A1A2P
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | N01 | sing | 1.47Å | 1.39Å | |
| C03 | C02 | sing | 1.53Å | 1.55Å | |
| C04 | C03 | sing | 1.53Å | 1.54Å | |
| C05 | C04 | sing | 1.53Å | 1.58Å | |
| N07 | C06 | sing | 1.47Å | 1.48Å | |
| C08 | N07 | sing | 1.38Å | 1.42Å | |
| N09 | C08 | doub | 1.32Å | 1.31Å | Aromatic |
| C10 | N09 | sing | 1.32Å | 1.32Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| C14 | N13 | sing | 1.39Å | 1.44Å | |
| N15 | C14 | doub | 1.30Å | 1.30Å | Aromatic |
| C16 | N15 | sing | 1.32Å | 1.30Å | Aromatic |
| C17 | C16 | doub | 1.33Å | 1.36Å | Aromatic |
| C19 | C18 | sing | 1.53Å | 1.51Å | |
| C20 | C19 | sing | 1.53Å | 1.55Å | |
| C18 | C17 | sing | 1.51Å | 1.52Å | |
| S21 | C17 | sing | 1.76Å | 1.68Å | Aromatic |
| N13 | C12 | sing | 1.39Å | 1.40Å | |
| N22 | C12 | doub | 1.33Å | 1.29Å | Aromatic |
| C06 | C05 | sing | 1.53Å | 1.57Å | |
| C23 | C05 | sing | 1.53Å | 1.58Å | |
| C24 | C23 | sing | 1.53Å | 1.60Å | |
| C02 | C24 | sing | 1.53Å | 1.56Å | |
| C08 | N22 | sing | 1.32Å | 1.30Å | Aromatic |
| C14 | S21 | sing | 1.71Å | 1.71Å | Aromatic |
| C18 | C20 | sing | 1.53Å | 1.54Å | |
| C18 | H1 | sing | 1.09Å | 1.10Å | |
| C23 | H2 | sing | 1.09Å | 1.10Å | |
| C23 | H3 | sing | 1.09Å | 1.10Å | |
| N01 | H4 | sing | 1.01Å | 1.00Å | |
| N01 | H5 | sing | 1.01Å | 1.00Å | |
| C02 | H7 | sing | 1.09Å | 1.10Å | |
| C03 | H8 | sing | 1.09Å | 1.10Å | |
| C03 | H9 | sing | 1.09Å | 1.10Å | |
| C04 | H10 | sing | 1.09Å | 1.10Å | |
| C04 | H11 | sing | 1.09Å | 1.10Å | |
| C05 | H12 | sing | 1.09Å | 1.10Å | |
| C06 | H13 | sing | 1.09Å | 1.10Å | |
| C06 | H14 | sing | 1.09Å | 1.10Å | |
| N07 | H15 | sing | 0.97Å | 1.00Å | |
| C10 | H16 | sing | 1.08Å | 1.08Å | |
| C11 | H17 | sing | 1.08Å | 1.08Å | |
| N13 | H18 | sing | 0.97Å | 1.00Å | |
| C16 | H19 | sing | 1.08Å | 1.08Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C20 | H22 | sing | 1.09Å | 1.10Å | |
| C20 | H23 | sing | 1.09Å | 1.10Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H25 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C02 | C03 | 100.0° | 109.5° |
| N01 | C02 | C24 | 109.7° | 109.5° |
| C02 | N01 | H4 | 109.5° | 111.0° |
| C02 | N01 | H5 | 109.5° | 111.0° |
| N01 | C02 | H7 | 112.7° | 109.5° |
| C02 | C03 | C04 | 106.7° | 109.4° |
| C03 | C02 | C24 | 113.7° | 109.5° |
| C03 | C02 | H7 | 110.2° | 109.4° |
| C02 | C03 | H8 | 110.1° | 109.5° |
| C02 | C03 | H9 | 110.2° | 109.4° |
| C03 | C04 | C05 | 108.8° | 109.5° |
| C04 | C03 | H8 | 110.1° | 109.5° |
| C04 | C03 | H9 | 110.1° | 109.5° |
| C03 | C04 | H10 | 109.7° | 109.5° |
| C03 | C04 | H11 | 109.6° | 109.5° |
| C04 | C05 | C06 | 112.6° | 109.5° |
| C04 | C05 | C23 | 107.0° | 109.5° |
