CRE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.52Å | 1.51Å | |
| C1 | C12 | sing | 1.52Å | 1.58Å | |
| C1 | H11 | sing | 1.09Å | 1.12Å | |
| C1 | H12A | sing | 1.09Å | 1.11Å | |
| C2 | C3 | sing | 1.50Å | 1.36Å | |
| C2 | H21 | sing | 1.09Å | 1.12Å | |
| C2 | H22 | sing | 1.09Å | 1.11Å | |
| C3 | C4 | sing | 1.51Å | 1.51Å | |
| C3 | C5 | doub | 1.31Å | 1.54Å | |
| C4 | H41 | sing | 1.09Å | 1.12Å | |
| C4 | H42 | sing | 1.09Å | 1.11Å | |
| C4 | H43 | sing | 1.09Å | 1.12Å | |
| C5 | C6 | sing | 1.50Å | 1.59Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C6 | H61 | sing | 1.09Å | 1.12Å | |
| C6 | H62 | sing | 1.09Å | 1.12Å | |
| C7 | C8 | sing | 1.51Å | 1.35Å | |
| C7 | H71 | sing | 1.09Å | 1.11Å | |
| C7 | H72 | sing | 1.09Å | 1.12Å | |
| C8 | C9 | sing | 1.50Å | 1.51Å | |
| C8 | C10 | doub | 1.31Å | 1.50Å | |
| C9 | H91 | sing | 1.09Å | 1.12Å | |
| C9 | H92 | sing | 1.09Å | 1.12Å | |
| C9 | H93 | sing | 1.09Å | 1.11Å | |
| C10 | C11 | sing | 1.50Å | 1.58Å | |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| C11 | C12 | sing | 1.53Å | 1.58Å | |
| C11 | H111 | sing | 1.09Å | 1.11Å | |
| C11 | H112 | sing | 1.09Å | 1.12Å | |
| C12 | C13 | sing | 1.51Å | 1.55Å | |
| C12 | H12 | sing | 1.09Å | 1.11Å | |
| C13 | C14 | sing | 1.51Å | 1.51Å | |
| C13 | C15 | doub | 1.31Å | 1.35Å | |
| C14 | H141 | sing | 1.09Å | 1.11Å | |
| C14 | H142 | sing | 1.09Å | 1.12Å | |
| C14 | H143 | sing | 1.09Å | 1.11Å | |
| C15 | H151 | sing | 1.08Å | 1.10Å | |
| C15 | H152 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C12 | 115.5° | 112.6° |
| C2 | C1 | H11 | 110.0° | 109.0° |
| C2 | C1 | H12A | 110.0° | 108.8° |
| C1 | C2 | C3 | 131.8° | 111.1° |
| C1 | C2 | H21 | 104.5° | 109.2° |
| C1 | C2 | H22 | 104.5° | 109.2° |
| C12 | C1 | H11 | 110.0° | 108.8° |
| C12 | C1 | H12A | 110.0° | 108.8° |
| C1 | C12 | C11 | 116.3° | 111.5° |
| C1 | C12 | C13 | 113.8° | 109.1° |
| C1 | C12 | H12 | 100.9° | 109.1° |
| H11 | C1 | H12A | 100.2° | 108.8° |
| C3 | C2 | H21 | 104.5° | 109.1° |
| C3 | C2 | H22 | 104.5° | 109.1° |
| C2 | C3 | C4 | 125.8° | 119.7° |
| C2 | C3 | C5 | 117.9° | 121.2° |
| H21 | C2 | H22 | 104.4° | 109.1° |
| C4 | C3 | C5 | 116.2° | 119.1° |
| C3 | C4 | H41 | 125.8° | 109.5° |
| C3 | C4 | H42 | 106.4° | 109.4° |
| C3 | C4 | H43 | 106.4° | 109.5° |
| C3 | C5 | C6 | 110.4° | 122.3° |
| C3 | C5 | H51 | 123.5° | 118.6° |
| H41 | C4 | H42 | 106.5° | 109.4° |
| H41 | C4 | H43 | 106.4° | 109.4° |
| H42 | C4 | H43 | 103.1° | 109.5° |
| C6 | C5 | H51 | 126.1° | 119.1° |
