1SS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C1 | N1 | sing | 1.47Å | 1.47Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| N1 | C10 | sing | 1.47Å | 1.47Å | |
| N1 | C5 | sing | 1.47Å | 1.47Å | |
| C11 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C4 | C6 | sing | 1.53Å | 1.52Å | |
| C5 | C9 | sing | 1.53Å | 1.53Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C9 | C8 | sing | 1.53Å | 1.53Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C8 | C12 | sing | 1.51Å | 1.50Å | |
| C14 | C12 | doub | 1.31Å | 1.32Å | |
| C12 | C13 | sing | 1.51Å | 1.50Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C13 | H21 | sing | 1.09Å | 1.10Å | |
| C13 | H22 | sing | 1.09Å | 1.10Å | |
| C13 | H23 | sing | 1.09Å | 1.10Å | |
| C14 | H24 | sing | 1.08Å | 1.08Å | |
| C14 | H25 | sing | 1.08Å | 1.08Å | |
| N1 | H26 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 110.5° | 109.3° |
| C2 | C1 | N1 | 110.0° | 109.6° |
| C2 | C1 | H1 | 109.4° | 109.5° |
| C2 | C1 | H2 | 109.3° | 109.4° |
| C1 | C2 | H3 | 109.2° | 109.5° |
| C1 | C2 | H4 | 109.2° | 109.4° |
| C2 | C3 | C4 | 110.1° | 109.1° |
| C3 | C2 | H3 | 109.2° | 109.5° |
| C3 | C2 | H4 | 109.2° | 109.5° |
| C2 | C3 | H5 | 109.3° | 109.6° |
| C2 | C3 | H6 | 109.3° | 109.6° |
| C1 | N1 | C10 | 109.8° | 109.4° |
| C1 | N1 | C5 | 110.0° | 109.9° |
| N1 | C1 | H1 | 109.3° | 109.5° |
| N1 | C1 | H2 | 109.3° | 109.4° |
| C1 | N1 | H26 | 109.7° | 109.4° |
| C3 | C4 | C11 | 109.3° | 109.5° |
| C3 | C4 | C5 | 110.1° | 109.2° |
| C3 | C4 | C6 | 110.3° | 109.4° |
| C4 | C3 | H5 | 109.3° | 109.6° |
| C4 | C3 | H6 | 109.3° | 109.5° |
| C10 | N1 | C5 | 108.0° | 109.4° |
| N1 | C10 | H15 | 109.5° | 109.5° |
| N1 | C10 | H16 | 109.4° | 109.5° |
| N1 | C10 | H17 | 109.5° | 109.4° |
| C10 | N1 | H26 | 109.7° | 109.4° |
| N1 | C5 | C4 | 111.1° | 109.6° |
| N1 | C5 | C9 | 109.1° | 109.5° |
| N1 | C5 | H7 | 108.9° | 109.4° |
| C5 | N1 | H26 | 109.7° | 109.4° |
| C11 | C4 | C5 | 108.7° | 109.6° |
| C11 | C4 | C6 | 109.8° | 109.6° |
| C4 | C11 | H18 | 109.5° | 109.5° |
| C4 | C11 | H19 | 109.4° | 109.5° |
| C4 | C11 | H20 | 109.5° | 109.5° |
| C5 | C4 | C6 | 108.6° | 109.4° |
| C4 | C5 | C9 | 111.1° | 109.4° |
| C4 | C5 | H7 | 108.3° | 109.5° |
| C4 | C6 | C7 | 111.1° | 109.5° |
| C4 | C6 | H8 | 109.1° | 109.5° |
