1N3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.40Å | 1.38Å | Aromatic |
| C8 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| N10 | C11 | sing | 1.38Å | 1.33Å | Aromatic |
| N10 | C9 | sing | 1.37Å | 1.39Å | Aromatic |
| N17 | C11 | doub | 1.33Å | 1.30Å | Aromatic |
| N17 | C16 | sing | 1.32Å | 1.32Å | Aromatic |
| C6 | C9 | sing | 1.48Å | 1.49Å | |
| C6 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.50Å | Aromatic |
| O2 | C3 | sing | 1.36Å | 1.40Å | |
| O2 | C1 | sing | 1.43Å | 1.44Å | |
| C3 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C9 | N13 | doub | 1.31Å | 1.31Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| N13 | C12 | sing | 1.35Å | 1.30Å | Aromatic |
| C12 | C14 | doub | 1.41Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | BR1 | sing | 1.89Å | 1.89Å | |
| C14 | N19 | sing | 1.39Å | 1.42Å | |
| N19 | C20 | sing | 1.47Å | 1.46Å | |
| C20 | C21 | sing | 1.53Å | 1.52Å | |
| C21 | C22 | sing | 1.53Å | 1.51Å | |
| O25 | C24 | doub | 1.21Å | 1.23Å | |
| C27 | C26 | sing | 1.53Å | 1.51Å | |
| C27 | C28 | sing | 1.53Å | 1.48Å | |
| C22 | N23 | sing | 1.47Å | 1.44Å | |
| C24 | N23 | sing | 1.35Å | 1.38Å | |
| C24 | C26 | sing | 1.51Å | 1.49Å | |
| C26 | C28 | sing | 1.53Å | 1.51Å | |
| C26 | C29 | sing | 1.53Å | 1.50Å | |
| C29 | N30 | sing | 1.47Å | 1.48Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| N10 | H8 | sing | 0.97Å | 1.00Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| N19 | H11 | sing | 1.01Å | 1.00Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H14 | sing | 1.09Å | 1.10Å | |
| C21 | H15 | sing | 1.09Å | 1.10Å | |
| C22 | H16 | sing | 1.09Å | 1.10Å | |
| C22 | H17 | sing | 1.09Å | 1.10Å | |
| N23 | H18 | sing | 0.97Å | 1.00Å | |
| C27 | H19 | sing | 1.09Å | 1.10Å | |
| C27 | H20 | sing | 1.09Å | 1.10Å | |
| C28 | H21 | sing | 1.09Å | 1.10Å | |
| C28 | H22 | sing | 1.09Å | 1.10Å | |
| C29 | H23 | sing | 1.09Å | 1.10Å | |
| C29 | H24 | sing | 1.09Å | 1.10Å | |
| N30 | H25 | sing | 1.01Å | 1.00Å | |
| N30 | H26 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C7 | C6 | 118.7° | 119.9° |
| C7 | C8 | C3 | 121.0° | 120.1° |
| C8 | C7 | H6 | 120.7° | 120.1° |
| C7 | C8 | H7 | 119.5° | 119.9° |
| C7 | C6 | C9 | 123.0° | 120.1° |
| C7 | C6 | C5 | 120.3° | 119.8° |
| C6 | C7 | H6 | 120.6° | 120.0° |
| C8 | C3 | O2 | 118.4° | 119.9° |
| C8 | C3 | C4 | 120.0° | 120.2° |
| C3 | C8 | H7 | 119.5° | 120.0° |
| C11 | N10 | C9 | 104.4° | 107.3° |
| N10 | C11 | N17 | 132.8° | 133.5° |
| N10 | C11 | C12 | 105.9° | 106.1° |
| C11 | N10 | H8 | 127.8° | 126.3° |
| N10 | C9 | C6 | 123.6° | 125.2° |
| N10 | C9 | N13 | 114.5° | 109.7° |
| C9 | N10 | H8 | 127.8° | 126.3° |
| C11 | N17 | C16 | 119.3° | 121.7° |
