N1S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C2 | sing | 1.51Å | 1.53Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | C4 | doub | 1.31Å | 1.33Å | |
| C4 | C5 | sing | 1.51Å | 1.52Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| C7 | C9 | doub | 1.31Å | 1.32Å | |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| C9 | C10 | sing | 1.51Å | 1.53Å | |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| C13 | C12 | sing | 1.51Å | 1.52Å | |
| C12 | C14 | doub | 1.31Å | 1.31Å | |
| C14 | C15 | sing | 1.51Å | 1.52Å | |
| C15 | O1 | sing | 1.43Å | 1.39Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H21 | sing | 1.09Å | 1.10Å | |
| C1 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H33 | sing | 1.09Å | 1.10Å | |
| C3 | H23 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H25 | sing | 1.09Å | 1.10Å | |
| C5 | H15 | sing | 1.09Å | 1.10Å | |
| C6 | H16 | sing | 1.09Å | 1.10Å | |
| C6 | H26 | sing | 1.09Å | 1.10Å | |
| C8 | H28 | sing | 1.09Å | 1.10Å | |
| C8 | H38 | sing | 1.09Å | 1.10Å | |
| C8 | H18 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C13 | H133 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | C1 | 116.5° | 120.0° |
| C3 | C2 | C4 | 123.4° | 120.0° |
| C2 | C3 | H13 | 109.5° | 109.4° |
| C2 | C3 | H33 | 109.5° | 109.5° |
| C2 | C3 | H23 | 109.5° | 109.5° |
| C1 | C2 | C4 | 120.1° | 120.0° |
| C2 | C1 | H11 | 109.5° | 109.4° |
| C2 | C1 | H21 | 109.5° | 109.5° |
| C2 | C1 | H31 | 109.5° | 109.5° |
| C2 | C4 | C5 | 121.6° | 120.0° |
| C2 | C4 | H4 | 119.2° | 120.0° |
| C4 | C5 | C6 | 110.8° | 109.4° |
| C5 | C4 | H4 | 119.2° | 120.0° |
| C4 | C5 | H25 | 109.1° | 109.5° |
| C4 | C5 | H15 | 109.1° | 109.5° |
| C5 | C6 | C7 | 108.7° | 109.5° |
| C6 | C5 | H25 | 109.1° | 109.5° |
| C6 | C5 | H15 | 109.1° | 109.4° |
| C5 | C6 | H16 | 109.7° | 109.5° |
| C5 | C6 | H26 | 109.7° | 109.5° |
| C6 | C7 | C9 | 120.3° | 120.0° |
| C6 | C7 | C8 | 118.2° | 120.0° |
| C7 | C6 | H16 | 109.7° | 109.5° |
| C7 | C6 | H26 | 109.6° | 109.4° |
| C9 | C7 | C8 | 121.5° | 120.0° |
| C7 | C9 | C10 | 121.9° | 120.0° |
| C7 | C9 | H9 | 119.1° | 120.0° |
| C7 | C8 | H28 | 109.5° | 109.4° |
| C7 | C8 | H38 | 109.5° | 109.4° |
| C7 | C8 | H18 | 109.5° | 109.5° |
| C9 | C10 | C11 | 109.2° | 109.5° |
| C10 | C9 | H9 | 119.1° | 120.0° |
| C9 | C10 | H101 | 109.5° | 109.5° |
