 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.0° | 0.0° |
| C12 | C13 | C14 | H08 | 180.0° | 179.9° |
| C12 | C13 | C14 | C09 | 0.0° | 0.2° |
| C13 | C12 | C11 | H06 | 180.0° | 180.0° |
| C12 | C13 | C14 | H09 | 180.0° | 180.0° |
| C11 | C10 | N04 | C15 | 0.1° | 0.0° |
| C11 | C10 | N04 | C09 | 180.0° | 180.0° |
| C11 | C10 | N04 | C08 | 179.8° | 179.8° |
| C11 | C10 | C09 | C14 | 0.0° | 0.0° |
| C11 | C10 | C09 | N03 | 180.0° | 179.6° |
| C10 | C11 | C12 | H07 | 180.0° | 180.0° |
| C13 | C14 | C09 | C10 | 0.0° | 0.1° |
| C13 | C14 | C09 | H09 | 180.0° | 179.9° |
| C13 | C14 | C09 | N03 | 180.0° | 179.4° |
| C14 | C13 | C12 | H07 | 180.0° | 179.9° |
| C15 | N04 | C10 | C08 | 179.7° | 179.8° |
| C15 | N04 | C10 | C09 | 180.0° | 179.9° |
| C15 | N04 | C08 | N03 | 179.9° | 179.8° |
| C15 | N04 | C08 | N02 | 0.8° | 0.1° |
| N04 | C15 | H10 | H11 | 119.7° | 120.1° |
| N04 | C15 | C16 | H12 | 52.9° | 60.0° |
| N04 | C15 | C16 | H13 | 66.2° | 60.0° |
| N04 | C10 | C09 | C14 | 180.0° | 179.9° |
| N04 | C10 | C09 | N03 | 0.0° | 0.4° |
| C10 | N04 | C08 | N03 | 0.4° | 0.0° |
| C10 | N04 | C08 | N02 | 179.4° | 179.7° |
| N04 | C10 | C11 | H06 | 0.0° | 0.0° |
| C10 | N04 | C15 | H10 | 21.5° | 29.9° |
| C10 | N04 | C15 | H11 | 141.3° | 150.0° |
| C09 | C10 | N04 | C08 | 0.2° | 0.2° |
| C10 | C09 | C14 | N03 | 180.0° | 179.6° |
| C10 | C09 | N03 | C08 | 0.2° | 0.4° |
| C09 | C10 | C11 | H06 | 180.0° | 180.0° |
| C10 | C09 | C14 | H09 | 180.0° | 180.0° |
| C10 | C09 | N03 | H15 | 179.8° | 179.5° |
| N04 | C08 | N03 | C09 | 0.4° | 0.3° |
| N04 | C08 | N03 | N02 | 179.0° | 179.7° |
| N04 | C08 | N02 | C07 | 172.2° | 174.8° |
| C08 | N04 | C15 | H10 | 158.2° | 150.3° |
| C08 | N04 | C15 | H11 | 38.4° | 30.2° |
| N04 | C08 | N03 | H15 | 179.6° | 179.7° |
| C14 | C09 | N03 | C08 | 179.8° | 180.0° |
| C09 | C14 | C13 | H08 | 180.0° | 179.9° |
| C14 | C09 | N03 | H15 | 0.2° | 0.1° |
| C09 | N03 | C08 | H15 | 180.0° | 180.0° |
| C09 | N03 | C08 | N02 | 179.4° | 180.0° |
| N03 | C09 | C14 | H09 | 0.0° | 0.5° |
| N03 | C08 | N02 | C07 | 8.9° | 5.6° |
| C08 | N02 | C07 | C06 | 179.2° | 174.7° |
| C08 | N02 | C07 | O01 | 0.3° | 5.3° |
| N02 | C08 | N03 | H15 | 0.6° | 0.0° |
| N01 | C01 | C02 | O02 | 179.9° | 179.7° |
| N01 | C01 | C02 | C18 | 9.9° | 180.0° |
| N01 | C01 | C02 | C03 | 170.0° | 0.3° |
| C01 | N01 | H01 | H02 | 180.0° | 180.0° |