| N17 | C11 | C12 | 121.2° | 120.4° |
| N17 | C16 | C15 | 122.1° | 121.5° |
| N17 | C16 | H10 | 119.0° | 119.3° |
| C9 | C6 | C5 | 116.6° | 120.1° |
| C6 | C9 | N13 | 121.7° | 125.2° |
| C6 | C5 | C4 | 120.9° | 119.9° |
| C6 | C5 | H5 | 119.5° | 120.0° |
| C11 | C12 | N13 | 108.3° | 107.4° |
| C11 | C12 | C14 | 119.4° | 118.9° |
| C3 | O2 | C1 | 112.3° | 117.0° |
| O2 | C3 | C4 | 121.5° | 120.0° |
| O2 | C1 | H1 | 109.5° | 109.5° |
| O2 | C1 | H2 | 109.5° | 109.5° |
| O2 | C1 | H3 | 109.5° | 109.5° |
| C3 | C4 | C5 | 119.0° | 120.1° |
| C3 | C4 | H4 | 120.5° | 120.0° |
| C9 | N13 | C12 | 106.8° | 109.5° |
| C16 | C15 | C14 | 123.9° | 119.4° |
| C16 | C15 | BR1 | 115.2° | 120.3° |
| C15 | C16 | H10 | 118.9° | 119.3° |
| N13 | C12 | C14 | 132.3° | 133.7° |
| C12 | C14 | C15 | 114.1° | 118.1° |
| C12 | C14 | N19 | 128.6° | 121.0° |
| C5 | C4 | H4 | 120.5° | 119.9° |
| C4 | C5 | H5 | 119.5° | 120.1° |
| C14 | C15 | BR1 | 120.9° | 120.3° |
| C15 | C14 | N19 | 117.2° | 120.9° |
| C14 | N19 | C20 | 117.9° | 111.0° |
| C14 | N19 | H11 | 107.4° | 111.0° |
| N19 | C20 | C21 | 109.3° | 109.5° |
| C20 | N19 | H11 | 107.3° | 111.0° |
| N19 | C20 | H12 | 109.5° | 109.5° |
| N19 | C20 | H13 | 109.5° | 109.4° |
| C20 | C21 | C22 | 112.5° | 109.5° |
| C21 | C20 | H12 | 109.5° | 109.4° |
| C21 | C20 | H13 | 109.5° | 109.5° |
| C20 | C21 | H14 | 108.7° | 109.5° |
| C20 | C21 | H15 | 108.7° | 109.5° |
| C21 | C22 | N23 | 110.6° | 109.5° |
| C22 | C21 | H14 | 108.7° | 109.5° |
| C22 | C21 | H15 | 108.7° | 109.4° |
| C21 | C22 | H16 | 109.2° | 109.5° |
| C21 | C22 | H17 | 109.2° | 109.5° |
| O25 | C24 | N23 | 123.6° | 120.0° |
| O25 | C24 | C26 | 119.8° | 120.0° |
| C26 | C27 | C28 | 60.6° | 60.0° |
| C27 | C26 | C24 | 116.0° | 117.5° |
| C27 | C26 | C28 | 58.9° | 60.0° |
| C27 | C26 | C29 | 114.6° | 117.5° |
| C26 | C27 | H19 | 119.9° | 117.6° |
| C26 | C27 | H20 | 119.9° | 117.5° |
| C27 | C28 | C26 | 60.4° | 60.0° |
| C28 | C27 | H19 | 119.9° | 117.5° |
| C28 | C27 | H20 | 119.9° | 117.5° |
| C27 | C28 | H21 | 119.9° | 117.5° |
| C27 | C28 | H22 | 119.9° | 117.5° |
| C22 | N23 | C24 | 121.4° | 120.0° |
| N23 | C22 | H16 | 109.2° | 109.4° |
| N23 | C22 | H17 | 109.2° | 109.4° |
| C22 | N23 | H18 | 119.3° | 119.9° |
| N23 | C24 | C26 | 116.6° | 120.0° |
| C24 | N23 | H18 | 119.3° | 120.0° |
| C24 | C26 | C28 | 116.6° | 117.5° |
| C24 | C26 | C29 | 122.0° | 115.6° |
| C28 | C26 | C29 | 112.5° | 117.5° |
| C26 | C28 | H21 | 119.9° | 117.5° |
| C26 | C28 | H22 | 119.9° | 117.5° |
| C26 | C29 | N30 | 115.5° | 109.5° |
| C26 | C29 | H23 | 108.0° | 109.5° |
| C26 | C29 | H24 | 108.0° | 109.5° |
| N30 | C29 | H23 | 108.0° | 109.5° |
| N30 | C29 | H24 | 108.0° | 109.5° |