| C05 | C04 | H10 | 109.6° | 109.4° |
| C05 | C04 | H11 | 109.6° | 109.4° |
| C04 | C05 | H12 | 109.1° | 109.5° |
| C06 | N07 | C08 | 124.9° | 120.0° |
| N07 | C06 | C05 | 106.0° | 109.5° |
| N07 | C06 | H13 | 110.3° | 109.4° |
| N07 | C06 | H14 | 110.3° | 109.4° |
| C06 | N07 | H15 | 105.5° | 120.0° |
| N07 | C08 | N09 | 115.9° | 119.2° |
| N07 | C08 | N22 | 120.7° | 119.2° |
| C08 | N07 | H15 | 105.5° | 120.0° |
| C08 | N09 | C10 | 121.2° | 121.0° |
| N09 | C08 | N22 | 122.6° | 121.6° |
| N09 | C10 | C11 | 118.4° | 119.3° |
| N09 | C10 | H16 | 120.8° | 120.4° |
| C10 | C11 | C12 | 116.0° | 118.4° |
| C11 | C10 | H16 | 120.8° | 120.3° |
| C10 | C11 | H17 | 122.0° | 120.8° |
| C11 | C12 | N13 | 116.1° | 120.5° |
| C11 | C12 | N22 | 122.3° | 119.1° |
| C12 | C11 | H17 | 122.0° | 120.8° |
| N13 | C14 | N15 | 118.4° | 125.0° |
| C14 | N13 | C12 | 120.6° | 120.0° |
| N13 | C14 | S21 | 129.9° | 125.0° |
| C14 | N13 | H18 | 119.7° | 120.0° |
| C14 | N15 | C16 | 110.6° | 116.9° |
| N15 | C14 | S21 | 111.6° | 110.1° |
| N15 | C16 | C17 | 120.4° | 114.6° |
| N15 | C16 | H19 | 119.8° | 122.7° |
| C16 | C17 | C18 | 131.0° | 125.9° |
| C16 | C17 | S21 | 104.9° | 108.1° |
| C17 | C16 | H19 | 119.8° | 122.7° |
| C18 | C19 | C20 | 60.5° | 60.0° |
| C19 | C18 | C17 | 132.7° | 117.5° |
| C19 | C18 | C20 | 61.0° | 60.0° |
| C19 | C18 | H1 | 110.8° | 117.5° |
| C18 | C19 | H20 | 119.9° | 117.4° |
| C18 | C19 | H21 | 119.9° | 117.5° |
| C19 | C20 | C18 | 58.4° | 60.0° |
| C20 | C19 | H20 | 119.9° | 117.5° |
| C20 | C19 | H21 | 119.9° | 117.6° |
| C19 | C20 | H22 | 120.2° | 117.5° |
| C19 | C20 | H23 | 120.2° | 117.5° |
| C18 | C17 | S21 | 123.8° | 126.0° |
| C17 | C18 | C20 | 121.4° | 117.5° |
| C17 | C18 | H1 | 110.7° | 115.5° |
| C17 | S21 | C14 | 92.4° | 90.4° |
| N13 | C12 | N22 | 121.6° | 120.5° |
| C12 | N13 | H18 | 119.7° | 120.0° |
| C12 | N22 | C08 | 119.1° | 120.6° |
| C06 | C05 | C23 | 109.7° | 109.5° |
| C06 | C05 | H12 | 109.2° | 109.5° |
| C05 | C06 | H13 | 110.3° | 109.5° |
| C05 | C06 | H14 | 110.3° | 109.5° |
| C05 | C23 | C24 | 106.6° | 109.5° |
| C05 | C23 | H2 | 110.2° | 109.4° |
| C05 | C23 | H3 | 110.2° | 109.5° |
| C23 | C05 | H12 | 109.1° | 109.5° |
| C23 | C24 | C02 | 89.0° | 109.4° |
| C24 | C23 | H2 | 110.2° | 109.5° |
| C24 | C23 | H3 | 110.2° | 109.5° |
| C23 | C24 | H24 | 114.3° | 109.4° |
| C23 | C24 | H25 | 114.3° | 109.4° |
| C24 | C02 | H7 | 110.2° | 109.5° |
| C02 | C24 | H24 | 114.3° | 109.5° |
| C02 | C24 | H25 | 114.4° | 109.5° |
| C20 | C18 | H1 | 110.4° | 117.5° |
| C18 | C20 | H22 | 120.3° | 117.5° |
| C18 | C20 | H23 | 120.2° | 117.5° |
| H2 | C23 | H3 | 109.5° | 109.5° |
| H4 | N01 | H5 | 109.5° | 111.0° |