| C9 | C10 | H102 | 109.5° | 109.5° |
| C10 | C11 | C12 | 111.8° | 109.5° |
| C11 | C10 | H101 | 109.5° | 109.4° |
| C11 | C10 | H102 | 109.5° | 109.5° |
| C10 | C11 | H111 | 108.9° | 109.5° |
| C10 | C11 | H112 | 108.9° | 109.5° |
| C11 | C12 | C13 | 120.1° | 120.0° |
| C11 | C12 | C14 | 122.4° | 120.0° |
| C12 | C11 | H111 | 108.9° | 109.4° |
| C12 | C11 | H112 | 108.9° | 109.5° |
| C13 | C12 | C14 | 117.5° | 120.1° |
| C12 | C13 | H133 | 109.5° | 109.5° |
| C12 | C13 | H132 | 109.5° | 109.5° |
| C12 | C13 | H131 | 109.5° | 109.5° |
| C12 | C14 | C15 | 125.1° | 120.1° |
| C12 | C14 | H14 | 117.5° | 120.0° |
| C14 | C15 | O1 | 105.4° | 109.5° |
| C15 | C14 | H14 | 117.4° | 120.0° |
| C14 | C15 | H151 | 110.5° | 109.5° |
| C14 | C15 | H152 | 110.5° | 109.4° |
| O1 | C15 | H151 | 110.5° | 109.5° |
| O1 | C15 | H152 | 110.5° | 109.5° |
| C15 | O1 | HO1 | 109.5° | 114.0° |
| H11 | C1 | H21 | 109.5° | 109.4° |
| H11 | C1 | H31 | 109.4° | 109.5° |
| H21 | C1 | H31 | 109.5° | 109.5° |
| H13 | C3 | H33 | 109.5° | 109.5° |
| H13 | C3 | H23 | 109.5° | 109.5° |
| H33 | C3 | H23 | 109.4° | 109.5° |
| H25 | C5 | H15 | 109.5° | 109.5° |
| H16 | C6 | H26 | 109.5° | 109.5° |
| H28 | C8 | H38 | 109.5° | 109.5° |
| H28 | C8 | H18 | 109.5° | 109.5° |
| H38 | C8 | H18 | 109.4° | 109.5° |
| H101 | C10 | H102 | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H133 | C13 | H132 | 109.5° | 109.5° |
| H133 | C13 | H131 | 109.5° | 109.5° |
| H132 | C13 | H131 | 109.4° | 109.5° |
| H151 | C15 | H152 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | C1 | C4 | 179.9° | 179.9° |
| C3 | C2 | C4 | C5 | 0.3° | 180.0° |
| C3 | C2 | C1 | H11 | 180.0° | 120.0° |
| C3 | C2 | C1 | H21 | 60.0° | 0.1° |
| C3 | C2 | C1 | H31 | 60.0° | 120.0° |
| C2 | C3 | H13 | H33 | 120.0° | 120.0° |
| C2 | C3 | H13 | H23 | 120.0° | 120.0° |
| C2 | C3 | H33 | H23 | 120.0° | 120.1° |
| C3 | C2 | C4 | H4 | 179.7° | 0.1° |
| C1 | C2 | C4 | C5 | 179.9° | 0.1° |
| C2 | C1 | H11 | H21 | 120.0° | 120.0° |
| C2 | C1 | H11 | H31 | 120.0° | 120.0° |
| C2 | C1 | H21 | H31 | 120.0° | 120.1° |
| C1 | C2 | C3 | H13 | 180.0° | 90.1° |
| C1 | C2 | C3 | H33 | 60.0° | 150.0° |
| C1 | C2 | C3 | H23 | 60.0° | 29.9° |
| C1 | C2 | C4 | H4 | 0.1° | 180.0° |
| C2 | C4 | C5 | H4 | 180.0° | 179.9° |
| C2 | C4 | C5 | C6 | 131.8° | 125.0° |