| C29 | N30 | H25 | 109.5° | 111.0° |
| C29 | N30 | H26 | 109.4° | 111.0° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H12 | C20 | H13 | 109.5° | 109.5° |
| H14 | C21 | H15 | 109.5° | 109.4° |
| H16 | C22 | H17 | 109.5° | 109.4° |
| H19 | C27 | H20 | 109.5° | 115.6° |
| H21 | C28 | H22 | 109.5° | 115.5° |
| H23 | C29 | H24 | 109.4° | 109.4° |
| H25 | N30 | H26 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C7 | C6 | H6 | 180.0° | 179.6° |
| C7 | C8 | C3 | H7 | 180.0° | 179.5° |
| C8 | C7 | C6 | C9 | 176.9° | 179.8° |
| C8 | C7 | C6 | C5 | 0.5° | 0.2° |
| C7 | C8 | C3 | O2 | 179.4° | 179.8° |
| C7 | C8 | C3 | C4 | 0.9° | 0.5° |
| C6 | C7 | C8 | C3 | 0.7° | 0.4° |
| C7 | C6 | C9 | N10 | 27.2° | 0.3° |
| C7 | C6 | C9 | C5 | 176.5° | 180.0° |
| C7 | C6 | C9 | N13 | 157.9° | 180.0° |
| C7 | C6 | C5 | C4 | 0.5° | 0.0° |
| C7 | C6 | C5 | H5 | 179.5° | 180.0° |
| C6 | C7 | C8 | H7 | 179.3° | 180.0° |
| C8 | C3 | O2 | C4 | 179.7° | 179.8° |
| C8 | C3 | O2 | C1 | 167.3° | 0.3° |
| C8 | C3 | C4 | C5 | 0.8° | 0.2° |
| C8 | C3 | C4 | H4 | 179.2° | 179.7° |
| C3 | C8 | C7 | H6 | 179.2° | 180.0° |
| C11 | N10 | C9 | H8 | 180.0° | 180.0° |
| N10 | C11 | N17 | C12 | 179.9° | 180.0° |
| N10 | C11 | N17 | C16 | 180.0° | 180.0° |
| C11 | N10 | C9 | C6 | 173.7° | 180.0° |
| C11 | N10 | C9 | N13 | 1.5° | 0.2° |
| N10 | C11 | C12 | N13 | 1.3° | 0.2° |
| N10 | C11 | C12 | C14 | 179.4° | 180.0° |
| C9 | N10 | C11 | N17 | 178.5° | 180.0° |
| N10 | C9 | C6 | N13 | 174.8° | 179.7° |
| N10 | C9 | C6 | C5 | 149.3° | 179.7° |
| C9 | N10 | C11 | C12 | 1.5° | 0.0° |
| N10 | C9 | N13 | C12 | 0.6° | 0.4° |
| C11 | N17 | C16 | C15 | 0.1° | 0.0° |
| N17 | C11 | C12 | N13 | 178.8° | 179.8° |
| N17 | C11 | C12 | C14 | 0.7° | 0.0° |
| N17 | C11 | N10 | H8 | 1.5° | 0.0° |
| C11 | N17 | C16 | H10 | 179.9° | 179.9° |
| C16 | N17 | C11 | C12 | 0.0° | 0.0° |
| N17 | C16 | C15 | H10 | 180.0° | 179.9° |
| N17 | C16 | C15 | C14 | 0.4° | 0.0° |
| N17 | C16 | C15 | BR1 | 179.9° | 180.0° |
| C6 | C9 | N13 | C12 | 174.6° | 179.9° |
| C9 | C6 | C5 | C4 | 177.1° | 180.0° |
| C9 | C6 | C5 | H5 | 2.9° | 0.0° |
| C9 | C6 | C7 | H6 | 3.0° | 0.2° |
| C6 | C9 | N10 | H8 | 6.3° | 0.0° |
| C6 | C5 | C4 | C3 | 0.6° | 0.0° |
| C5 | C6 | C9 | N13 | 25.5° | 0.0° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C6 | C5 | C4 | H4 | 179.4° | 180.0° |
| C5 | C6 | C7 | H6 | 179.4° | 179.7° |
| C11 | C12 | N13 | C9 | 0.4° | 0.4° |
| C11 | C12 | N13 | C14 | 177.7° | 179.7° |
| C11 | C12 | C14 | C15 | 1.1° | 0.0° |
| C11 | C12 | C14 | N19 | 179.8° | 180.0° |
| C12 | C11 | N10 | H8 | 178.4° | 180.0° |
| O2 | C3 | C4 | C5 | 179.5° | 180.0° |
| C3 | O2 | C1 | H1 | 180.0° | 180.0° |
| C3 | O2 | C1 | H2 | 60.0° | 60.0° |
