A1D5F
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C02 | sing | 1.40Å | 1.44Å | |
| C05 | C02 | doub | 1.39Å | 1.36Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.38Å | Aromatic |
| C02 | C03 | sing | 1.39Å | 1.40Å | Aromatic |
| C06 | C07 | doub | 1.38Å | 1.38Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.40Å | Aromatic |
| C07 | C04 | sing | 1.38Å | 1.40Å | Aromatic |
| C07 | C08 | sing | 1.51Å | 1.59Å | |
| C08 | C09 | sing | 1.51Å | 1.55Å | |
| C09 | C10 | doub | 1.38Å | 1.36Å | Aromatic |
| C09 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | C12 | sing | 1.39Å | 1.34Å | Aromatic |
| C12 | N13 | sing | 1.40Å | 1.43Å | |
| C18 | C17 | sing | 1.53Å | 1.54Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| N13 | C14 | sing | 1.35Å | 1.44Å | |
| C17 | C16 | sing | 1.53Å | 1.57Å | |
| O20 | C19 | sing | 1.43Å | 1.40Å | |
| O21 | C14 | doub | 1.21Å | 1.15Å | |
| C14 | O15 | sing | 1.35Å | 1.36Å | |
| O15 | C16 | sing | 1.45Å | 1.42Å | |
| N01 | H1 | sing | 0.97Å | 1.00Å | |
| N01 | H2 | sing | 0.97Å | 1.00Å | |
| C03 | H3 | sing | 1.08Å | 1.08Å | |
| C04 | H4 | sing | 1.08Å | 1.08Å | |
| C05 | H5 | sing | 1.08Å | 1.08Å | |
| C06 | H6 | sing | 1.08Å | 1.08Å | |
| C08 | H7 | sing | 1.09Å | 1.10Å | |
| C08 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| N13 | H11 | sing | 0.97Å | 1.00Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| O20 | H20 | sing | 0.97Å | 0.95Å | |
| C22 | H21 | sing | 1.08Å | 1.08Å | |
| C23 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C02 | C05 | 116.3° | 120.1° |
| N01 | C02 | C03 | 124.1° | 120.1° |
| C02 | N01 | H1 | 109.5° | 120.0° |
| C02 | N01 | H2 | 109.5° | 120.0° |
| C02 | C05 | C06 | 120.7° | 119.9° |
| C05 | C02 | C03 | 119.6° | 119.9° |
| C02 | C05 | H5 | 119.6° | 120.0° |
| C05 | C06 | C07 | 121.3° | 120.1° |
| C06 | C05 | H5 | 119.6° | 120.0° |
| C05 | C06 | H6 | 119.3° | 120.0° |
| C02 | C03 | C04 | 119.8° | 119.9° |
| C02 | C03 | H3 | 120.1° | 120.1° |
| C06 | C07 | C04 | 118.9° | 120.1° |
| C06 | C07 | C08 | 113.9° | 119.9° |
| C07 | C06 | H6 | 119.3° | 119.9° |
| C03 | C04 | C07 | 119.8° | 120.1° |
| C04 | C03 | H3 | 120.1° | 120.0° |
| C03 | C04 | H4 | 120.2° | 120.0° |
| C04 | C07 | C08 | 127.2° | 119.9° |
| C07 | C04 | H4 | 120.1° | 119.9° |
| C07 | C08 | C09 | 118.4° | 109.5° |
| C07 | C08 | H7 | 107.2° | 109.4° |
| C07 | C08 | H8 | 107.2° | 109.5° |
| C08 | C09 | C10 | 117.0° | 120.0° |
| C08 | C09 | C23 | 124.6° | 119.9° |
| C09 | C08 | H7 | 107.2° | 109.4° |
| C09 | C08 | H8 | 107.2° | 109.5° |
| C10 | C09 | C23 | 118.5° | 120.1° |
| C09 | C10 | C11 | 119.7° | 120.1° |
