A1MDB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O03 | C02 | doub | 1.22Å | 1.20Å | |
| N01 | C02 | sing | 1.35Å | 1.41Å | |
| C23 | S24 | sing | 1.76Å | 1.62Å | Aromatic |
| C23 | C22 | doub | 1.33Å | 1.42Å | Aromatic |
| C02 | C04 | sing | 1.48Å | 1.53Å | |
| S24 | C20 | sing | 1.71Å | 1.66Å | Aromatic |
| C22 | N21 | sing | 1.32Å | 1.48Å | Aromatic |
| C04 | C25 | doub | 1.40Å | 1.41Å | Aromatic |
| C04 | C05 | sing | 1.40Å | 1.41Å | Aromatic |
| O18 | C17 | doub | 1.21Å | 1.18Å | |
| C20 | N21 | doub | 1.30Å | 1.37Å | Aromatic |
| C20 | N19 | sing | 1.39Å | 1.44Å | |
| C25 | C08 | sing | 1.38Å | 1.38Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | N19 | sing | 1.35Å | 1.38Å | |
| C17 | C15 | sing | 1.51Å | 1.50Å | |
| C08 | C09 | sing | 1.51Å | 1.52Å | |
| C08 | C07 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.53Å | 1.55Å | |
| C16 | C11 | sing | 1.53Å | 1.54Å | |
| C06 | C07 | sing | 1.38Å | 1.42Å | Aromatic |
| C09 | N10 | sing | 1.47Å | 1.47Å | |
| C15 | C14 | sing | 1.53Å | 1.53Å | |
| N10 | C11 | sing | 1.47Å | 1.47Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C14 | C13 | sing | 1.53Å | 1.57Å | |
| C12 | C13 | sing | 1.53Å | 1.55Å | |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| N01 | H9 | sing | 0.97Å | 1.00Å | |
| N01 | H10 | sing | 0.97Å | 1.00Å | |
| C05 | H11 | sing | 1.08Å | 1.08Å | |
| C06 | H12 | sing | 1.08Å | 1.08Å | |
| C07 | H13 | sing | 1.08Å | 1.08Å | |
| C09 | H14 | sing | 1.09Å | 1.10Å | |
| C09 | H15 | sing | 1.09Å | 1.10Å | |
| N10 | H16 | sing | 1.01Å | 1.00Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| N19 | H20 | sing | 0.97Å | 1.00Å | |
| C22 | H21 | sing | 1.08Å | 1.08Å | |
| C23 | H22 | sing | 1.08Å | 1.08Å | |
| C25 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O03 | C02 | N01 | 117.6° | 120.0° |
| O03 | C02 | C04 | 123.0° | 120.0° |
| N01 | C02 | C04 | 119.3° | 120.0° |
| C02 | N01 | H9 | 120.0° | 120.0° |
| C02 | N01 | H10 | 120.0° | 120.0° |
| S24 | C23 | C22 | 111.0° | 108.0° |
| C23 | S24 | C20 | 96.2° | 90.4° |
| S24 | C23 | H22 | 124.5° | 126.0° |
| C23 | C22 | N21 | 110.8° | 114.6° |
| C23 | C22 | H21 | 124.6° | 122.7° |
| C22 | C23 | H22 | 124.5° | 126.0° |
| C02 | C04 | C25 | 120.4° | 120.1° |
| C02 | C04 | C05 | 118.0° | 120.2° |
| S24 | C20 | N21 | 112.7° | 110.1° |
| S24 | C20 | N19 | 126.4° | 125.0° |
| C22 | N21 | C20 | 109.3° | 116.9° |
| N21 | C22 | H21 | 124.6° | 122.8° |
| C25 | C04 | C05 | 121.5° | 119.7° |