| H8 | C03 | H9 | 109.5° | 109.5° |
| H10 | C04 | H11 | 109.5° | 109.5° |
| H13 | C06 | H14 | 109.5° | 109.5° |
| H20 | C19 | H21 | 109.5° | 115.5° |
| H22 | C20 | H23 | 109.5° | 115.5° |
| H24 | C24 | H25 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | C03 | C24 | 116.9° | 120.0° |
| N01 | C02 | C03 | H7 | 118.8° | 120.0° |
| N01 | C02 | C03 | C04 | 120.2° | 60.0° |
| N01 | C02 | C24 | C23 | 179.2° | 60.0° |
| N01 | C02 | C24 | H7 | 124.6° | 120.0° |
| C02 | N01 | H4 | H5 | 120.0° | 123.9° |
| N01 | C02 | C03 | H8 | 0.7° | 60.0° |
| N01 | C02 | C03 | H9 | 120.2° | 180.0° |
| N01 | C02 | C24 | H24 | 64.4° | 59.9° |
| N01 | C02 | C24 | H25 | 62.9° | 180.0° |
| C02 | C03 | C04 | H8 | 119.5° | 120.0° |
| C02 | C03 | C04 | H9 | 119.6° | 119.9° |
| C02 | C03 | C04 | C05 | 58.2° | 60.0° |
| C03 | C02 | C24 | C23 | 69.7° | 60.0° |
| C03 | C02 | C24 | H7 | 124.3° | 120.0° |
| C03 | C02 | N01 | H4 | 180.0° | 60.0° |
| C03 | C02 | N01 | H5 | 60.0° | 63.9° |
| C02 | C03 | H8 | H9 | 121.3° | 120.0° |
| C02 | C03 | C04 | H10 | 61.6° | 60.0° |
| C02 | C03 | C04 | H11 | 178.1° | 180.0° |
| C03 | C02 | C24 | H24 | 46.6° | 180.0° |
| C03 | C02 | C24 | H25 | 173.9° | 59.9° |
| C03 | C04 | C05 | H10 | 119.9° | 120.0° |
| C03 | C04 | C05 | H11 | 119.9° | 120.0° |
| C03 | C04 | C05 | C06 | 163.7° | 180.0° |
| C03 | C04 | C05 | C23 | 43.2° | 60.0° |
| C04 | C03 | C02 | C24 | 3.4° | 60.0° |
| C04 | C03 | C02 | H7 | 120.9° | 180.0° |
| C04 | C03 | H8 | H9 | 121.3° | 120.0° |
| C03 | C04 | H10 | H11 | 120.3° | 120.1° |
| C03 | C04 | C05 | H12 | 74.8° | 60.0° |
| C04 | C05 | C06 | N07 | 169.5° | 65.0° |
| C04 | C05 | C06 | C23 | 119.0° | 120.0° |
| C04 | C05 | C06 | H12 | 121.4° | 120.0° |
| C04 | C05 | C23 | H12 | 118.0° | 120.0° |
| C04 | C05 | C23 | C24 | 30.8° | 60.0° |
| C04 | C05 | C23 | H2 | 150.3° | 60.0° |
| C04 | C05 | C23 | H3 | 88.8° | 180.0° |
| C05 | C04 | C03 | H8 | 177.8° | 180.0° |
| C05 | C04 | C03 | H9 | 61.3° | 59.9° |
| C05 | C04 | H10 | H11 | 120.3° | 120.0° |
| C04 | C05 | C06 | H13 | 50.1° | 175.0° |
| C04 | C05 | C06 | H14 | 71.0° | 55.0° |
| C06 | N07 | C08 | H15 | 122.1° | 180.0° |
| C06 | N07 | C08 | N09 | 167.9° | 0.2° |
| N07 | C06 | C05 | H13 | 119.5° | 120.0° |
| N07 | C06 | C05 | H14 | 119.4° | 120.0° |
| N07 | C06 | C05 | C23 | 71.4° | 175.0° |
| C06 | N07 | C08 | N22 | 3.1° | 180.0° |
| N07 | C06 | C05 | H12 | 48.1° | 55.0° |
| N07 | C06 | H13 | H14 | 121.6° | 119.9° |
| N07 | C08 | N09 | N22 | 170.7° | 179.8° |
| N07 | C08 | N09 | C10 | 177.6° | 180.0° |
| N07 | C08 | N22 | C12 | 177.3° | 179.7° |
| C08 | N07 | C06 | C05 | 76.9° | 180.0° |
| C08 | N07 | C06 | H13 | 42.5° | 60.0° |
