1N0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O6 | C5 | doub | 1.21Å | 1.39Å | |
| C5 | C1 | sing | 1.51Å | 1.40Å | |
| C5 | N4 | sing | 1.34Å | 1.35Å | |
| C1 | C2 | sing | 1.54Å | 1.40Å | |
| O20 | C15 | doub | 1.21Å | 1.40Å | |
| N4 | C8 | sing | 1.47Å | 1.45Å | |
| N4 | C3 | sing | 1.34Å | 1.33Å | |
| C2 | C3 | sing | 1.51Å | 1.42Å | |
| C8 | C9 | sing | 1.53Å | 1.50Å | |
| C15 | C16 | sing | 1.51Å | 1.40Å | |
| C15 | N14 | sing | 1.34Å | 1.35Å | |
| C10 | C9 | sing | 1.53Å | 1.54Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C13 | N14 | sing | 1.47Å | 1.47Å | |
| C13 | C12 | sing | 1.53Å | 1.50Å | |
| C16 | C17 | sing | 1.54Å | 1.41Å | |
| N14 | C18 | sing | 1.34Å | 1.35Å | |
| C3 | O7 | doub | 1.21Å | 1.36Å | |
| C18 | C17 | sing | 1.51Å | 1.40Å | |
| C18 | O19 | doub | 1.21Å | 1.38Å | |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| C16 | H1 | sing | 1.09Å | 1.10Å | |
| C17 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C2 | H19 | sing | 1.09Å | 1.10Å | |
| C1 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O6 | C5 | C1 | 126.9° | 125.4° |
| O6 | C5 | N4 | 126.1° | 125.4° |
| C1 | C5 | N4 | 107.0° | 109.2° |
| C5 | C1 | C2 | 107.5° | 103.6° |
| C5 | C1 | H16 | 110.0° | 110.6° |
| C5 | C1 | H20 | 110.0° | 110.6° |
| C5 | N4 | C8 | 124.8° | 122.7° |
| C5 | N4 | C3 | 111.6° | 114.4° |
| C1 | C2 | C3 | 106.2° | 103.6° |
| C1 | C2 | H15 | 110.3° | 110.6° |
| C2 | C1 | H16 | 110.0° | 111.0° |
| C1 | C2 | H19 | 110.3° | 110.8° |
| C2 | C1 | H20 | 110.0° | 110.3° |
| O20 | C15 | C16 | 126.0° | 125.4° |
| O20 | C15 | N14 | 125.8° | 125.4° |
| C8 | N4 | C3 | 123.6° | 122.8° |
| N4 | C8 | C9 | 114.6° | 109.5° |
| N4 | C8 | H13 | 108.2° | 109.4° |
| N4 | C8 | H14 | 108.2° | 109.5° |
| N4 | C3 | C2 | 107.8° | 109.2° |
| N4 | C3 | O7 | 125.1° | 125.3° |
| C2 | C3 | O7 | 127.1° | 125.5° |
| C3 | C2 | H15 | 110.3° | 110.6° |
| C3 | C2 | H19 | 110.3° | 110.6° |
| C8 | C9 | C10 | 114.5° | 109.4° |
| C8 | C9 | H11 | 108.2° | 109.5° |
| C8 | C9 | H12 | 108.2° | 109.5° |
| C9 | C8 | H13 | 108.2° | 109.5° |
| C9 | C8 | H14 | 108.2° | 109.5° |
| C16 | C15 | N14 | 108.2° | 109.2° |
| C15 | C16 | C17 | 106.6° | 103.6° |
| C15 | C16 | H1 | 110.2° | 110.6° |
| C15 | C16 | H17 | 110.2° | 110.6° |
| C15 | N14 | C13 | 124.8° | 122.7° |
| C15 | N14 | C18 | 110.5° | 114.5° |
| C9 | C10 | C11 | 115.5° | 109.4° |
| C9 | C10 | H9 | 107.9° | 109.5° |
| C9 | C10 | H10 | 107.9° | 109.5° |
| C10 | C9 | H11 | 108.2° | 109.5° |
| C10 | C9 | H12 | 108.2° | 109.5° |
| C10 | C11 | C12 | 114.9° | 109.5° |
| C10 | C11 | H7 | 108.1° | 109.5° |
| C10 | C11 | H8 | 108.1° | 109.5° |
| C11 | C10 | H9 | 107.9° | 109.5° |