| C4 | C6 | H9 | 109.1° | 109.5° |
| C5 | C9 | C8 | 112.8° | 109.5° |
| C9 | C5 | H7 | 108.2° | 109.4° |
| C5 | C9 | H13 | 108.6° | 109.5° |
| C5 | C9 | H14 | 108.6° | 109.5° |
| C6 | C7 | C8 | 113.0° | 109.4° |
| C7 | C6 | H8 | 109.1° | 109.4° |
| C7 | C6 | H9 | 109.1° | 109.5° |
| C6 | C7 | H10 | 108.6° | 109.5° |
| C6 | C7 | H11 | 108.6° | 109.4° |
| C9 | C8 | C7 | 110.8° | 109.5° |
| C9 | C8 | C12 | 111.4° | 109.5° |
| C9 | C8 | H12 | 108.0° | 109.5° |
| C8 | C9 | H13 | 108.7° | 109.5° |
| C8 | C9 | H14 | 108.6° | 109.4° |
| C7 | C8 | C12 | 110.3° | 109.5° |
| C8 | C7 | H10 | 108.6° | 109.5° |
| C8 | C7 | H11 | 108.6° | 109.5° |
| C7 | C8 | H12 | 107.9° | 109.4° |
| C8 | C12 | C14 | 121.7° | 119.9° |
| C8 | C12 | C13 | 118.9° | 120.0° |
| C12 | C8 | H12 | 108.3° | 109.4° |
| C14 | C12 | C13 | 119.4° | 120.1° |
| C12 | C14 | H24 | 120.0° | 119.9° |
| C12 | C14 | H25 | 120.0° | 120.1° |
| C12 | C13 | H21 | 109.5° | 109.5° |
| C12 | C13 | H22 | 109.5° | 109.4° |
| C12 | C13 | H23 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H3 | C2 | H4 | 109.4° | 109.6° |
| H5 | C3 | H6 | 109.5° | 109.6° |
| H8 | C6 | H9 | 109.4° | 109.4° |
| H10 | C7 | H11 | 109.5° | 109.5° |
| H13 | C9 | H14 | 109.5° | 109.5° |
| H15 | C10 | H16 | 109.5° | 109.5° |
| H15 | C10 | H17 | 109.4° | 109.5° |
| H16 | C10 | H17 | 109.5° | 109.5° |
| H18 | C11 | H19 | 109.5° | 109.4° |
| H18 | C11 | H20 | 109.4° | 109.4° |
| H19 | C11 | H20 | 109.5° | 109.5° |
| H21 | C13 | H22 | 109.4° | 109.4° |
| H21 | C13 | H23 | 109.5° | 109.5° |
| H22 | C13 | H23 | 109.5° | 109.4° |
| H24 | C14 | H25 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H3 | 120.2° | 119.9° |
| C1 | C2 | C3 | H4 | 120.2° | 119.9° |
| C2 | C1 | N1 | H1 | 120.1° | 120.1° |
| C2 | C1 | N1 | H2 | 120.1° | 119.9° |
| C1 | C2 | C3 | C4 | 54.7° | 56.9° |
| C2 | C1 | N1 | C10 | 179.7° | 176.8° |
| C2 | C1 | N1 | C5 | 61.0° | 63.1° |
| C2 | C1 | H1 | H2 | 119.8° | 119.9° |
| C1 | C2 | H3 | H4 | 119.5° | 120.0° |
| C1 | C2 | C3 | H5 | 65.4° | 63.0° |
| C1 | C2 | C3 | H6 | 174.8° | 176.8° |
| C2 | C1 | N1 | H26 | 59.8° | 57.0° |
| C3 | C2 | C1 | N1 | 58.1° | 59.9° |
| C2 | C3 | C4 | H5 | 120.1° | 119.9° |
| C2 | C3 | C4 | H6 | 120.1° | 119.9° |
| C2 | C3 | C4 | C11 | 65.3° | 63.0° |
| C2 | C3 | C4 | C5 | 54.1° | 57.0° |
