CIL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.50Å | |
| C1 | C3 | sing | 1.53Å | 1.50Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12A | sing | 1.09Å | 1.10Å | |
| C2 | C3 | sing | 1.53Å | 1.49Å | |
| C2 | C6 | sing | 1.51Å | 1.46Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C3 | C5 | sing | 1.53Å | 1.51Å | |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| C4 | H42 | sing | 1.09Å | 1.10Å | |
| C4 | H43 | sing | 1.09Å | 1.10Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| C5 | H52 | sing | 1.09Å | 1.10Å | |
| C5 | H53 | sing | 1.09Å | 1.10Å | |
| C6 | N7 | sing | 1.35Å | 1.38Å | |
| C6 | O10 | doub | 1.21Å | 1.22Å | |
| N7 | C8 | sing | 1.40Å | 1.36Å | |
| N7 | H7 | sing | 0.97Å | 1.00Å | |
| C8 | C9 | doub | 1.34Å | 1.34Å | |
| C8 | C11 | sing | 1.47Å | 1.52Å | |
| C9 | C14 | sing | 1.51Å | 1.49Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | O12 | sing | 1.35Å | 1.23Å | |
| C11 | O13 | doub | 1.22Å | 1.22Å | |
| O12 | H12 | sing | 0.97Å | 0.95Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C16 | C17 | sing | 1.53Å | 23.40Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C17 | S | sing | 1.81Å | 0.00Å | |
| C17 | H171 | sing | 1.09Å | 0.00Å | |
| C17 | H172 | sing | 1.09Å | 0.00Å | |
| C18 | C19 | sing | 1.53Å | 0.00Å | |
| C18 | S | sing | 1.81Å | 0.00Å | |
| C18 | H181 | sing | 1.09Å | 0.00Å | |
| C18 | H182 | sing | 1.09Å | 0.00Å | |
| C19 | C20 | sing | 1.51Å | 0.00Å | |
| C19 | N21 | sing | 1.47Å | 0.00Å | |
| C19 | H19 | sing | 1.09Å | 0.00Å | |
| C20 | O22 | sing | 1.34Å | 0.00Å | |
| C20 | O23 | doub | 1.21Å | 0.00Å | |
| O22 | H22 | sing | 0.97Å | 0.00Å | |
| N21 | H211 | sing | 1.01Å | 0.00Å | |
| N21 | H122 | sing | 1.01Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 59.8° | 60.0° |
| C2 | C1 | H11 | 131.0° | 117.4° |
| C2 | C1 | H12A | 136.1° | 117.5° |
| C1 | C2 | C3 | 60.3° | 60.0° |
| C1 | C2 | C6 | 119.3° | 117.5° |
| C1 | C2 | H2 | 135.1° | 117.6° |
| C3 | C1 | H11 | 131.0° | 117.5° |
| C3 | C1 | H12A | 136.1° | 117.5° |
| C1 | C3 | C2 | 60.0° | 60.0° |
| C1 | C3 | C4 | 118.0° | 117.5° |
| C1 | C3 | C5 | 118.3° | 117.5° |
| H11 | C1 | H12A | 74.5° | 115.6° |
| C3 | C2 | C6 | 119.8° | 117.5° |
| C3 | C2 | H2 | 134.7° | 117.5° |
| C2 | C3 | C4 | 119.0° | 117.5° |
| C2 | C3 | C5 | 117.7° | 117.5° |
| C6 | C2 | H2 | 90.5° | 115.5° |