| C11 | C10 | H10 | 108.0° | 109.5° |
| N14 | C13 | C12 | 112.7° | 109.5° |
| C13 | N14 | C18 | 124.7° | 122.8° |
| N14 | C13 | H3 | 108.7° | 109.4° |
| N14 | C13 | H4 | 108.7° | 109.5° |
| C13 | C12 | C11 | 116.5° | 109.5° |
| C12 | C13 | H3 | 108.7° | 109.5° |
| C12 | C13 | H4 | 108.7° | 109.5° |
| C13 | C12 | H5 | 107.7° | 109.5° |
| C13 | C12 | H6 | 107.7° | 109.5° |
| C16 | C17 | C18 | 106.8° | 103.6° |
| C17 | C16 | H1 | 110.2° | 110.6° |
| C16 | C17 | H2 | 110.1° | 110.6° |
| C17 | C16 | H17 | 110.2° | 110.6° |
| C16 | C17 | H18 | 110.1° | 110.6° |
| N14 | C18 | C17 | 107.9° | 109.2° |
| N14 | C18 | O19 | 125.3° | 125.4° |
| C17 | C18 | O19 | 126.8° | 125.4° |
| C18 | C17 | H2 | 110.1° | 110.6° |
| C18 | C17 | H18 | 110.1° | 110.7° |
| C11 | C12 | H5 | 107.7° | 109.5° |
| C11 | C12 | H6 | 107.7° | 109.5° |
| C12 | C11 | H7 | 108.1° | 109.5° |
| C12 | C11 | H8 | 108.1° | 109.5° |
| H1 | C16 | H17 | 109.5° | 110.7° |
| H2 | C17 | H18 | 109.5° | 110.5° |
| H3 | C13 | H4 | 109.4° | 109.4° |
| H5 | C12 | H6 | 109.4° | 109.5° |
| H7 | C11 | H8 | 109.5° | 109.5° |
| H9 | C10 | H10 | 109.5° | 109.5° |
| H11 | C9 | H12 | 109.4° | 109.5° |
| H13 | C8 | H14 | 109.5° | 109.5° |
| H15 | C2 | H19 | 109.4° | 110.5° |
| H16 | C1 | H20 | 109.5° | 110.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | C5 | C1 | N4 | 179.9° | 179.7° |
| O6 | C5 | C1 | C2 | 179.5° | 179.9° |
| O6 | C5 | N4 | C8 | 0.0° | 0.1° |
| O6 | C5 | N4 | C3 | 179.7° | 179.9° |
| O6 | C5 | C1 | H16 | 59.9° | 61.1° |
| O6 | C5 | C1 | H20 | 60.8° | 61.8° |
| C5 | C1 | C2 | H16 | 119.7° | 118.7° |
| C5 | C1 | C2 | H20 | 119.7° | 118.4° |
| C1 | C5 | N4 | C8 | 180.0° | 179.8° |
| C1 | C5 | N4 | C3 | 0.3° | 0.4° |
| C5 | C1 | C2 | C3 | 0.4° | 0.2° |
| C5 | C1 | C2 | H15 | 119.1° | 118.7° |
| C5 | C1 | H16 | H20 | 120.9° | 122.9° |
| C5 | C1 | C2 | H19 | 119.9° | 118.4° |
| N4 | C5 | C1 | C2 | 0.4° | 0.3° |
| C5 | N4 | C8 | C3 | 179.7° | 179.8° |
| C5 | N4 | C3 | C2 | 0.0° | 0.2° |
| C5 | N4 | C8 | C9 | 76.4° | 90.3° |
| C5 | N4 | C3 | O7 | 179.8° | 179.7° |
| C5 | N4 | C8 | H13 | 162.9° | 149.8° |
| C5 | N4 | C8 | H14 | 44.3° | 29.8° |
| N4 | C5 | C1 | H16 | 120.1° | 118.6° |
| N4 | C5 | C1 | H20 | 119.3° | 118.5° |
| C1 | C2 | C3 | N4 | 0.2° | 0.0° |
| C1 | C2 | C3 | H15 | 119.5° | 118.5° |
| C1 | C2 | C3 | H19 | 119.5° | 118.7° |
| C1 | C2 | C3 | O7 | 179.5° | 180.0° |
| C1 | C2 | H15 | H19 | 121.5° | 123.0° |
| C2 | C1 | H16 | H20 | 120.9° | 122.8° |
| O20 | C15 | C16 | N14 | 179.6° | 179.8° |
| O20 | C15 | N14 | C13 | 1.4° | 0.0° |
| O20 | C15 | C16 | C17 | 180.0° | 180.0° |
| O20 | C15 | N14 | C18 | 179.8° | 179.8° |