| C08 | N07 | C06 | H14 | 163.6° | 60.0° |
| C08 | N09 | C10 | C11 | 3.4° | 0.0° |
| N09 | C08 | N22 | C12 | 7.0° | 0.5° |
| N09 | C08 | N07 | H15 | 70.0° | 179.7° |
| C08 | N09 | C10 | H16 | 176.5° | 180.0° |
| N09 | C10 | C11 | H16 | 180.0° | 179.9° |
| N09 | C10 | C11 | C12 | 0.5° | 0.1° |
| C10 | N09 | C08 | N22 | 6.9° | 0.2° |
| N09 | C10 | C11 | H17 | 179.5° | 180.0° |
| C10 | C11 | C12 | H17 | 180.0° | 179.9° |
| C10 | C11 | C12 | N13 | 176.2° | 180.0° |
| C10 | C11 | C12 | N22 | 0.8° | 0.2° |
| C11 | C12 | N13 | C14 | 169.9° | 174.8° |
| C11 | C12 | N13 | N22 | 177.0° | 179.8° |
| C11 | C12 | N22 | C08 | 3.9° | 0.5° |
| C12 | C11 | C10 | H16 | 179.5° | 180.0° |
| C11 | C12 | N13 | H18 | 10.0° | 5.1° |
| N13 | C14 | N15 | S21 | 179.5° | 179.8° |
| N13 | C14 | N15 | C16 | 178.5° | 179.8° |
| N13 | C14 | S21 | C17 | 176.7° | 180.0° |
| C14 | N13 | C12 | H18 | 180.0° | 179.9° |
| C14 | N13 | C12 | N22 | 13.1° | 5.0° |
| C14 | N15 | C16 | C17 | 1.9° | 0.4° |
| N15 | C14 | S21 | C17 | 2.7° | 0.2° |
| N15 | C14 | N13 | C12 | 175.5° | 5.2° |
| N15 | C14 | N13 | H18 | 4.5° | 174.8° |
| C14 | N15 | C16 | H19 | 178.2° | 179.5° |
| N15 | C16 | C17 | H19 | 180.0° | 179.9° |
| N15 | C16 | C17 | C18 | 177.1° | 180.0° |
| N15 | C16 | C17 | S21 | 3.7° | 0.2° |
| C16 | N15 | C14 | S21 | 1.0° | 0.4° |
| C16 | C17 | C18 | C19 | 130.0° | 171.4° |
| C16 | C17 | C18 | S21 | 172.3° | 179.7° |
| C16 | C17 | S21 | C14 | 3.3° | 0.0° |
| C16 | C17 | C18 | C20 | 152.0° | 120.0° |
| C16 | C17 | C18 | H1 | 20.2° | 25.7° |
| C18 | C19 | C20 | H20 | 109.6° | 107.4° |
| C18 | C19 | C20 | H21 | 109.6° | 107.5° |
| C19 | C18 | C17 | C20 | 78.0° | 68.6° |
| C19 | C18 | C17 | H1 | 150.1° | 145.7° |
| C19 | C18 | C17 | S21 | 57.8° | 8.3° |
| C19 | C18 | C20 | H1 | 103.2° | 107.5° |
| C18 | C19 | H20 | H21 | 144.4° | 145.6° |
| C18 | C19 | C20 | H22 | 109.0° | 107.6° |
| C18 | C19 | C20 | H23 | 109.0° | 107.5° |
| C20 | C19 | H20 | H21 | 144.5° | 145.8° |
| C19 | C20 | H22 | H23 | 145.6° | 145.7° |
| C18 | C17 | S21 | C14 | 177.3° | 179.7° |
| C17 | C18 | C20 | H1 | 132.0° | 145.0° |
| C18 | C17 | C16 | H19 | 2.9° | 0.0° |
| C17 | C18 | C19 | H20 | 2.1° | 0.0° |
| C17 | C18 | C19 | H21 | 142.9° | 145.0° |
| C17 | C18 | C20 | H22 | 15.7° | 145.0° |
| C17 | C18 | C20 | H23 | 126.2° | 0.0° |
| S21 | C17 | C18 | C20 | 20.2° | 60.3° |
| S21 | C17 | C18 | H1 | 152.1° | 154.0° |
| S21 | C17 | C16 | H19 | 176.3° | 179.7° |
| N13 | C12 | N22 | C08 | 172.9° | 179.7° |
| C12 | N13 | C14 | S21 | 5.1° | 175.0° |
| N13 | C12 | C11 | H17 | 3.8° | 0.0° |
| N22 | C12 | C11 | H17 | 179.2° | 179.7° |
| N22 | C12 | N13 | H18 | 167.0° | 175.1° |
| C06 | C05 | C23 | H12 | 119.6° | 120.0° |