| C2 | C3 | C4 | C6 | 173.9° | 176.8° |
| C3 | C2 | C1 | H1 | 178.2° | 180.0° |
| C3 | C2 | C1 | H2 | 61.9° | 60.1° |
| C3 | C2 | H3 | H4 | 119.5° | 120.2° |
| C2 | C3 | H5 | H6 | 119.7° | 120.2° |
| C1 | N1 | C10 | C5 | 119.9° | 120.4° |
| C1 | N1 | C10 | H26 | 120.5° | 119.8° |
| C1 | N1 | C5 | H26 | 120.7° | 120.1° |
| C1 | N1 | C5 | C4 | 61.3° | 63.2° |
| C1 | N1 | C5 | C9 | 175.9° | 176.7° |
| N1 | C1 | H1 | H2 | 119.7° | 119.9° |
| N1 | C1 | C2 | H3 | 178.3° | 179.9° |
| N1 | C1 | C2 | H4 | 62.1° | 60.0° |
| C1 | N1 | C5 | H7 | 57.9° | 56.8° |
| C1 | N1 | C10 | H15 | 180.0° | 60.0° |
| C1 | N1 | C10 | H16 | 60.0° | 180.0° |
| C1 | N1 | C10 | H17 | 60.0° | 60.0° |
| C3 | C4 | C5 | N1 | 57.7° | 60.1° |
| C3 | C4 | C11 | C5 | 120.2° | 119.8° |
| C3 | C4 | C11 | C6 | 121.1° | 120.1° |
| C3 | C4 | C5 | C6 | 120.9° | 119.8° |
| C3 | C4 | C5 | C9 | 179.4° | 179.8° |
| C3 | C4 | C6 | C7 | 179.8° | 179.7° |
| C4 | C3 | C2 | H3 | 174.8° | 176.9° |
| C4 | C3 | C2 | H4 | 65.5° | 62.9° |
| C4 | C3 | H5 | H6 | 119.7° | 120.1° |
| C3 | C4 | C5 | H7 | 61.9° | 59.9° |
| C3 | C4 | C6 | H8 | 60.0° | 59.7° |
| C3 | C4 | C6 | H9 | 59.5° | 60.3° |
| C3 | C4 | C11 | H18 | 180.0° | 60.0° |
| C3 | C4 | C11 | H19 | 60.0° | 180.0° |
| C3 | C4 | C11 | H20 | 60.0° | 60.0° |
| C10 | N1 | C5 | H26 | 119.5° | 119.8° |
| C10 | N1 | C5 | C4 | 178.9° | 176.7° |
| C10 | N1 | C5 | C9 | 56.1° | 56.7° |
| C10 | N1 | C1 | H1 | 60.2° | 56.7° |
| C10 | N1 | C1 | H2 | 59.6° | 63.3° |
| C10 | N1 | C5 | H7 | 61.9° | 63.3° |
| N1 | C10 | H15 | H16 | 120.0° | 120.0° |
| N1 | C10 | H15 | H17 | 120.0° | 120.0° |
| N1 | C10 | H16 | H17 | 120.0° | 120.0° |
| N1 | C5 | C4 | C11 | 61.9° | 59.9° |
| N1 | C5 | C4 | C9 | 121.7° | 120.1° |
| N1 | C5 | C4 | H7 | 119.6° | 119.9° |
| N1 | C5 | C4 | C6 | 178.6° | 179.8° |
| N1 | C5 | C9 | H7 | 118.4° | 119.9° |
| N1 | C5 | C9 | C8 | 179.0° | 179.8° |
| C5 | N1 | C1 | H1 | 178.9° | 176.8° |
| C5 | N1 | C1 | H2 | 59.1° | 56.8° |
| N1 | C5 | C9 | H13 | 58.5° | 60.2° |
| N1 | C5 | C9 | H14 | 60.5° | 59.9° |
| C5 | N1 | C10 | H15 | 60.0° | 60.4° |
| C5 | N1 | C10 | H16 | 179.9° | 59.6° |
| C5 | N1 | C10 | H17 | 59.9° | 179.6° |
| C11 | C4 | C5 | C6 | 119.5° | 120.2° |
| C11 | C4 | C5 | C9 | 59.7° | 60.2° |
| C11 | C4 | C6 | C7 | 59.3° | 60.1° |