| C2 | C6 | N7 | 116.8° | 120.0° |
| C2 | C6 | O10 | 121.5° | 120.0° |
| C4 | C3 | C5 | 113.8° | 115.5° |
| C3 | C4 | H41 | 109.5° | 109.5° |
| C3 | C4 | H42 | 109.4° | 109.4° |
| C3 | C4 | H43 | 109.5° | 109.4° |
| C3 | C5 | H51 | 109.5° | 109.5° |
| C3 | C5 | H52 | 109.5° | 109.4° |
| C3 | C5 | H53 | 109.4° | 109.5° |
| H41 | C4 | H42 | 109.5° | 109.5° |
| H41 | C4 | H43 | 109.4° | 109.5° |
| H42 | C4 | H43 | 109.5° | 109.4° |
| H51 | C5 | H52 | 109.5° | 109.5° |
| H51 | C5 | H53 | 109.5° | 109.5° |
| H52 | C5 | H53 | 109.5° | 109.5° |
| N7 | C6 | O10 | 121.7° | 120.0° |
| C6 | N7 | C8 | 123.6° | 120.0° |
| C6 | N7 | H7 | 118.2° | 120.0° |
| C8 | N7 | H7 | 118.2° | 120.0° |
| N7 | C8 | C9 | 121.1° | 120.0° |
| N7 | C8 | C11 | 121.2° | 120.0° |
| C9 | C8 | C11 | 117.7° | 120.0° |
| C8 | C9 | C14 | 123.8° | 120.0° |
| C8 | C9 | H9 | 118.1° | 120.0° |
| C8 | C11 | O12 | 120.3° | 120.0° |
| C8 | C11 | O13 | 120.1° | 120.0° |
| C14 | C9 | H9 | 118.1° | 120.0° |
| C9 | C14 | C15 | 108.4° | 109.4° |
| C9 | C14 | H141 | 109.8° | 109.4° |
| C9 | C14 | H142 | 110.1° | 109.5° |
| O12 | C11 | O13 | 119.6° | 120.0° |
| C11 | O12 | H12 | 109.5° | 117.0° |
| C15 | C14 | H141 | 109.9° | 109.5° |
| C15 | C14 | H142 | 110.1° | 109.5° |
| C14 | C15 | C16 | 109.9° | 109.4° |
| C14 | C15 | H151 | 109.3° | 109.4° |
| C14 | C15 | H152 | 109.2° | 109.4° |
| H141 | C14 | H142 | 108.6° | 109.5° |
| C16 | C15 | H151 | 109.3° | 109.5° |
| C16 | C15 | H152 | 109.2° | 109.5° |
| C15 | C16 | C17 | 22.2° | 109.4° |
| C15 | C16 | H161 | 158.6° | 109.5° |
| C15 | C16 | H162 | 159.5° | 109.5° |
| H151 | C15 | H152 | 109.9° | 109.5° |
| C17 | C16 | H161 | 158.6° | 109.4° |
| C17 | C16 | H162 | 159.5° | 109.5° |
| C16 | C17 | S | 90.0° | 109.5° |
| C16 | C17 | H171 | 90.0° | 109.5° |
| C16 | C17 | H172 | 90.0° | 109.5° |
| H161 | C16 | H162 | 35.8° | 109.5° |
| S | C17 | H171 | 90.0° | 109.4° |
| S | C17 | H172 | 90.0° | 109.4° |
| C17 | S | C18 | 90.0° | 103.0° |
| H171 | C17 | H172 | 90.0° | 109.5° |
| C19 | C18 | S | 90.0° | 109.5° |
| C19 | C18 | H181 | 90.0° | 109.5° |
| C19 | C18 | H182 | 90.0° | 109.5° |
| C18 | C19 | C20 | 90.0° | 109.4° |
| C18 | C19 | N21 | 90.0° | 109.5° |
| C18 | C19 | H19 | 90.0° | 109.5° |
| S | C18 | H181 | 90.0° | 109.5° |
| S | C18 | H182 | 90.0° | 109.5° |
| H181 | C18 | H182 | 90.0° | 109.5° |