| C5 | C6 | C7 | 107.1° | 110.3° |
| C5 | C6 | H61 | 113.2° | 109.3° |
| C5 | C6 | H62 | 113.1° | 109.4° |
| C7 | C6 | H61 | 113.1° | 109.3° |
| C7 | C6 | H62 | 113.1° | 109.3° |
| C6 | C7 | C8 | 124.5° | 107.6° |
| C6 | C7 | H71 | 106.9° | 109.9° |
| C6 | C7 | H72 | 106.9° | 109.9° |
| H61 | C6 | H62 | 97.3° | 109.2° |
| C8 | C7 | H71 | 106.9° | 109.8° |
| C8 | C7 | H72 | 106.8° | 109.8° |
| C7 | C8 | C9 | 123.5° | 120.2° |
| C7 | C8 | C10 | 121.3° | 118.8° |
| H71 | C7 | H72 | 102.8° | 109.9° |
| C9 | C8 | C10 | 115.1° | 121.0° |
| C8 | C9 | H91 | 123.6° | 109.5° |
| C8 | C9 | H92 | 107.3° | 109.5° |
| C8 | C9 | H93 | 107.3° | 109.4° |
| C8 | C10 | C11 | 113.0° | 120.7° |
| C8 | C10 | H10 | 121.2° | 119.7° |
| H91 | C9 | H92 | 107.2° | 109.4° |
| H91 | C9 | H93 | 107.2° | 109.5° |
| H92 | C9 | H93 | 102.5° | 109.5° |
| C11 | C10 | H10 | 125.8° | 119.6° |
| C10 | C11 | C12 | 123.6° | 108.3° |
| C10 | C11 | H111 | 107.2° | 109.7° |
| C10 | C11 | H112 | 107.2° | 109.7° |
| C12 | C11 | H111 | 107.2° | 109.7° |
| C12 | C11 | H112 | 107.2° | 109.6° |
| C11 | C12 | C13 | 108.7° | 109.1° |
| C11 | C12 | H12 | 106.7° | 109.0° |
| H111 | C11 | H112 | 102.5° | 109.7° |
| C13 | C12 | H12 | 109.8° | 109.1° |
| C12 | C13 | C14 | 115.7° | 120.0° |
| C12 | C13 | C15 | 126.1° | 120.0° |
| C14 | C13 | C15 | 118.2° | 120.0° |
| C13 | C14 | H141 | 115.7° | 109.5° |
| C13 | C14 | H142 | 110.0° | 109.5° |
| C13 | C14 | H143 | 110.0° | 109.4° |
| C13 | C15 | H151 | 118.2° | 120.0° |
| C13 | C15 | H152 | 126.0° | 120.0° |
| H141 | C14 | H142 | 109.9° | 109.4° |
| H141 | C14 | H143 | 110.0° | 109.5° |
| H142 | C14 | H143 | 100.2° | 109.5° |
| H151 | C15 | H152 | 115.8° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C12 | H11 | 125.2° | 120.9° |
| C2 | C1 | C12 | H12A | 125.3° | 120.7° |
| C2 | C1 | H11 | H12A | 115.8° | 118.5° |
| C1 | C2 | C3 | H21 | 125.3° | 120.4° |
| C1 | C2 | C3 | H22 | 125.3° | 120.5° |
| C1 | C2 | H21 | H22 | 109.5° | 119.3° |
| C1 | C2 | C3 | C4 | 0.9° | 20.6° |
| C1 | C2 | C3 | C5 | 177.7° | 160.0° |
| C2 | C1 | C12 | C11 | 59.1° | 38.4° |
| C2 | C1 | C12 | C13 | 68.4° | 82.1° |
| C2 | C1 | C12 | H12 | 174.1° | 158.8° |
| C12 | C1 | H11 | H12A | 115.8° | 118.4° |
| C12 | C1 | C2 | C3 | 123.1° | 76.7° |
| C12 | C1 | C2 | H21 | 2.2° | 162.9° |
| C12 | C1 | C2 | H22 | 111.6° | 43.7° |
| C1 | C12 | C11 | C10 | 80.3° | 65.3° |
| C1 | C12 | C11 | C13 | 130.0° | 120.5° |
| C1 | C12 | C11 | H12 | 111.6° | 120.5° |