| C04 | C25 | C08 | 118.0° | 119.8° |
| C04 | C25 | H23 | 121.0° | 120.1° |
| C04 | C05 | C06 | 119.7° | 119.8° |
| C04 | C05 | H11 | 120.2° | 120.0° |
| O18 | C17 | N19 | 122.8° | 120.0° |
| O18 | C17 | C15 | 120.0° | 120.0° |
| N21 | C20 | N19 | 120.9° | 124.9° |
| C20 | N19 | C17 | 119.1° | 120.0° |
| C20 | N19 | H20 | 120.4° | 120.0° |
| C25 | C08 | C09 | 119.7° | 119.9° |
| C25 | C08 | C07 | 121.6° | 120.2° |
| C08 | C25 | H23 | 121.0° | 120.1° |
| C05 | C06 | C07 | 118.7° | 120.2° |
| C06 | C05 | H11 | 120.1° | 120.1° |
| C05 | C06 | H12 | 120.7° | 119.9° |
| N19 | C17 | C15 | 117.2° | 120.0° |
| C17 | N19 | H20 | 120.5° | 120.1° |
| C17 | C15 | C16 | 112.2° | 109.5° |
| C17 | C15 | C14 | 109.7° | 109.5° |
| C17 | C15 | H8 | 106.5° | 109.5° |
| C09 | C08 | C07 | 118.7° | 119.9° |
| C08 | C09 | N10 | 111.7° | 109.5° |
| C08 | C09 | H14 | 108.9° | 109.5° |
| C08 | C09 | H15 | 108.9° | 109.5° |
| C08 | C07 | C06 | 120.4° | 120.3° |
| C08 | C07 | H13 | 119.8° | 119.9° |
| C15 | C16 | C11 | 106.3° | 109.5° |
| C16 | C15 | C14 | 115.7° | 109.4° |
| C16 | C15 | H8 | 106.0° | 109.5° |
| C15 | C16 | H18 | 110.2° | 109.5° |
| C15 | C16 | H19 | 110.3° | 109.5° |
| C16 | C11 | N10 | 114.8° | 109.5° |
| C16 | C11 | C12 | 112.3° | 109.4° |
| C16 | C11 | H1 | 104.6° | 109.5° |
| C11 | C16 | H18 | 110.3° | 109.4° |
| C11 | C16 | H19 | 110.2° | 109.4° |
| C07 | C06 | H12 | 120.7° | 120.0° |
| C06 | C07 | H13 | 119.8° | 119.8° |
| C09 | N10 | C11 | 117.4° | 111.0° |
| N10 | C09 | H14 | 108.9° | 109.4° |
| N10 | C09 | H15 | 108.9° | 109.5° |
| C09 | N10 | H16 | 107.4° | 111.0° |
| C15 | C14 | C13 | 106.0° | 109.5° |
| C15 | C14 | H6 | 110.3° | 109.5° |
| C15 | C14 | H7 | 110.3° | 109.4° |
| C14 | C15 | H8 | 106.1° | 109.5° |
| N10 | C11 | C12 | 113.8° | 109.5° |
| N10 | C11 | H1 | 105.3° | 109.5° |
| C11 | N10 | H16 | 107.5° | 111.0° |
| C11 | C12 | C13 | 116.8° | 109.5° |
| C12 | C11 | H1 | 104.8° | 109.5° |
| C11 | C12 | H2 | 107.6° | 109.5° |
| C11 | C12 | H3 | 107.6° | 109.5° |
| C14 | C13 | C12 | 107.7° | 109.5° |
| C14 | C13 | H4 | 109.9° | 109.5° |
| C14 | C13 | H5 | 109.9° | 109.5° |
| C13 | C14 | H6 | 110.4° | 109.5° |
| C13 | C14 | H7 | 110.3° | 109.5° |
| C13 | C12 | H2 | 107.6° | 109.4° |
| C13 | C12 | H3 | 107.6° | 109.5° |
| C12 | C13 | H4 | 109.9° | 109.5° |
| C12 | C13 | H5 | 109.9° | 109.4° |
| H2 | C12 | H3 | 109.4° | 109.4° |
| H4 | C13 | H5 | 109.5° | 109.5° |
| H6 | C14 | H7 | 109.5° | 109.5° |
| H9 | N01 | H10 | 120.0° | 120.0° |