| C20 | C19 | N21 | 90.0° | 109.5° |
| C20 | C19 | H19 | 90.0° | 109.5° |
| C19 | C20 | O22 | 90.0° | 120.0° |
| C19 | C20 | O23 | 90.0° | 120.0° |
| N21 | C19 | H19 | 90.0° | 109.5° |
| C19 | N21 | H211 | 90.0° | 111.0° |
| C19 | N21 | H122 | 90.0° | 111.0° |
| O22 | C20 | O23 | 90.0° | 120.0° |
| C20 | O22 | H22 | 90.0° | 117.0° |
| H211 | N21 | H122 | 90.0° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | H11 | 120.0° | 107.4° |
| C2 | C1 | C3 | H12A | 126.7° | 107.5° |
| C2 | C1 | H11 | H12A | 138.7° | 145.6° |
| C1 | C2 | C3 | C6 | 108.8° | 107.5° |
| C1 | C2 | C3 | H2 | 125.6° | 107.5° |
| C1 | C2 | C6 | H2 | 144.9° | 145.7° |
| C2 | C1 | C3 | C4 | 109.1° | 107.6° |
| C2 | C1 | C3 | C5 | 107.4° | 107.5° |
| C1 | C2 | C6 | N7 | 171.1° | 111.4° |
| C1 | C2 | C6 | O10 | 8.5° | 68.6° |
| C3 | C1 | H11 | H12A | 138.6° | 145.8° |
| C1 | C3 | C4 | C5 | 145.1° | 145.6° |
| C1 | C3 | C4 | H41 | 119.6° | 8.7° |
| C1 | C3 | C4 | H42 | 0.4° | 128.7° |
| C1 | C3 | C4 | H43 | 120.4° | 111.4° |
| C1 | C3 | C5 | H51 | 61.1° | 111.3° |
| C1 | C3 | C5 | H52 | 178.9° | 128.6° |
| C1 | C3 | C5 | H53 | 58.9° | 8.7° |
| H11 | C1 | C2 | C6 | 130.3° | 145.0° |
| H11 | C1 | C2 | H2 | 5.0° | 0.0° |
| H11 | C1 | C3 | C4 | 130.9° | 145.0° |
| H11 | C1 | C3 | C5 | 12.7° | 0.1° |
| H12A | C1 | C2 | C6 | 17.0° | 0.1° |
| H12A | C1 | C2 | H2 | 108.3° | 145.0° |
| H12A | C1 | C3 | C4 | 17.6° | 0.1° |
| H12A | C1 | C3 | C5 | 125.9° | 145.0° |
| C3 | C2 | C6 | H2 | 144.7° | 145.7° |
| C2 | C3 | C4 | C5 | 145.5° | 145.7° |
| C2 | C3 | C4 | H41 | 171.1° | 60.0° |
| C2 | C3 | C4 | H42 | 68.9° | 60.1° |
| C2 | C3 | C4 | H43 | 51.1° | 180.0° |
| C2 | C3 | C5 | H51 | 130.1° | 180.0° |
| C2 | C3 | C5 | H52 | 109.9° | 60.0° |
| C2 | C3 | C5 | H53 | 10.1° | 60.0° |
| C3 | C2 | C6 | N7 | 118.4° | 180.0° |
| C3 | C2 | C6 | O10 | 61.9° | 0.0° |
| C6 | C2 | C3 | C4 | 1.3° | 0.0° |
| C6 | C2 | C3 | C5 | 142.8° | 145.0° |
| C2 | C6 | N7 | O10 | 179.7° | 180.0° |
| C2 | C6 | N7 | C8 | 179.8° | 175.0° |
| C2 | C6 | N7 | H7 | 0.3° | 5.0° |
| H2 | C2 | C3 | C4 | 126.9° | 145.0° |
| H2 | C2 | C3 | C5 | 17.2° | 0.1° |
| H2 | C2 | C6 | N7 | 26.3° | 34.3° |
| H2 | C2 | C6 | O10 | 153.4° | 145.7° |
| C3 | C4 | H41 | H42 | 120.0° | 120.0° |
| C3 | C4 | H41 | H43 | 120.0° | 120.0° |
| C3 | C4 | H42 | H43 | 120.0° | 119.9° |
| C4 | C3 | C5 | H51 | 83.9° | 34.3° |