| C09 | C10 | H9 | 120.1° | 119.9° |
| C09 | C23 | C22 | 121.2° | 120.1° |
| C09 | C23 | H22 | 119.4° | 119.9° |
| C10 | C11 | C12 | 121.4° | 119.9° |
| C11 | C10 | H9 | 120.1° | 120.0° |
| C10 | C11 | H10 | 119.3° | 120.0° |
| C23 | C22 | C12 | 120.3° | 119.9° |
| C23 | C22 | H21 | 119.9° | 120.0° |
| C22 | C23 | H22 | 119.4° | 120.0° |
| C11 | C12 | C22 | 118.9° | 119.8° |
| C11 | C12 | N13 | 119.5° | 120.1° |
| C12 | C11 | H10 | 119.3° | 120.0° |
| C22 | C12 | N13 | 121.6° | 120.0° |
| C12 | C22 | H21 | 119.8° | 120.1° |
| C12 | N13 | C14 | 120.5° | 120.0° |
| C12 | N13 | H11 | 119.7° | 120.1° |
| C17 | C18 | C19 | 109.0° | 109.5° |
| C18 | C17 | C16 | 111.7° | 109.5° |
| C18 | C17 | H14 | 108.9° | 109.5° |
| C18 | C17 | H15 | 108.9° | 109.5° |
| C17 | C18 | H16 | 109.6° | 109.5° |
| C17 | C18 | H17 | 109.6° | 109.5° |
| C18 | C19 | O20 | 105.6° | 109.5° |
| C19 | C18 | H16 | 109.6° | 109.5° |
| C19 | C18 | H17 | 109.6° | 109.4° |
| C18 | C19 | H18 | 110.4° | 109.5° |
| C18 | C19 | H19 | 110.4° | 109.5° |
| N13 | C14 | O21 | 120.4° | 120.0° |
| N13 | C14 | O15 | 119.3° | 120.0° |
| C14 | N13 | H11 | 119.8° | 120.0° |
| C17 | C16 | O15 | 110.3° | 109.5° |
| C17 | C16 | H12 | 109.2° | 109.5° |
| C17 | C16 | H13 | 109.3° | 109.4° |
| C16 | C17 | H14 | 108.9° | 109.5° |
| C16 | C17 | H15 | 108.9° | 109.5° |
| O20 | C19 | H18 | 110.4° | 109.5° |
| O20 | C19 | H19 | 110.4° | 109.4° |
| C19 | O20 | H20 | 109.5° | 114.0° |
| O21 | C14 | O15 | 120.3° | 120.0° |
| C14 | O15 | C16 | 115.1° | 117.0° |
| O15 | C16 | H12 | 109.3° | 109.5° |
| O15 | C16 | H13 | 109.3° | 109.5° |
| H1 | N01 | H2 | 109.5° | 120.0° |
| H7 | C08 | H8 | 109.5° | 109.5° |
| H12 | C16 | H13 | 109.4° | 109.5° |
| H14 | C17 | H15 | 109.4° | 109.4° |
| H16 | C18 | H17 | 109.5° | 109.5° |
| H18 | C19 | H19 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | C05 | C03 | 178.5° | 179.8° |
| N01 | C02 | C05 | C06 | 179.0° | 180.0° |
| N01 | C02 | C03 | C04 | 179.0° | 180.0° |
| C02 | N01 | H1 | H2 | 120.0° | 179.9° |
| N01 | C02 | C03 | H3 | 1.0° | 0.0° |
| N01 | C02 | C05 | H5 | 0.9° | 0.1° |
| C02 | C05 | C06 | H5 | 180.0° | 179.9° |
| C02 | C05 | C06 | C07 | 0.2° | 0.1° |
| C05 | C02 | C03 | C04 | 0.6° | 0.2° |
| C05 | C02 | N01 | H1 | 180.0° | 179.7° |
| C05 | C02 | N01 | H2 | 60.0° | 0.4° |
| C05 | C02 | C03 | H3 | 179.4° | 179.8° |
| C02 | C05 | C06 | H6 | 179.8° | 179.9° |
| C06 | C05 | C02 | C03 | 0.5° | 0.2° |
| C05 | C06 | C07 | H6 | 180.0° | 180.0° |
| C05 | C06 | C07 | C04 | 0.9° | 0.3° |
| C05 | C06 | C07 | C08 | 179.7° | 180.0° |
| C02 | C03 | C04 | H3 | 180.0° | 180.0° |
| C02 | C03 | C04 | C07 | 0.1° | 0.0° |