| C11 | C4 | C3 | H5 | 174.6° | 177.1° |
| C11 | C4 | C3 | H6 | 54.8° | 56.9° |
| C11 | C4 | C5 | H7 | 178.4° | 179.9° |
| C11 | C4 | C6 | H8 | 179.6° | 179.8° |
| C11 | C4 | C6 | H9 | 61.0° | 59.9° |
| C4 | C11 | H18 | H19 | 120.0° | 120.0° |
| C4 | C11 | H18 | H20 | 120.0° | 120.0° |
| C4 | C11 | H19 | H20 | 120.0° | 120.1° |
| C4 | C5 | C9 | H7 | 118.8° | 120.0° |
| C5 | C4 | C6 | C7 | 59.5° | 60.0° |
| C4 | C5 | C9 | C8 | 56.2° | 60.1° |
| C5 | C4 | C3 | H5 | 66.0° | 62.9° |
| C5 | C4 | C3 | H6 | 174.2° | 176.9° |
| C5 | C4 | C6 | H8 | 60.8° | 60.0° |
| C5 | C4 | C6 | H9 | 179.7° | 179.9° |
| C4 | C5 | C9 | H13 | 64.4° | 60.0° |
| C4 | C5 | C9 | H14 | 176.7° | 180.0° |
| C5 | C4 | C11 | H18 | 59.8° | 59.8° |
| C5 | C4 | C11 | H19 | 179.8° | 60.2° |
| C5 | C4 | C11 | H20 | 60.2° | 179.8° |
| C4 | C5 | N1 | H26 | 59.4° | 56.9° |
| C6 | C4 | C5 | C9 | 59.7° | 60.1° |
| C4 | C6 | C7 | H8 | 120.3° | 120.0° |
| C4 | C6 | C7 | H9 | 120.3° | 120.0° |
| C4 | C6 | C7 | C8 | 55.7° | 60.0° |
| C6 | C4 | C3 | H5 | 53.8° | 56.9° |
| C6 | C4 | C3 | H6 | 66.0° | 63.3° |
| C6 | C4 | C5 | H7 | 59.0° | 59.9° |
| C4 | C6 | H8 | H9 | 119.2° | 120.0° |
| C4 | C6 | C7 | H10 | 176.2° | 179.9° |
| C4 | C6 | C7 | H11 | 64.8° | 60.0° |
| C6 | C4 | C11 | H18 | 58.9° | 179.9° |
| C6 | C4 | C11 | H19 | 61.1° | 59.9° |
| C6 | C4 | C11 | H20 | 178.9° | 60.1° |
| C5 | C9 | C8 | H13 | 120.5° | 120.0° |
| C5 | C9 | C8 | H14 | 120.5° | 119.9° |
| C5 | C9 | C8 | C7 | 49.9° | 60.0° |
| C5 | C9 | C8 | C12 | 73.3° | 60.0° |
| C5 | C9 | C8 | H12 | 167.9° | 180.0° |
| C5 | C9 | H13 | H14 | 118.5° | 120.0° |
| C9 | C5 | N1 | H26 | 63.4° | 63.1° |
| C6 | C7 | C8 | C9 | 49.8° | 60.0° |
| C6 | C7 | C8 | H10 | 120.5° | 120.0° |
| C6 | C7 | C8 | H11 | 120.5° | 119.9° |
| C6 | C7 | C8 | C12 | 74.1° | 60.0° |
| C7 | C6 | H8 | H9 | 119.3° | 120.0° |
| C6 | C7 | H10 | H11 | 118.4° | 120.0° |
| C6 | C7 | C8 | H12 | 167.8° | 180.0° |
| C9 | C8 | C7 | C12 | 123.9° | 120.0° |
| C9 | C8 | C7 | H12 | 118.1° | 120.0° |
| C9 | C8 | C12 | H12 | 118.6° | 120.0° |
| C9 | C8 | C12 | C14 | 17.0° | 134.2° |
| C9 | C8 | C12 | C13 | 163.6° | 45.8° |
| C8 | C9 | C5 | H7 | 62.6° | 59.9° |
| C9 | C8 | C7 | H10 | 170.3° | 180.0° |
| C9 | C8 | C7 | H11 | 70.8° | 60.0° |
| C8 | C9 | H13 | H14 | 118.5° | 120.0° |