| C4 | C2 | C1 | H11 | 0.1° | 60.1° |
| C4 | C2 | C1 | H21 | 119.9° | 180.0° |
| C4 | C2 | C1 | H31 | 120.1° | 59.9° |
| C4 | C2 | C3 | H13 | 0.2° | 90.0° |
| C4 | C2 | C3 | H33 | 120.2° | 29.9° |
| C4 | C2 | C3 | H23 | 119.8° | 150.0° |
| C2 | C4 | C5 | H25 | 11.7° | 115.0° |
| C2 | C4 | C5 | H15 | 108.0° | 5.1° |
| C4 | C5 | C6 | H25 | 120.2° | 120.0° |
| C4 | C5 | C6 | H15 | 120.2° | 120.0° |
| C4 | C5 | C6 | C7 | 111.7° | 180.0° |
| C4 | C5 | H25 | H15 | 119.4° | 120.1° |
| C4 | C5 | C6 | H16 | 8.2° | 60.0° |
| C4 | C5 | C6 | H26 | 128.4° | 60.0° |
| C5 | C6 | C7 | H16 | 119.9° | 120.0° |
| C5 | C6 | C7 | H26 | 119.9° | 120.0° |
| C5 | C6 | C7 | C9 | 61.7° | 95.0° |
| C5 | C6 | C7 | C8 | 117.9° | 85.0° |
| C6 | C5 | C4 | H4 | 48.1° | 55.1° |
| C6 | C5 | H25 | H15 | 119.4° | 120.0° |
| C5 | C6 | H16 | H26 | 120.4° | 120.0° |
| C6 | C7 | C9 | C8 | 179.6° | 180.0° |
| C6 | C7 | C9 | C10 | 179.0° | 174.7° |
| C7 | C6 | C5 | H25 | 128.1° | 60.0° |
| C7 | C6 | C5 | H15 | 8.5° | 60.0° |
| C7 | C6 | H16 | H26 | 120.3° | 120.0° |
| C6 | C7 | C8 | H28 | 180.0° | 4.8° |
| C6 | C7 | C8 | H38 | 60.0° | 124.8° |
| C6 | C7 | C8 | H18 | 60.0° | 115.2° |
| C6 | C7 | C9 | H9 | 1.0° | 5.3° |
| C7 | C9 | C10 | H9 | 180.0° | 180.0° |
| C7 | C9 | C10 | C11 | 100.0° | 124.4° |
| C9 | C7 | C6 | H16 | 178.4° | 25.0° |
| C9 | C7 | C6 | H26 | 58.2° | 145.0° |
| C9 | C7 | C8 | H28 | 0.4° | 175.2° |
| C9 | C7 | C8 | H38 | 119.6° | 55.2° |
| C9 | C7 | C8 | H18 | 120.4° | 64.8° |
| C7 | C9 | C10 | H101 | 140.0° | 115.7° |
| C7 | C9 | C10 | H102 | 19.9° | 4.4° |
| C8 | C7 | C9 | C10 | 0.5° | 5.3° |
| C8 | C7 | C6 | H16 | 2.0° | 155.0° |
| C8 | C7 | C6 | H26 | 122.2° | 35.0° |
| C7 | C8 | H28 | H38 | 120.0° | 119.9° |
| C7 | C8 | H28 | H18 | 120.0° | 120.0° |
| C7 | C8 | H38 | H18 | 120.0° | 120.0° |
| C8 | C7 | C9 | H9 | 179.5° | 174.7° |
| C9 | C10 | C11 | H101 | 120.0° | 120.0° |
| C9 | C10 | C11 | H102 | 120.0° | 120.0° |
| C9 | C10 | C11 | C12 | 127.7° | 180.0° |
| C9 | C10 | H101 | H102 | 120.1° | 120.0° |
| C9 | C10 | C11 | H111 | 112.0° | 60.0° |
| C9 | C10 | C11 | H112 | 7.3° | 60.0° |
| C10 | C11 | C12 | H111 | 120.4° | 120.0° |
| C10 | C11 | C12 | H112 | 120.3° | 120.0° |
| C10 | C11 | C12 | C13 | 48.0° | 86.4° |
| C10 | C11 | C12 | C14 | 134.6° | 93.6° |
| C11 | C10 | C9 | H9 | 80.0° | 55.6° |