| C4 | C3 | C5 | H52 | 36.1° | 85.8° |
| C4 | C3 | C5 | H53 | 156.1° | 154.3° |
| C5 | C3 | C4 | H41 | 25.5° | 154.3° |
| C5 | C3 | C4 | H42 | 145.5° | 85.7° |
| C5 | C3 | C4 | H43 | 94.4° | 34.2° |
| C3 | C5 | H51 | H52 | 120.0° | 120.0° |
| C3 | C5 | H51 | H53 | 120.0° | 120.0° |
| C3 | C5 | H52 | H53 | 120.0° | 120.0° |
| H41 | C4 | H42 | H43 | 120.0° | 120.1° |
| H51 | C5 | H52 | H53 | 120.0° | 120.0° |
| C6 | N7 | C8 | H7 | 180.0° | 180.0° |
| C6 | N7 | C8 | C9 | 124.9° | 120.5° |
| C6 | N7 | C8 | C11 | 55.3° | 59.5° |
| O10 | C6 | N7 | C8 | 0.1° | 5.0° |
| O10 | C6 | N7 | H7 | 179.9° | 175.0° |
| N7 | C8 | C9 | C11 | 179.9° | 179.9° |
| N7 | C8 | C9 | C14 | 0.2° | 5.1° |
| N7 | C8 | C9 | H9 | 179.8° | 174.9° |
| N7 | C8 | C11 | O12 | 142.7° | 175.6° |
| N7 | C8 | C11 | O13 | 37.6° | 4.4° |
| H7 | N7 | C8 | C9 | 55.1° | 59.6° |
| H7 | N7 | C8 | C11 | 124.8° | 120.5° |
| C8 | C9 | C14 | H9 | 180.0° | 180.0° |
| C9 | C8 | C11 | O12 | 37.5° | 4.4° |
| C9 | C8 | C11 | O13 | 142.2° | 175.6° |
| C8 | C9 | C14 | C15 | 114.7° | 125.3° |
| C8 | C9 | C14 | H141 | 125.3° | 114.8° |
| C8 | C9 | C14 | H142 | 5.8° | 5.3° |
| C11 | C8 | C9 | C14 | 180.0° | 174.8° |
| C11 | C8 | C9 | H9 | 0.0° | 5.2° |
| C8 | C11 | O12 | O13 | 179.7° | 180.0° |
| C8 | C11 | O12 | H12 | 179.7° | 180.0° |
| C9 | C14 | C15 | H141 | 120.0° | 119.9° |
| C9 | C14 | C15 | H142 | 120.5° | 120.0° |
| C9 | C14 | H141 | H142 | 120.5° | 120.0° |
| C9 | C14 | C15 | C16 | 166.7° | 180.0° |
| C9 | C14 | C15 | H151 | 73.3° | 60.0° |
| C9 | C14 | C15 | H152 | 46.9° | 60.0° |
| H9 | C9 | C14 | C15 | 65.3° | 54.8° |
| H9 | C9 | C14 | H141 | 54.7° | 65.2° |
| H9 | C9 | C14 | H142 | 174.2° | 174.8° |
| O13 | C11 | O12 | H12 | 0.0° | 0.0° |
| C15 | C14 | H141 | H142 | 120.4° | 120.0° |
| C14 | C15 | C16 | H151 | 120.0° | 120.0° |
| C14 | C15 | C16 | H152 | 119.8° | 120.0° |
| C14 | C15 | H151 | H152 | 119.8° | 119.9° |
| C14 | C15 | C16 | C17 | 64.0° | 180.0° |
| C14 | C15 | C16 | H161 | 176.0° | 60.0° |
| C14 | C15 | C16 | H162 | 57.6° | 60.0° |
| H141 | C14 | C15 | C16 | 46.7° | 60.0° |
| H141 | C14 | C15 | H151 | 166.7° | 179.9° |
| H141 | C14 | C15 | H152 | 73.1° | 60.0° |
| H142 | C14 | C15 | C16 | 72.8° | 60.0° |
| H142 | C14 | C15 | H151 | 47.1° | 60.0° |
| H142 | C14 | C15 | H152 | 167.4° | 180.0° |