| H14 | C09 | H15 | 109.4° | 109.5° |
| H18 | C16 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O03 | C02 | N01 | C04 | 175.2° | 180.0° |
| O03 | C02 | C04 | C25 | 154.1° | 0.0° |
| O03 | C02 | C04 | C05 | 27.1° | 179.7° |
| O03 | C02 | N01 | H9 | 0.0° | 180.0° |
| O03 | C02 | N01 | H10 | 180.0° | 0.1° |
| N01 | C02 | C04 | C25 | 30.9° | 179.9° |
| N01 | C02 | C04 | C05 | 147.9° | 0.3° |
| C02 | N01 | H9 | H10 | 179.9° | 179.9° |
| S24 | C23 | C22 | H22 | 180.0° | 179.7° |
| S24 | C23 | C22 | N21 | 0.7° | 0.3° |
| C23 | S24 | C20 | N21 | 2.3° | 0.4° |
| C23 | S24 | C20 | N19 | 179.2° | 179.9° |
| S24 | C23 | C22 | H21 | 179.3° | 179.8° |
| C22 | C23 | S24 | C20 | 1.7° | 0.3° |
| C23 | C22 | N21 | H21 | 180.0° | 179.9° |
| C23 | C22 | N21 | C20 | 0.8° | 0.0° |
| C02 | C04 | C25 | C05 | 178.7° | 179.7° |
| C02 | C04 | C25 | C08 | 177.8° | 179.8° |
| C02 | C04 | C05 | C06 | 179.2° | 180.0° |
| C04 | C02 | N01 | H9 | 175.2° | 0.0° |
| C04 | C02 | N01 | H10 | 4.8° | 180.0° |
| C02 | C04 | C05 | H11 | 0.8° | 0.0° |
| C02 | C04 | C25 | H23 | 2.2° | 0.1° |
| S24 | C20 | N21 | C22 | 2.1° | 0.3° |
| S24 | C20 | N21 | N19 | 178.6° | 179.7° |
| S24 | C20 | N19 | C17 | 1.6° | 0.3° |
| S24 | C20 | N19 | H20 | 178.4° | 179.7° |
| C20 | S24 | C23 | H22 | 178.3° | 180.0° |
| C22 | N21 | C20 | N19 | 179.3° | 180.0° |
| N21 | C22 | C23 | H22 | 179.3° | 180.0° |
| C04 | C25 | C08 | H23 | 180.0° | 179.6° |
| C25 | C04 | C05 | C06 | 2.0° | 0.3° |
| C04 | C25 | C08 | C09 | 176.9° | 179.7° |
| C04 | C25 | C08 | C07 | 3.9° | 0.6° |
| C25 | C04 | C05 | H11 | 178.0° | 179.7° |
| C05 | C04 | C25 | C08 | 3.4° | 0.6° |
| C04 | C05 | C06 | H11 | 180.0° | 180.0° |
| C04 | C05 | C06 | C07 | 0.9° | 0.0° |
| C04 | C05 | C06 | H12 | 179.1° | 180.0° |
| C05 | C04 | C25 | H23 | 176.5° | 179.8° |
| O18 | C17 | N19 | C20 | 0.9° | 0.1° |
| O18 | C17 | N19 | C15 | 178.9° | 180.0° |
| O18 | C17 | C15 | C16 | 25.2° | 0.0° |
| O18 | C17 | C15 | C14 | 104.9° | 120.0° |
| O18 | C17 | C15 | H8 | 140.7° | 120.0° |
| O18 | C17 | N19 | H20 | 179.1° | 180.0° |
| N21 | C20 | N19 | C17 | 176.8° | 180.0° |
| N21 | C20 | N19 | H20 | 3.2° | 0.0° |
| C20 | N21 | C22 | H21 | 179.1° | 179.9° |
| C20 | N19 | C17 | H20 | 180.0° | 179.9° |
| C20 | N19 | C17 | C15 | 179.8° | 180.0° |
| C25 | C08 | C09 | C07 | 179.2° | 179.7° |
| C25 | C08 | C07 | C06 | 3.0° | 0.3° |
| C25 | C08 | C09 | N10 | 98.3° | 89.7° |
| C25 | C08 | C07 | H13 | 177.0° | 179.8° |