| O20 | C15 | C16 | H1 | 60.4° | 61.5° |
| O20 | C15 | C16 | H17 | 60.5° | 61.5° |
| C8 | N4 | C3 | C2 | 179.7° | 180.0° |
| N4 | C8 | C9 | H13 | 120.8° | 119.9° |
| N4 | C8 | C9 | H14 | 120.7° | 120.0° |
| N4 | C8 | C9 | C10 | 155.6° | 180.0° |
| C8 | N4 | C3 | O7 | 0.5° | 0.1° |
| N4 | C8 | C9 | H11 | 34.8° | 60.1° |
| N4 | C8 | C9 | H12 | 83.6° | 60.0° |
| N4 | C8 | H13 | H14 | 117.7° | 120.0° |
| N4 | C3 | C2 | O7 | 179.7° | 179.9° |
| C3 | N4 | C8 | C9 | 103.3° | 89.9° |
| C3 | N4 | C8 | H13 | 17.5° | 30.0° |
| C3 | N4 | C8 | H14 | 136.0° | 150.0° |
| N4 | C3 | C2 | H15 | 119.3° | 118.6° |
| N4 | C3 | C2 | H19 | 119.7° | 118.7° |
| C3 | C2 | H15 | H19 | 121.5° | 122.8° |
| C3 | C2 | C1 | H16 | 120.0° | 118.4° |
| C3 | C2 | C1 | H20 | 119.3° | 118.6° |
| C8 | C9 | C10 | H11 | 120.8° | 120.0° |
| C8 | C9 | C10 | H12 | 120.7° | 120.0° |
| C8 | C9 | C10 | C11 | 113.2° | 180.0° |
| C8 | C9 | C10 | H9 | 7.6° | 60.0° |
| C8 | C9 | C10 | H10 | 125.9° | 60.0° |
| C8 | C9 | H11 | H12 | 117.7° | 120.0° |
| C9 | C8 | H13 | H14 | 117.7° | 120.0° |
| C16 | C15 | N14 | C13 | 179.0° | 179.8° |
| C15 | C16 | C17 | H1 | 119.5° | 118.5° |
| C15 | C16 | C17 | H17 | 119.5° | 118.5° |
| C16 | C15 | N14 | C18 | 0.7° | 0.5° |
| C15 | C16 | C17 | C18 | 0.0° | 0.0° |
| C15 | C16 | H1 | H17 | 121.3° | 122.9° |
| C15 | C16 | C17 | H2 | 119.6° | 118.5° |
| C15 | C16 | C17 | H18 | 119.5° | 118.7° |
| C15 | N14 | C13 | C18 | 178.1° | 179.7° |
| C15 | N14 | C13 | C12 | 77.0° | 90.0° |
| N14 | C15 | C16 | C17 | 0.4° | 0.2° |
| C15 | N14 | C18 | C17 | 0.6° | 0.5° |
| C15 | N14 | C18 | O19 | 179.8° | 179.9° |
| N14 | C15 | C16 | H1 | 119.1° | 118.7° |
| C15 | N14 | C13 | H3 | 43.5° | 150.0° |
| C15 | N14 | C13 | H4 | 162.5° | 30.0° |
| N14 | C15 | C16 | H17 | 120.0° | 118.3° |
| C9 | C10 | C11 | H9 | 120.8° | 120.0° |
| C9 | C10 | C11 | H10 | 120.9° | 119.9° |
| C9 | C10 | C11 | C12 | 140.5° | 180.0° |
| C9 | C10 | C11 | H7 | 19.6° | 60.0° |
| C9 | C10 | C11 | H8 | 98.8° | 60.0° |
| C9 | C10 | H9 | H10 | 117.3° | 120.0° |
| C10 | C9 | H11 | H12 | 117.7° | 120.0° |
| C10 | C9 | C8 | H13 | 83.6° | 60.0° |
| C10 | C9 | C8 | H14 | 34.9° | 60.0° |
| C10 | C11 | C12 | C13 | 62.4° | 180.0° |
| C10 | C11 | C12 | H7 | 120.8° | 120.0° |
| C10 | C11 | C12 | H8 | 120.8° | 120.0° |
| C10 | C11 | C12 | H5 | 176.5° | 60.0° |
| C10 | C11 | C12 | H6 | 58.6° | 60.0° |
| C10 | C11 | H7 | H8 | 117.5° | 120.0° |
| C11 | C10 | H9 | H10 | 117.3° | 120.0° |
| C11 | C10 | C9 | H11 | 126.0° | 60.0° |
| C11 | C10 | C9 | H12 | 7.5° | 60.0° |
| N14 | C13 | C12 | H3 | 120.5° | 120.0° |
| N14 | C13 | C12 | H4 | 120.5° | 120.0° |
| C13 | N14 | C18 | C17 | 179.0° | 179.8° |