| C3 | O2 | C1 | H3 | 60.0° | 60.0° |
| O2 | C3 | C4 | H4 | 0.5° | 0.0° |
| O2 | C3 | C8 | H7 | 0.6° | 0.2° |
| C1 | O2 | C3 | C4 | 12.4° | 180.0° |
| O2 | C1 | H1 | H2 | 120.0° | 120.0° |
| O2 | C1 | H1 | H3 | 120.0° | 120.0° |
| O2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | H5 | 179.4° | 180.0° |
| C4 | C3 | C8 | H7 | 179.2° | 180.0° |
| C9 | N13 | C12 | C14 | 178.1° | 179.9° |
| N13 | C9 | N10 | H8 | 178.5° | 179.8° |
| C16 | C15 | C14 | C12 | 1.0° | 0.0° |
| C16 | C15 | C14 | BR1 | 179.6° | 180.0° |
| C16 | C15 | C14 | N19 | 179.8° | 180.0° |
| N13 | C12 | C14 | C15 | 178.6° | 179.7° |
| N13 | C12 | C14 | N19 | 2.3° | 0.3° |
| C12 | C14 | C15 | N19 | 179.2° | 180.0° |
| C12 | C14 | C15 | BR1 | 179.4° | 180.0° |
| C12 | C14 | N19 | C20 | 7.4° | 93.8° |
| C12 | C14 | N19 | H11 | 128.6° | 30.1° |
| C15 | C14 | N19 | C20 | 173.5° | 86.2° |
| C14 | C15 | C16 | H10 | 179.6° | 179.9° |
| C15 | C14 | N19 | H11 | 52.3° | 149.9° |
| BR1 | C15 | C14 | N19 | 0.1° | 0.0° |
| BR1 | C15 | C16 | H10 | 0.1° | 0.0° |
| C14 | N19 | C20 | H11 | 121.2° | 124.0° |
| C14 | N19 | C20 | C21 | 80.5° | 174.9° |
| C14 | N19 | C20 | H12 | 159.5° | 54.9° |
| C14 | N19 | C20 | H13 | 39.4° | 65.1° |
| N19 | C20 | C21 | H12 | 120.0° | 120.0° |
| N19 | C20 | C21 | H13 | 120.0° | 120.0° |
| N19 | C20 | C21 | C22 | 53.6° | 180.0° |
| N19 | C20 | H12 | H13 | 120.1° | 120.0° |
| N19 | C20 | C21 | H14 | 174.1° | 60.0° |
| N19 | C20 | C21 | H15 | 66.8° | 60.0° |
| C20 | C21 | C22 | H14 | 120.5° | 120.1° |
| C20 | C21 | C22 | H15 | 120.4° | 120.0° |
| C20 | C21 | C22 | N23 | 68.7° | 180.0° |
| C21 | C20 | N19 | H11 | 40.7° | 61.1° |
| C21 | C20 | H12 | H13 | 120.1° | 120.0° |
| C20 | C21 | H14 | H15 | 118.6° | 120.0° |
| C20 | C21 | C22 | H16 | 171.1° | 60.0° |
| C20 | C21 | C22 | H17 | 51.4° | 60.0° |
| C21 | C22 | N23 | H16 | 120.2° | 120.1° |
| C21 | C22 | N23 | H17 | 120.2° | 120.0° |
| C21 | C22 | N23 | C24 | 101.0° | 180.0° |
| C22 | C21 | C20 | H12 | 66.3° | 60.0° |
| C22 | C21 | C20 | H13 | 173.6° | 60.0° |
| C22 | C21 | H14 | H15 | 118.6° | 119.9° |
| C21 | C22 | H16 | H17 | 119.5° | 120.0° |
| C21 | C22 | N23 | H18 | 79.0° | 0.0° |
| O25 | C24 | C26 | C27 | 42.2° | 56.0° |
| O25 | C24 | N23 | C22 | 5.5° | 4.9° |
| O25 | C24 | N23 | C26 | 179.6° | 180.0° |
| O25 | C24 | C26 | C28 | 24.4° | 124.7° |
| O25 | C24 | C26 | C29 | 169.4° | 89.6° |
| O25 | C24 | N23 | H18 | 174.5° | 175.1° |
| C26 | C27 | C28 | H19 | 109.6° | 107.5° |
| C26 | C27 | C28 | H20 | 109.6° | 107.4° |
| C27 | C26 | C24 | N23 | 137.4° | 123.9° |
| C27 | C26 | C24 | C28 | 66.6° | 68.6° |
| C27 | C26 | C24 | C29 | 148.4° | 145.7° |
| C27 | C26 | C28 | C29 | 106.0° | 107.5° |
| C27 | C26 | C29 | N30 | 141.0° | 80.4° |