| C25 | C08 | C09 | H14 | 22.0° | 30.2° |
| C25 | C08 | C09 | H15 | 141.3° | 150.3° |
| C05 | C06 | C07 | C08 | 1.4° | 0.0° |
| C05 | C06 | C07 | H12 | 180.0° | 180.0° |
| C05 | C06 | C07 | H13 | 178.6° | 179.9° |
| N19 | C17 | C15 | C16 | 153.8° | 180.0° |
| N19 | C17 | C15 | C14 | 76.2° | 60.0° |
| N19 | C17 | C15 | H8 | 38.2° | 60.0° |
| C17 | C15 | C16 | C14 | 126.9° | 120.0° |
| C17 | C15 | C16 | H8 | 115.9° | 120.0° |
| C17 | C15 | C16 | C11 | 172.8° | 180.0° |
| C17 | C15 | C14 | H8 | 114.7° | 120.0° |
| C17 | C15 | C14 | C13 | 167.2° | 180.0° |
| C17 | C15 | C14 | H6 | 47.7° | 60.0° |
| C17 | C15 | C14 | H7 | 73.4° | 60.0° |
| C17 | C15 | C16 | H18 | 67.7° | 60.0° |
| C17 | C15 | C16 | H19 | 53.3° | 60.0° |
| C15 | C17 | N19 | H20 | 0.2° | 0.0° |
| C09 | C08 | C07 | C06 | 177.8° | 180.0° |
| C08 | C09 | N10 | H14 | 120.3° | 120.0° |
| C08 | C09 | N10 | H15 | 120.4° | 120.1° |
| C08 | C09 | N10 | C11 | 161.4° | 180.0° |
| C09 | C08 | C07 | H13 | 2.2° | 0.1° |
| C08 | C09 | H14 | H15 | 119.0° | 120.1° |
| C08 | C09 | N10 | H16 | 77.5° | 56.1° |
| C09 | C08 | C25 | H23 | 3.1° | 0.1° |
| C08 | C07 | C06 | H13 | 180.0° | 179.9° |
| C07 | C08 | C09 | N10 | 80.9° | 90.0° |
| C08 | C07 | C06 | H12 | 178.6° | 180.0° |
| C07 | C08 | C09 | H14 | 158.8° | 150.0° |
| C07 | C08 | C09 | H15 | 39.4° | 30.0° |
| C07 | C08 | C25 | H23 | 176.1° | 179.8° |
| C15 | C16 | C11 | H18 | 119.5° | 120.0° |
| C15 | C16 | C11 | H19 | 119.5° | 120.1° |
| C16 | C15 | C14 | H8 | 117.2° | 120.0° |
| C15 | C16 | C11 | N10 | 178.1° | 180.0° |
| C15 | C16 | C11 | C12 | 49.9° | 60.0° |
| C16 | C15 | C14 | C13 | 64.7° | 60.0° |
| C15 | C16 | C11 | H1 | 63.2° | 60.0° |
| C16 | C15 | C14 | H6 | 175.8° | 60.0° |
| C16 | C15 | C14 | H7 | 54.7° | 180.0° |
| C15 | C16 | H18 | H19 | 121.5° | 120.1° |
| C16 | C11 | N10 | C09 | 43.6° | 155.0° |
| C11 | C16 | C15 | C14 | 60.3° | 60.0° |
| C16 | C11 | N10 | C12 | 131.3° | 120.0° |
| C16 | C11 | N10 | H1 | 114.4° | 120.0° |
| C16 | C11 | C12 | H1 | 113.0° | 120.0° |
| C16 | C11 | C12 | C13 | 52.5° | 59.9° |
| C16 | C11 | C12 | H2 | 68.6° | 60.0° |
| C16 | C11 | C12 | H3 | 173.6° | 180.0° |
| C11 | C16 | C15 | H8 | 56.9° | 60.0° |
| C16 | C11 | N10 | H16 | 164.8° | 31.1° |
| C11 | C16 | H18 | H19 | 121.4° | 119.9° |
| C07 | C06 | C05 | H11 | 179.1° | 180.0° |
| C09 | N10 | C11 | H16 | 121.1° | 123.9° |
| C09 | N10 | C11 | C12 | 87.7° | 85.0° |
| C09 | N10 | C11 | H1 | 158.1° | 35.0° |
| N10 | C09 | H14 | H15 | 119.0° | 120.0° |