| C03 | C02 | N01 | H1 | 1.5° | 0.1° |
| C03 | C02 | N01 | H2 | 118.5° | 179.8° |
| C02 | C03 | C04 | H4 | 179.9° | 180.0° |
| C03 | C02 | C05 | H5 | 179.5° | 179.7° |
| C06 | C07 | C04 | C03 | 0.8° | 0.3° |
| C06 | C07 | C04 | C08 | 178.7° | 179.7° |
| C06 | C07 | C08 | C09 | 161.2° | 90.0° |
| C06 | C07 | C04 | H4 | 179.2° | 179.7° |
| C07 | C06 | C05 | H5 | 179.8° | 180.0° |
| C06 | C07 | C08 | H7 | 39.9° | 150.0° |
| C06 | C07 | C08 | H8 | 77.6° | 30.0° |
| C03 | C04 | C07 | H4 | 180.0° | 179.9° |
| C03 | C04 | C07 | C08 | 179.5° | 180.0° |
| C04 | C07 | C08 | C09 | 20.1° | 90.3° |
| C07 | C04 | C03 | H3 | 179.9° | 180.0° |
| C04 | C07 | C06 | H6 | 179.1° | 179.7° |
| C04 | C07 | C08 | H7 | 141.4° | 29.7° |
| C04 | C07 | C08 | H8 | 101.2° | 149.7° |
| C07 | C08 | C09 | H7 | 121.3° | 119.9° |
| C07 | C08 | C09 | H8 | 121.3° | 120.1° |
| C07 | C08 | C09 | C10 | 156.7° | 90.0° |
| C07 | C08 | C09 | C23 | 22.7° | 90.3° |
| C08 | C07 | C04 | H4 | 0.5° | 0.1° |
| C08 | C07 | C06 | H6 | 0.3° | 0.0° |
| C07 | C08 | H7 | H8 | 116.0° | 120.1° |
| C08 | C09 | C10 | C23 | 179.4° | 179.7° |
| C08 | C09 | C10 | C11 | 179.6° | 180.0° |
| C08 | C09 | C23 | C22 | 179.3° | 179.8° |
| C09 | C08 | H7 | H8 | 116.0° | 120.0° |
| C08 | C09 | C10 | H9 | 0.4° | 0.0° |
| C08 | C09 | C23 | H22 | 0.7° | 0.0° |
| C09 | C10 | C11 | H9 | 180.0° | 180.0° |
| C10 | C09 | C23 | C22 | 0.1° | 0.5° |
| C09 | C10 | C11 | C12 | 1.7° | 0.0° |
| C10 | C09 | C08 | H7 | 82.1° | 30.0° |
| C10 | C09 | C08 | H8 | 35.4° | 149.9° |
| C09 | C10 | C11 | H10 | 178.3° | 179.9° |
| C10 | C09 | C23 | H22 | 179.9° | 179.7° |
| C23 | C09 | C10 | C11 | 1.0° | 0.3° |
| C09 | C23 | C22 | H22 | 180.0° | 179.8° |
| C09 | C23 | C22 | C12 | 0.5° | 0.5° |
| C23 | C09 | C08 | H7 | 98.6° | 149.7° |
| C23 | C09 | C08 | H8 | 144.0° | 29.8° |
| C23 | C09 | C10 | H9 | 179.0° | 179.7° |
| C09 | C23 | C22 | H21 | 179.5° | 179.7° |
| C10 | C11 | C12 | H10 | 180.0° | 179.9° |
| C10 | C11 | C12 | C22 | 1.4° | 0.0° |
| C10 | C11 | C12 | N13 | 178.6° | 180.0° |
| C23 | C22 | C12 | C11 | 0.2° | 0.2° |
| C23 | C22 | C12 | H21 | 180.0° | 179.8° |
| C23 | C22 | C12 | N13 | 179.7° | 179.7° |
| C11 | C12 | C22 | N13 | 180.0° | 179.9° |
| C11 | C12 | N13 | C14 | 171.0° | 33.2° |
| C12 | C11 | C10 | H9 | 178.3° | 180.0° |
| C11 | C12 | N13 | H11 | 9.0° | 146.7° |
| C11 | C12 | C22 | H21 | 179.7° | 180.0° |
| C22 | C12 | N13 | C14 | 9.0° | 146.7° |
| C22 | C12 | C11 | H10 | 178.7° | 180.0° |
| C22 | C12 | N13 | H11 | 171.0° | 33.3° |
| C12 | C22 | C23 | H22 | 179.5° | 179.8° |
| C12 | N13 | C14 | H11 | 180.0° | 179.9° |
| C12 | N13 | C14 | O21 | 70.6° | 5.4° |