| C11 | C10 | H101 | H102 | 120.1° | 120.0° |
| C10 | C11 | H111 | H112 | 119.0° | 120.0° |
| C11 | C12 | C13 | C14 | 177.6° | 179.9° |
| C11 | C12 | C14 | C15 | 0.3° | 5.9° |
| C12 | C11 | C10 | H101 | 7.7° | 60.0° |
| C12 | C11 | C10 | H102 | 112.4° | 60.0° |
| C12 | C11 | H111 | H112 | 118.9° | 120.0° |
| C11 | C12 | C13 | H133 | 180.0° | 90.0° |
| C11 | C12 | C13 | H132 | 60.0° | 150.0° |
| C11 | C12 | C13 | H131 | 60.0° | 30.0° |
| C11 | C12 | C14 | H14 | 179.7° | 174.1° |
| C13 | C12 | C14 | C15 | 177.2° | 174.1° |
| C13 | C12 | C11 | H111 | 168.3° | 33.6° |
| C13 | C12 | C11 | H112 | 72.4° | 153.6° |
| C12 | C13 | H133 | H132 | 120.0° | 120.0° |
| C12 | C13 | H133 | H131 | 120.0° | 120.0° |
| C12 | C13 | H132 | H131 | 120.0° | 120.0° |
| C13 | C12 | C14 | H14 | 2.8° | 5.9° |
| C12 | C14 | C15 | H14 | 180.0° | 180.0° |
| C12 | C14 | C15 | O1 | 71.6° | 133.6° |
| C14 | C12 | C11 | H111 | 14.2° | 146.3° |
| C14 | C12 | C11 | H112 | 105.1° | 26.4° |
| C14 | C12 | C13 | H133 | 2.4° | 90.0° |
| C14 | C12 | C13 | H132 | 117.6° | 30.0° |
| C14 | C12 | C13 | H131 | 122.5° | 150.0° |
| C12 | C14 | C15 | H151 | 47.8° | 106.3° |
| C12 | C14 | C15 | H152 | 169.1° | 13.6° |
| C14 | C15 | O1 | H151 | 119.4° | 120.1° |
| C14 | C15 | O1 | H152 | 119.4° | 119.9° |
| C14 | C15 | H151 | H152 | 121.9° | 120.0° |
| C14 | C15 | O1 | HO1 | 180.0° | 180.0° |
| O1 | C15 | C14 | H14 | 108.4° | 46.4° |
| O1 | C15 | H151 | H152 | 121.9° | 120.0° |
| H11 | C1 | H21 | H31 | 120.0° | 120.0° |
| H13 | C3 | H33 | H23 | 120.0° | 120.0° |
| H4 | C4 | C5 | H25 | 168.3° | 64.9° |
| H4 | C4 | C5 | H15 | 72.1° | 175.0° |
| H25 | C5 | C6 | H16 | 112.0° | 180.0° |
| H25 | C5 | C6 | H26 | 8.3° | 60.0° |
| H15 | C5 | C6 | H16 | 128.4° | 60.0° |
| H15 | C5 | C6 | H26 | 111.4° | 180.0° |
| H28 | C8 | H38 | H18 | 120.0° | 120.0° |
| H9 | C9 | C10 | H101 | 40.0° | 64.3° |
| H9 | C9 | C10 | H102 | 160.1° | 175.6° |
| H101 | C10 | C11 | H111 | 128.1° | 180.0° |
| H101 | C10 | C11 | H112 | 112.7° | 60.0° |
| H102 | C10 | C11 | H111 | 8.0° | 60.0° |
| H102 | C10 | C11 | H112 | 127.3° | 180.0° |
| H133 | C13 | H132 | H131 | 120.0° | 120.0° |
| H14 | C14 | C15 | H151 | 132.2° | 73.7° |
| H14 | C14 | C15 | H152 | 10.9° | 166.4° |
| H151 | C15 | O1 | HO1 | 60.6° | 59.9° |
| H152 | C15 | O1 | HO1 | 60.6° | 60.0° |