| C15 | C14 | C13 | H6 | 119.5° | 120.0° |
| C15 | C14 | C13 | H7 | 119.4° | 120.0° |
| C15 | C14 | C13 | C12 | 56.3° | 60.0° |
| C15 | C14 | C13 | H4 | 63.4° | 180.0° |
| C15 | C14 | C13 | H5 | 176.0° | 60.0° |
| C15 | C14 | H6 | H7 | 121.6° | 119.9° |
| C14 | C15 | C16 | H18 | 59.2° | 180.0° |
| C14 | C15 | C16 | H19 | 179.8° | 60.0° |
| N10 | C11 | C12 | H1 | 114.5° | 120.0° |
| N10 | C11 | C12 | C13 | 175.0° | 180.0° |
| N10 | C11 | C12 | H2 | 64.0° | 60.0° |
| N10 | C11 | C12 | H3 | 53.9° | 60.0° |
| C11 | N10 | C09 | H14 | 41.0° | 60.0° |
| C11 | N10 | C09 | H15 | 78.3° | 59.9° |
| N10 | C11 | C16 | H18 | 62.4° | 60.0° |
| N10 | C11 | C16 | H19 | 58.5° | 59.9° |
| C11 | C12 | C13 | C14 | 54.8° | 60.0° |
| C11 | C12 | C13 | H2 | 121.1° | 120.0° |
| C11 | C12 | C13 | H3 | 121.1° | 120.1° |
| C11 | C12 | H2 | H3 | 116.7° | 120.0° |
| C11 | C12 | C13 | H4 | 65.0° | 180.0° |
| C11 | C12 | C13 | H5 | 174.5° | 60.0° |
| C12 | C11 | N10 | H16 | 33.5° | 151.1° |
| C12 | C11 | C16 | H18 | 69.6° | 180.0° |
| C12 | C11 | C16 | H19 | 169.4° | 60.1° |
| C14 | C13 | C12 | H4 | 119.7° | 120.0° |
| C14 | C13 | C12 | H5 | 119.7° | 120.0° |
| C14 | C13 | C12 | H2 | 66.3° | 60.0° |
| C14 | C13 | C12 | H3 | 175.8° | 179.9° |
| C14 | C13 | H4 | H5 | 120.9° | 120.0° |
| C13 | C14 | H6 | H7 | 121.6° | 120.1° |
| C13 | C14 | C15 | H8 | 52.5° | 60.0° |
| C13 | C12 | C11 | H1 | 60.5° | 60.0° |
| C13 | C12 | H2 | H3 | 116.7° | 120.0° |
| C12 | C13 | H4 | H5 | 120.8° | 120.0° |
| C12 | C13 | C14 | H6 | 175.8° | 60.0° |
| C12 | C13 | C14 | H7 | 63.1° | 180.0° |
| H1 | C11 | C12 | H2 | 178.5° | 180.0° |
| H1 | C11 | C12 | H3 | 60.6° | 60.0° |
| H1 | C11 | N10 | H16 | 80.8° | 88.9° |
| H1 | C11 | C16 | H18 | 177.3° | 60.1° |
| H1 | C11 | C16 | H19 | 56.3° | 180.0° |
| H2 | C12 | C13 | H4 | 174.0° | 60.0° |
| H2 | C12 | C13 | H5 | 53.4° | 180.0° |
| H3 | C12 | C13 | H4 | 56.1° | 59.9° |
| H3 | C12 | C13 | H5 | 64.4° | 60.0° |
| H4 | C13 | C14 | H6 | 56.1° | 60.0° |
| H4 | C13 | C14 | H7 | 177.2° | 60.0° |
| H5 | C13 | C14 | H6 | 64.5° | 180.0° |
| H5 | C13 | C14 | H7 | 56.6° | 60.0° |
| H6 | C14 | C15 | H8 | 67.0° | 180.0° |
| H7 | C14 | C15 | H8 | 171.9° | 60.0° |
| H8 | C15 | C16 | H18 | 176.4° | 60.0° |
| H8 | C15 | C16 | H19 | 62.6° | 180.0° |
| H11 | C05 | C06 | H12 | 0.9° | 0.0° |
| H12 | C06 | C07 | H13 | 1.4° | 0.1° |
| H14 | C09 | N10 | H16 | 162.2° | 176.0° |
| H15 | C09 | N10 | H16 | 42.8° | 64.0° |
| H21 | C22 | C23 | H22 | 0.7° | 0.1° |