| C7 | C8 | C12 | H12 | 117.9° | 119.9° |
| C7 | C8 | C12 | C14 | 140.6° | 14.2° |
| C7 | C8 | C12 | C13 | 40.1° | 165.8° |
| C8 | C7 | C6 | H8 | 64.5° | 60.0° |
| C8 | C7 | C6 | H9 | 176.0° | 180.0° |
| C8 | C7 | H10 | H11 | 118.4° | 120.0° |
| C7 | C8 | C9 | H13 | 70.6° | 60.0° |
| C7 | C8 | C9 | H14 | 170.4° | 180.0° |
| C8 | C12 | C14 | C13 | 179.3° | 180.0° |
| C12 | C8 | C7 | H10 | 46.4° | 60.0° |
| C12 | C8 | C7 | H11 | 165.4° | 180.0° |
| C12 | C8 | C9 | H13 | 166.2° | 180.0° |
| C12 | C8 | C9 | H14 | 47.2° | 60.0° |
| C8 | C12 | C13 | H21 | 180.0° | 84.5° |
| C8 | C12 | C13 | H22 | 60.0° | 155.5° |
| C8 | C12 | C13 | H23 | 60.0° | 35.5° |
| C8 | C12 | C14 | H24 | 179.3° | 180.0° |
| C8 | C12 | C14 | H25 | 0.6° | 0.0° |
| C14 | C12 | C8 | H12 | 101.6° | 105.7° |
| C14 | C12 | C13 | H21 | 0.7° | 95.5° |
| C14 | C12 | C13 | H22 | 120.7° | 24.5° |
| C14 | C12 | C13 | H23 | 119.4° | 144.4° |
| C12 | C14 | H24 | H25 | 180.0° | 179.9° |
| C13 | C12 | C8 | H12 | 77.8° | 74.2° |
| C12 | C13 | H21 | H22 | 120.0° | 120.0° |
| C12 | C13 | H21 | H23 | 120.0° | 120.1° |
| C12 | C13 | H22 | H23 | 120.0° | 120.0° |
| C13 | C12 | C14 | H24 | 0.0° | 0.1° |
| C13 | C12 | C14 | H25 | 180.0° | 180.0° |
| H1 | C1 | C2 | H3 | 61.6° | 60.1° |
| H1 | C1 | C2 | H4 | 58.0° | 60.0° |
| H1 | C1 | N1 | H26 | 60.3° | 63.1° |
| H2 | C1 | C2 | H3 | 58.2° | 59.9° |
| H2 | C1 | C2 | H4 | 177.9° | 180.0° |
| H2 | C1 | N1 | H26 | 179.8° | 176.9° |
| H3 | C2 | C3 | H5 | 54.7° | 56.9° |
| H3 | C2 | C3 | H6 | 65.1° | 63.3° |
| H4 | C2 | C3 | H5 | 174.4° | 177.2° |
| H4 | C2 | C3 | H6 | 54.6° | 56.9° |
| H7 | C5 | C9 | H13 | 176.9° | 179.9° |
| H7 | C5 | C9 | H14 | 57.9° | 60.0° |
| H7 | C5 | N1 | H26 | 178.7° | 176.9° |
| H8 | C6 | C7 | H10 | 56.0° | 60.0° |
| H8 | C6 | C7 | H11 | 174.9° | 180.0° |
| H9 | C6 | C7 | H10 | 63.5° | 59.9° |
| H9 | C6 | C7 | H11 | 55.4° | 60.1° |
| H10 | C7 | C8 | H12 | 71.7° | 60.0° |
| H11 | C7 | C8 | H12 | 47.3° | 60.1° |
| H12 | C8 | C9 | H13 | 47.4° | 60.0° |
| H12 | C8 | C9 | H14 | 71.6° | 60.0° |
| H15 | C10 | H16 | H17 | 120.0° | 120.0° |
| H15 | C10 | N1 | H26 | 59.5° | 179.8° |
| H16 | C10 | N1 | H26 | 60.5° | 60.2° |
| H17 | C10 | N1 | H26 | 179.5° | 59.8° |
| H18 | C11 | H19 | H20 | 120.0° | 119.9° |
| H21 | C13 | H22 | H23 | 120.0° | 120.0° |