| C13 | N14 | C18 | O19 | 1.4° | 0.1° |
| N14 | C13 | C12 | C11 | 165.8° | 180.0° |
| N14 | C13 | H3 | H4 | 118.5° | 120.0° |
| N14 | C13 | C12 | H5 | 44.7° | 60.1° |
| N14 | C13 | C12 | H6 | 73.2° | 60.0° |
| C12 | C13 | N14 | C18 | 101.1° | 89.7° |
| C13 | C12 | C11 | H5 | 121.0° | 120.0° |
| C13 | C12 | C11 | H6 | 121.0° | 120.0° |
| C12 | C13 | H3 | H4 | 118.5° | 120.0° |
| C13 | C12 | H5 | H6 | 116.8° | 120.0° |
| C13 | C12 | C11 | H7 | 176.8° | 60.0° |
| C13 | C12 | C11 | H8 | 58.3° | 60.0° |
| C16 | C17 | C18 | N14 | 0.4° | 0.3° |
| C16 | C17 | C18 | H2 | 119.6° | 118.5° |
| C16 | C17 | C18 | H18 | 119.6° | 118.6° |
| C16 | C17 | C18 | O19 | 180.0° | 179.9° |
| C17 | C16 | H1 | H17 | 121.3° | 122.9° |
| C16 | C17 | H2 | H18 | 121.2° | 122.9° |
| N14 | C18 | C17 | O19 | 179.6° | 179.7° |
| N14 | C18 | C17 | H2 | 119.2° | 118.8° |
| C18 | N14 | C13 | H3 | 138.4° | 30.3° |
| C18 | N14 | C13 | H4 | 19.4° | 150.2° |
| N14 | C18 | C17 | H18 | 119.9° | 118.4° |
| O7 | C3 | C2 | H15 | 61.0° | 61.5° |
| O7 | C3 | C2 | H19 | 60.0° | 61.3° |
| C18 | C17 | C16 | H1 | 119.5° | 118.5° |
| C18 | C17 | H2 | H18 | 121.2° | 123.0° |
| C18 | C17 | C16 | H17 | 119.6° | 118.5° |
| O19 | C18 | C17 | H2 | 60.4° | 61.5° |
| O19 | C18 | C17 | H18 | 60.5° | 61.3° |
| C11 | C12 | C13 | H3 | 73.7° | 60.0° |
| C11 | C12 | C13 | H4 | 45.3° | 60.0° |
| C11 | C12 | H5 | H6 | 116.8° | 120.0° |
| C12 | C11 | H7 | H8 | 117.5° | 120.0° |
| C12 | C11 | C10 | H9 | 98.7° | 60.0° |
| C12 | C11 | C10 | H10 | 19.6° | 60.1° |
| H1 | C16 | C17 | H2 | 0.1° | 0.0° |
| H1 | C16 | C17 | H18 | 120.9° | 122.8° |
| H2 | C17 | C16 | H17 | 120.9° | 123.0° |
| H3 | C13 | C12 | H5 | 165.2° | 180.0° |
| H3 | C13 | C12 | H6 | 47.3° | 60.0° |
| H4 | C13 | C12 | H5 | 75.8° | 60.0° |
| H4 | C13 | C12 | H6 | 166.3° | 180.0° |
| H5 | C12 | C11 | H7 | 55.7° | 180.0° |
| H5 | C12 | C11 | H8 | 62.7° | 60.0° |
| H6 | C12 | C11 | H7 | 62.2° | 60.0° |
| H6 | C12 | C11 | H8 | 179.4° | NaN° |
| H7 | C11 | C10 | H9 | 140.5° | 180.0° |
| H7 | C11 | C10 | H10 | 101.2° | 59.9° |
| H8 | C11 | C10 | H9 | 22.1° | 60.0° |
| H8 | C11 | C10 | H10 | 140.4° | 180.0° |
| H9 | C10 | C9 | H11 | 113.2° | 180.0° |
| H9 | C10 | C9 | H12 | 128.4° | 59.9° |
| H10 | C10 | C9 | H11 | 5.1° | 59.9° |
| H10 | C10 | C9 | H12 | 113.4° | 180.0° |
| H11 | C9 | C8 | H13 | 155.6° | 180.0° |
| H11 | C9 | C8 | H14 | 85.9° | 60.0° |
| H12 | C9 | C8 | H13 | 37.1° | 59.9° |
| H12 | C9 | C8 | H14 | 155.6° | 180.0° |
| H15 | C2 | C1 | H16 | 0.5° | 0.0° |
| H15 | C2 | C1 | H20 | 121.2° | 122.9° |
| H16 | C1 | C2 | H19 | 120.5° | 123.0° |
| H17 | C16 | C17 | H18 | 0.0° | 0.1° |
| H19 | C2 | C1 | H20 | 0.2° | 0.0° |