| C12 | N13 | C14 | O15 | 109.0° | 174.7° |
| N13 | C12 | C11 | H10 | 1.4° | 0.1° |
| N13 | C12 | C22 | H21 | 0.3° | 0.0° |
| C17 | C18 | C19 | H16 | 119.9° | 120.0° |
| C17 | C18 | C19 | H17 | 119.9° | 120.0° |
| C18 | C17 | C16 | H14 | 120.4° | 120.0° |
| C18 | C17 | C16 | H15 | 120.4° | 120.0° |
| C17 | C18 | C19 | O20 | 142.9° | 180.0° |
| C18 | C17 | C16 | O15 | 115.9° | 180.0° |
| C18 | C17 | C16 | H12 | 4.3° | 60.0° |
| C18 | C17 | C16 | H13 | 124.0° | 60.0° |
| C18 | C17 | H14 | H15 | 119.0° | 120.0° |
| C17 | C18 | H16 | H17 | 120.2° | 120.0° |
| C17 | C18 | C19 | H18 | 97.7° | 60.0° |
| C17 | C18 | C19 | H19 | 23.5° | 60.0° |
| C19 | C18 | C17 | C16 | 72.7° | 180.0° |
| C18 | C19 | O20 | H18 | 119.4° | 120.0° |
| C18 | C19 | O20 | H19 | 119.4° | 120.0° |
| C19 | C18 | C17 | H14 | 47.7° | 60.0° |
| C19 | C18 | C17 | H15 | 167.0° | 60.0° |
| C19 | C18 | H16 | H17 | 120.2° | 120.0° |
| C18 | C19 | H18 | H19 | 121.8° | 120.0° |
| C18 | C19 | O20 | H20 | 180.0° | 180.0° |
| N13 | C14 | O21 | O15 | 179.6° | 179.9° |
| N13 | C14 | O15 | C16 | 149.1° | 180.0° |
| C17 | C16 | O15 | C14 | 75.3° | 179.9° |
| C17 | C16 | O15 | H12 | 120.1° | 120.0° |
| C17 | C16 | O15 | H13 | 120.1° | 120.0° |
| C17 | C16 | H12 | H13 | 119.6° | 120.0° |
| C16 | C17 | H14 | H15 | 118.9° | 120.0° |
| C16 | C17 | C18 | H16 | 47.2° | 60.0° |
| C16 | C17 | C18 | H17 | 167.4° | 60.0° |
| O20 | C19 | C18 | H16 | 23.0° | 60.0° |
| O20 | C19 | C18 | H17 | 97.2° | 60.0° |
| O20 | C19 | H18 | H19 | 121.8° | 120.0° |
| O21 | C14 | O15 | C16 | 30.6° | 0.1° |
| O21 | C14 | N13 | H11 | 109.4° | 174.7° |
| O15 | C14 | N13 | H11 | 71.0° | 5.2° |
| C14 | O15 | C16 | H12 | 44.8° | 59.9° |
| C14 | O15 | C16 | H13 | 164.6° | 60.1° |
| O15 | C16 | H12 | H13 | 119.6° | 120.0° |
| O15 | C16 | C17 | H14 | 123.8° | 60.0° |
| O15 | C16 | C17 | H15 | 4.5° | 60.0° |
| H3 | C03 | C04 | H4 | 0.1° | 0.0° |
| H5 | C05 | C06 | H6 | 0.2° | 0.1° |
| H9 | C10 | C11 | H10 | 1.7° | 0.0° |
| H12 | C16 | C17 | H14 | 116.1° | 180.0° |
| H12 | C16 | C17 | H15 | 124.6° | 60.0° |
| H13 | C16 | C17 | H14 | 3.6° | 60.0° |
| H13 | C16 | C17 | H15 | 115.7° | 180.0° |
| H14 | C17 | C18 | H16 | 167.6° | NaN° |
| H14 | C17 | C18 | H17 | 72.3° | 60.0° |
| H15 | C17 | C18 | H16 | 73.1° | 60.0° |
| H15 | C17 | C18 | H17 | 47.0° | 180.0° |
| H16 | C18 | C19 | H18 | 142.4° | 180.0° |
| H16 | C18 | C19 | H19 | 96.4° | 60.0° |
| H17 | C18 | C19 | H18 | 22.2° | 60.0° |
| H17 | C18 | C19 | H19 | 143.4° | 180.0° |
| H18 | C19 | O20 | H20 | 60.6° | 60.0° |
| H19 | C19 | O20 | H20 | 60.6° | 60.0° |
| H21 | C22 | C23 | H22 | 0.5° | 0.0° |