| N02 | C07 | C06 | O01 | 179.6° | 180.0° |
| N02 | C07 | C06 | C18 | 7.5° | 179.7° |
| N02 | C07 | C06 | C05 | 171.7° | 0.0° |
| C01 | C02 | C18 | C03 | 179.9° | 179.7° |
| C01 | C02 | C18 | C06 | 179.8° | 179.7° |
| C01 | C02 | C03 | C04 | 180.0° | 180.0° |
| C01 | C02 | C03 | H03 | 0.0° | 0.1° |
| C01 | C02 | C18 | H14 | 0.2° | 0.0° |
| C02 | C01 | N01 | H01 | 179.9° | 0.0° |
| C02 | C01 | N01 | H02 | 0.1° | 180.0° |
| O02 | C01 | C02 | C18 | 170.0° | 0.3° |
| O02 | C01 | C02 | C03 | 10.1° | 180.0° |
| O02 | C01 | N01 | H01 | 0.0° | 179.7° |
| O02 | C01 | N01 | H02 | 180.0° | 0.3° |
| C07 | C06 | C18 | C02 | 179.7° | 179.7° |
| C07 | C06 | C18 | C05 | 179.2° | 179.7° |
| C07 | C06 | C05 | C04 | 179.6° | 180.0° |
| C07 | C06 | C05 | H05 | 0.4° | 0.0° |
| C07 | C06 | C18 | H14 | 0.3° | 0.0° |
| O01 | C07 | C06 | C18 | 172.9° | 0.3° |
| O01 | C07 | C06 | C05 | 7.9° | 180.0° |
| C02 | C18 | C06 | H14 | 180.0° | 179.7° |
| C02 | C18 | C06 | C05 | 0.5° | 0.6° |
| C18 | C02 | C03 | C04 | 0.2° | 0.3° |
| C18 | C02 | C03 | H03 | 179.8° | 179.8° |
| C06 | C18 | C02 | C03 | 0.3° | 0.6° |
| C18 | C06 | C05 | C04 | 0.5° | 0.3° |
| C18 | C06 | C05 | H05 | 179.5° | 179.7° |
| C02 | C03 | C04 | H03 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 0.1° | 0.0° |
| C02 | C03 | C04 | H04 | 179.9° | 180.0° |
| C03 | C02 | C18 | H14 | 179.6° | 179.7° |
| C06 | C05 | C04 | C03 | 0.3° | 0.0° |
| C06 | C05 | C04 | H05 | 180.0° | 180.0° |
| C06 | C05 | C04 | H04 | 179.7° | 179.9° |
| C05 | C06 | C18 | H14 | 179.5° | 179.7° |
| C03 | C04 | C05 | H04 | 180.0° | 180.0° |
| C03 | C04 | C05 | H05 | 179.7° | 180.0° |
| C05 | C04 | C03 | H03 | 179.9° | 180.0° |
| H03 | C03 | C04 | H04 | 0.1° | 0.0° |
| H04 | C04 | C05 | H05 | 0.3° | 0.0° |
| H06 | C11 | C12 | H07 | 0.0° | 0.0° |
| H07 | C12 | C13 | H08 | 0.0° | 0.0° |
| H08 | C13 | C14 | H09 | 0.1° | 0.0° |
| H10 | C15 | C16 | H12 | 173.0° | 60.0° |
| H10 | C15 | C16 | H13 | 53.9° | 180.0° |
| H11 | C15 | C16 | H12 | 67.2° | 180.0° |
| H11 | C15 | C16 | H13 | 173.6° | 60.0° |
| H12 | C16 | C17 | H18 | 59.5° | 180.0° |
| H12 | C16 | C17 | H16 | 60.5° | 60.0° |
| H12 | C16 | C17 | H17 | 179.5° | 60.0° |
| H13 | C16 | C17 | H18 | 59.6° | 59.9° |
| H13 | C16 | C17 | H16 | 179.6° | 180.0° |
| H13 | C16 | C17 | H17 | 60.4° | 60.0° |
| H18 | C17 | H16 | H17 | 120.0° | 120.1° |