| C26 | C27 | H19 | H20 | 144.4° | 145.7° |
| C26 | C27 | C28 | H21 | 109.6° | 107.5° |
| C26 | C27 | C28 | H22 | 109.6° | 107.5° |
| C27 | C26 | C29 | H23 | 20.2° | 159.6° |
| C27 | C26 | C29 | H24 | 98.1° | 39.6° |
| C28 | C27 | H19 | H20 | 144.4° | 145.7° |
| C27 | C28 | H21 | H22 | 144.5° | 145.7° |
| C22 | N23 | C24 | H18 | 180.0° | 180.0° |
| C22 | N23 | C24 | C26 | 174.0° | 175.1° |
| N23 | C22 | C21 | H14 | 51.7° | 59.9° |
| N23 | C22 | C21 | H15 | 170.8° | 60.0° |
| N23 | C22 | H16 | H17 | 119.5° | 119.9° |
| N23 | C24 | C26 | C28 | 156.0° | 55.3° |
| N23 | C24 | C26 | C29 | 11.0° | 90.4° |
| C24 | N23 | C22 | H16 | 138.9° | 60.0° |
| C24 | N23 | C22 | H17 | 19.2° | 60.0° |
| C24 | C26 | C28 | C29 | 148.3° | 145.0° |
| C24 | C26 | C29 | N30 | 70.1° | 65.2° |
| C26 | C24 | N23 | H18 | 5.9° | 4.9° |
| C24 | C26 | C27 | H19 | 2.9° | 0.0° |
| C24 | C26 | C27 | H20 | 143.6° | 145.0° |
| C24 | C26 | C28 | H21 | 3.9° | 145.0° |
| C24 | C26 | C28 | H22 | 144.7° | 0.0° |
| C24 | C26 | C29 | H23 | 169.0° | 54.8° |
| C24 | C26 | C29 | H24 | 50.8° | 174.7° |
| C28 | C26 | C29 | N30 | 76.2° | 149.1° |
| C26 | C28 | H21 | H22 | 144.4° | 145.7° |
| C28 | C26 | C29 | H23 | 44.7° | 90.9° |
| C28 | C26 | C29 | H24 | 162.9° | 29.0° |
| C26 | C29 | N30 | H23 | 120.9° | 120.0° |
| C26 | C29 | N30 | H24 | 120.9° | 120.0° |
| C29 | C26 | C27 | H19 | 147.9° | 145.0° |
| C29 | C26 | C27 | H20 | 7.1° | 0.0° |
| C29 | C26 | C28 | H21 | 144.4° | 0.0° |
| C29 | C26 | C28 | H22 | 3.6° | 145.0° |
| C26 | C29 | H23 | H24 | 117.3° | 120.0° |
| C26 | C29 | N30 | H25 | 180.0° | 175.4° |
| C26 | C29 | N30 | H26 | 60.0° | 51.5° |
| N30 | C29 | H23 | H24 | 117.3° | 120.0° |
| C29 | N30 | H25 | H26 | 120.0° | 124.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C4 | C5 | H5 | 0.6° | 0.0° |
| H6 | C7 | C8 | H7 | 0.7° | 0.5° |
| H11 | N19 | C20 | H12 | 79.2° | 178.9° |
| H11 | N19 | C20 | H13 | 160.7° | 58.9° |
| H12 | C20 | C21 | H14 | 54.1° | 180.0° |
| H12 | C20 | C21 | H15 | 173.2° | 60.0° |
| H13 | C20 | C21 | H14 | 65.9° | 60.0° |
| H13 | C20 | C21 | H15 | 53.1° | 180.0° |
| H14 | C21 | C22 | H16 | 68.4° | 180.0° |
| H14 | C21 | C22 | H17 | 171.9° | 60.1° |
| H15 | C21 | C22 | H16 | 50.7° | 60.1° |
| H15 | C21 | C22 | H17 | 69.0° | 180.0° |
| H16 | C22 | N23 | H18 | 41.2° | 120.0° |
| H17 | C22 | N23 | H18 | 160.9° | 120.0° |
| H19 | C27 | C28 | H21 | 0.1° | 145.0° |
| H19 | C27 | C28 | H22 | 140.8° | 0.0° |
| H20 | C27 | C28 | H21 | 140.8° | 0.0° |
| H20 | C27 | C28 | H22 | 0.1° | 145.0° |
| H23 | C29 | N30 | H25 | 59.1° | 64.6° |
| H23 | C29 | N30 | H26 | 179.1° | 171.5° |
| H24 | C29 | N30 | H25 | 59.1° | 55.4° |
| H24 | C29 | N30 | H26 | 60.9° | 68.6° |