| C1 | C12 | C11 | H111 | 154.4° | 54.5° |
| C1 | C12 | C11 | H112 | 44.9° | 175.0° |
| C1 | C12 | C13 | H12 | 112.2° | 119.1° |
| C1 | C12 | C13 | C14 | 179.8° | 56.9° |
| C1 | C12 | C13 | C15 | 0.4° | 123.2° |
| H11 | C1 | C2 | C3 | 2.2° | 44.1° |
| H11 | C1 | C2 | H21 | 127.4° | 76.3° |
| H11 | C1 | C2 | H22 | 123.1° | 164.5° |
| H11 | C1 | C12 | C11 | 66.1° | 159.3° |
| H11 | C1 | C12 | C13 | 166.4° | 38.7° |
| H11 | C1 | C12 | H12 | 48.9° | 80.3° |
| H12A | C1 | C2 | C3 | 111.6° | 162.5° |
| H12A | C1 | C2 | H21 | 123.1° | 42.2° |
| H12A | C1 | C2 | H22 | 13.6° | 77.0° |
| H12A | C1 | C12 | C11 | 175.6° | 82.4° |
| H12A | C1 | C12 | C13 | 56.9° | 157.1° |
| H12A | C1 | C12 | H12 | 60.6° | 38.1° |
| C3 | C2 | H21 | H22 | 109.4° | 119.1° |
| C2 | C3 | C4 | C5 | 178.6° | 179.5° |
| C2 | C3 | C4 | H41 | 180.0° | 24.8° |
| C2 | C3 | C4 | H42 | 54.7° | 144.8° |
| C2 | C3 | C4 | H43 | 54.7° | 95.2° |
| C2 | C3 | C5 | C6 | 77.2° | 1.1° |
| C2 | C3 | C5 | H51 | 102.9° | 179.0° |
| H21 | C2 | C3 | C4 | 126.1° | 99.9° |
| H21 | C2 | C3 | C5 | 52.5° | 79.6° |
| H22 | C2 | C3 | C4 | 124.4° | 141.0° |
| H22 | C2 | C3 | C5 | 57.0° | 39.5° |
| C3 | C4 | H41 | H42 | 125.3° | 120.0° |
| C3 | C4 | H41 | H43 | 125.2° | 120.1° |
| C3 | C4 | H42 | H43 | 111.8° | 120.0° |
| C4 | C3 | C5 | C6 | 101.6° | 178.3° |
| C4 | C3 | C5 | H51 | 78.4° | 1.6° |
| C5 | C3 | C4 | H41 | 1.4° | 154.7° |
| C5 | C3 | C4 | H42 | 126.7° | 34.7° |
| C5 | C3 | C4 | H43 | 123.9° | 85.3° |
| C3 | C5 | C6 | H51 | 179.9° | 179.9° |
| C3 | C5 | C6 | C7 | 34.9° | 84.5° |
| C3 | C5 | C6 | H61 | 160.2° | 155.3° |
| C3 | C5 | C6 | H62 | 90.3° | 35.7° |
| H41 | C4 | H42 | H43 | 111.8° | 119.9° |
| C5 | C6 | C7 | H61 | 125.3° | 120.2° |
| C5 | C6 | C7 | H62 | 125.3° | 120.3° |
| C5 | C6 | H61 | H62 | 119.0° | 119.7° |
| C5 | C6 | C7 | C8 | 95.4° | 69.3° |
| C5 | C6 | C7 | H71 | 29.8° | 50.2° |
| C5 | C6 | C7 | H72 | 139.4° | 171.2° |
| H51 | C5 | C6 | C7 | 145.1° | 95.6° |
| H51 | C5 | C6 | H61 | 19.8° | 24.6° |
| H51 | C5 | C6 | H62 | 89.6° | 144.2° |
| C7 | C6 | H61 | H62 | 119.0° | 119.5° |
| C6 | C7 | C8 | H71 | 125.3° | 119.5° |
| C6 | C7 | C8 | H72 | 125.2° | 119.6° |
| C6 | C7 | H71 | H72 | 112.4° | 121.0° |
| C6 | C7 | C8 | C9 | 1.4° | 97.1° |
| C6 | C7 | C8 | C10 | 175.8° | 83.4° |
| H61 | C6 | C7 | C8 | 139.2° | 170.5° |
| H61 | C6 | C7 | H71 | 95.5° | 70.0° |
| H61 | C6 | C7 | H72 | 14.0° | 51.0° |
| H62 | C6 | C7 | C8 | 29.8° | 51.0° |
| H62 | C6 | C7 | H71 | 155.1° | 170.5° |
| H62 | C6 | C7 | H72 | 95.4° | 68.5° |