| C06 | C05 | C23 | C24 | 91.6° | NaN° |
| C06 | C05 | C23 | H2 | 27.9° | 60.0° |
| C06 | C05 | C23 | H3 | 148.8° | 60.0° |
| C06 | C05 | C04 | H10 | 43.8° | 60.0° |
| C06 | C05 | C04 | H11 | 76.4° | 60.0° |
| C05 | C06 | H13 | H14 | 121.6° | 120.1° |
| C05 | C06 | N07 | H15 | 45.2° | 0.0° |
| C05 | C23 | C24 | H2 | 119.5° | 120.0° |
| C05 | C23 | C24 | H3 | 119.5° | 120.0° |
| C05 | C23 | C24 | C02 | 84.4° | 60.0° |
| C05 | C23 | H2 | H3 | 121.3° | 120.0° |
| C23 | C05 | C04 | H10 | 76.8° | 60.0° |
| C23 | C05 | C04 | H11 | 163.1° | 180.0° |
| C23 | C05 | C06 | H13 | 169.1° | 55.0° |
| C23 | C05 | C06 | H14 | 48.0° | 65.0° |
| C05 | C23 | C24 | H24 | 31.9° | 180.0° |
| C05 | C23 | C24 | H25 | 159.2° | 60.0° |
| C23 | C24 | C02 | H24 | 116.3° | 119.9° |
| C23 | C24 | C02 | H25 | 116.3° | 120.0° |
| C24 | C23 | H2 | H3 | 121.3° | 120.0° |
| C23 | C24 | C02 | H7 | 54.6° | 180.0° |
| C24 | C23 | C05 | H12 | 148.8° | 60.0° |
| C23 | C24 | H24 | H25 | 129.7° | 120.0° |
| C02 | C24 | C23 | H2 | 156.0° | 60.0° |
| C02 | C24 | C23 | H3 | 35.1° | 180.0° |
| C24 | C02 | N01 | H4 | 60.1° | 180.0° |
| C24 | C02 | N01 | H5 | 179.8° | 56.1° |
| C24 | C02 | C03 | H8 | 116.2° | 179.9° |
| C24 | C02 | C03 | H9 | 123.0° | 59.9° |
| C02 | C24 | H24 | H25 | 129.8° | 120.1° |
| N22 | C08 | N07 | H15 | 119.0° | 0.1° |
| S21 | C14 | N13 | H18 | 174.9° | 4.9° |
| C18 | C20 | H22 | H23 | 145.6° | 145.7° |
| H1 | C18 | C19 | H20 | 148.0° | 145.0° |
| H1 | C18 | C19 | H21 | 7.2° | 0.1° |
| H1 | C18 | C20 | H22 | 147.8° | 0.0° |
| H1 | C18 | C20 | H23 | 5.9° | 145.0° |
| H2 | C23 | C05 | H12 | 91.7° | 180.0° |
| H2 | C23 | C24 | H24 | 87.6° | 60.0° |
| H2 | C23 | C24 | H25 | 39.7° | 180.0° |
| H3 | C23 | C05 | H12 | 29.2° | 60.0° |
| H3 | C23 | C24 | H24 | 151.5° | 60.0° |
| H3 | C23 | C24 | H25 | 81.3° | 60.0° |
| H4 | N01 | C02 | H7 | 63.0° | 60.0° |
| H5 | N01 | C02 | H7 | 57.0° | 176.1° |
| H7 | C02 | C03 | H8 | 119.5° | 60.0° |
| H7 | C02 | C03 | H9 | 1.4° | 60.0° |
| H7 | C02 | C24 | H24 | 170.9° | 60.1° |
| H7 | C02 | C24 | H25 | 61.7° | 60.0° |
| H8 | C03 | C04 | H10 | 57.9° | 60.0° |
| H8 | C03 | C04 | H11 | 62.3° | 60.0° |
| H9 | C03 | C04 | H10 | 178.8° | 179.9° |
| H9 | C03 | C04 | H11 | 58.5° | 60.0° |
| H10 | C04 | C05 | H12 | 165.3° | 180.0° |
| H11 | C04 | C05 | H12 | 45.1° | 60.0° |
| H12 | C05 | C06 | H13 | 71.4° | 65.0° |
| H12 | C05 | C06 | H14 | 167.5° | 174.9° |
| H13 | C06 | N07 | H15 | 164.7° | 120.0° |
| H14 | C06 | N07 | H15 | 74.2° | 120.0° |
| H16 | C10 | C11 | H17 | 0.5° | 0.1° |
| H20 | C19 | C20 | H22 | 0.6° | 145.0° |
| H20 | C19 | C20 | H23 | 141.3° | 0.1° |
| H21 | C19 | C20 | H22 | 141.4° | 0.1° |
| H21 | C19 | C20 | H23 | 0.6° | 145.0° |