| C8 | C7 | H71 | H72 | 112.3° | 120.9° |
| C7 | C8 | C9 | C10 | 177.4° | 179.5° |
| C7 | C8 | C9 | H91 | 180.0° | 115.1° |
| C7 | C8 | C9 | H92 | 54.8° | 4.9° |
| C7 | C8 | C9 | H93 | 54.7° | 124.8° |
| C7 | C8 | C10 | C11 | 105.4° | 173.9° |
| C7 | C8 | C10 | H10 | 74.6° | 6.6° |
| H71 | C7 | C8 | C9 | 126.7° | 143.4° |
| H71 | C7 | C8 | C10 | 50.5° | 36.1° |
| H72 | C7 | C8 | C9 | 123.8° | 22.5° |
| H72 | C7 | C8 | C10 | 59.0° | 157.0° |
| C8 | C9 | H91 | H92 | 125.3° | 120.0° |
| C8 | C9 | H91 | H93 | 125.3° | 120.0° |
| C8 | C9 | H92 | H93 | 112.8° | 120.0° |
| C9 | C8 | C10 | C11 | 72.0° | 6.5° |
| C9 | C8 | C10 | H10 | 107.9° | 173.0° |
| C10 | C8 | C9 | H91 | 2.7° | 64.4° |
| C10 | C8 | C9 | H92 | 127.9° | 175.6° |
| C10 | C8 | C9 | H93 | 122.6° | 55.6° |
| C8 | C10 | C11 | H10 | 179.9° | 179.5° |
| C8 | C10 | C11 | C12 | 76.5° | 125.5° |
| C8 | C10 | C11 | H111 | 158.2° | 5.7° |
| C8 | C10 | C11 | H112 | 48.8° | 114.9° |
| H91 | C9 | H92 | H93 | 112.7° | 120.0° |
| C10 | C11 | C12 | H111 | 125.3° | 119.8° |
| C10 | C11 | C12 | H112 | 125.3° | 119.7° |
| C10 | C11 | H111 | H112 | 112.7° | 120.6° |
| C10 | C11 | C12 | C13 | 49.7° | 55.2° |
| C10 | C11 | C12 | H12 | 168.0° | 174.2° |
| H10 | C10 | C11 | C12 | 103.5° | 55.0° |
| H10 | C10 | C11 | H111 | 21.7° | 174.7° |
| H10 | C10 | C11 | H112 | 131.2° | 64.6° |
| C12 | C11 | H111 | H112 | 112.7° | 120.5° |
| C11 | C12 | C13 | H12 | 116.4° | 119.0° |
| C11 | C12 | C13 | C14 | 48.8° | 178.8° |
| C11 | C12 | C13 | C15 | 131.8° | 1.2° |
| H111 | C11 | C12 | C13 | 75.6° | 175.0° |
| H111 | C11 | C12 | H12 | 42.8° | 66.0° |
| H112 | C11 | C12 | C13 | 174.9° | 64.5° |
| H112 | C11 | C12 | H12 | 66.7° | 54.6° |
| C12 | C13 | C14 | C15 | 179.5° | 180.0° |
| C12 | C13 | C14 | H141 | 180.0° | 174.2° |
| C12 | C13 | C14 | H142 | 54.7° | 65.8° |
| C12 | C13 | C14 | H143 | 54.7° | 54.3° |
| C12 | C13 | C15 | H151 | 0.6° | 8.3° |
| C12 | C13 | C15 | H152 | 180.0° | 171.6° |
| H12 | C12 | C13 | C14 | 67.6° | 62.2° |
| H12 | C12 | C13 | C15 | 111.8° | 117.8° |
| C13 | C14 | H141 | H142 | 125.3° | 120.0° |
| C13 | C14 | H141 | H143 | 125.3° | 120.0° |
| C13 | C14 | H142 | H143 | 115.7° | 120.0° |
| C14 | C13 | C15 | H151 | 180.0° | 171.7° |
| C14 | C13 | C15 | H152 | 0.6° | 8.4° |
| C15 | C13 | C14 | H141 | 0.6° | 5.8° |
| C15 | C13 | C14 | H142 | 125.8° | 114.2° |
| C15 | C13 | C14 | H143 | 124.8° | 125.7° |
| C13 | C15 | H151 | H152 | 179.4° | 180.0° |
| H141 | C14 | H142 | H143 | 115.8° | 120.0° |