| C16 | C15 | H151 | H152 | 119.8° | 120.1° |
| C15 | C16 | C17 | H161 | 120.0° | 120.0° |
| C15 | C16 | C17 | H162 | 121.7° | 120.0° |
| C15 | C16 | H161 | H162 | 148.2° | 120.0° |
| C15 | C16 | C17 | S | 90.0° | 180.0° |
| C15 | C16 | C17 | H171 | 90.0° | 60.0° |
| C15 | C16 | C17 | H172 | 90.0° | 60.0° |
| H151 | C15 | C16 | C17 | 56.0° | 60.0° |
| H151 | C15 | C16 | H161 | 64.0° | 180.0° |
| H151 | C15 | C16 | H162 | 177.6° | 60.0° |
| H152 | C15 | C16 | C17 | 176.2° | 60.0° |
| H152 | C15 | C16 | H161 | 56.2° | 59.9° |
| H152 | C15 | C16 | H162 | 62.2° | 180.0° |
| C17 | C16 | H161 | H162 | 148.2° | 120.0° |
| C16 | C17 | S | H171 | 90.0° | 120.0° |
| C16 | C17 | S | H172 | 90.0° | 120.0° |
| C16 | C17 | H171 | H172 | 90.0° | 120.1° |
| C16 | C17 | S | C18 | 90.0° | 180.0° |
| H161 | C16 | C17 | S | 90.0° | 60.0° |
| H161 | C16 | C17 | H171 | 90.0° | 179.9° |
| H161 | C16 | C17 | H172 | 90.0° | 60.0° |
| H162 | C16 | C17 | S | 90.0° | 60.0° |
| H162 | C16 | C17 | H171 | 90.0° | 60.0° |
| H162 | C16 | C17 | H172 | 90.0° | 180.0° |
| S | C17 | H171 | H172 | 90.0° | 120.0° |
| C17 | S | C18 | C19 | 90.0° | 180.0° |
| C17 | S | C18 | H181 | 90.0° | 60.0° |
| C17 | S | C18 | H182 | 90.0° | 60.0° |
| H171 | C17 | S | C18 | 90.0° | 60.0° |
| H172 | C17 | S | C18 | 90.0° | 60.0° |
| C19 | C18 | S | H181 | 90.0° | 120.0° |
| C19 | C18 | S | H182 | 90.0° | 120.0° |
| C19 | C18 | H181 | H182 | 90.0° | 120.0° |
| C18 | C19 | C20 | N21 | 90.0° | 120.0° |
| C18 | C19 | C20 | H19 | 90.0° | 120.0° |
| C18 | C19 | N21 | H19 | 90.0° | 120.0° |
| C18 | C19 | C20 | O22 | 90.0° | 80.0° |
| C18 | C19 | C20 | O23 | 90.0° | 100.0° |
| C18 | C19 | N21 | H211 | 90.0° | 176.1° |
| C18 | C19 | N21 | H122 | 90.0° | 60.0° |
| S | C18 | H181 | H182 | 90.0° | 120.0° |
| S | C18 | C19 | C20 | 90.0° | 180.0° |
| S | C18 | C19 | N21 | 90.0° | 60.0° |
| S | C18 | C19 | H19 | 90.0° | 60.0° |
| H181 | C18 | C19 | C20 | 90.0° | 60.0° |
| H181 | C18 | C19 | N21 | 90.0° | 60.0° |
| H181 | C18 | C19 | H19 | 90.0° | 180.0° |
| H182 | C18 | C19 | C20 | 90.0° | 60.0° |
| H182 | C18 | C19 | N21 | 90.0° | 180.0° |
| H182 | C18 | C19 | H19 | 90.0° | 60.0° |
| C20 | C19 | N21 | H19 | 90.0° | 120.0° |
| C19 | C20 | O22 | O23 | 90.0° | 180.0° |
| C19 | C20 | O22 | H22 | 90.0° | 180.0° |
| C20 | C19 | N21 | H211 | 90.0° | 64.0° |
| C20 | C19 | N21 | H122 | 90.0° | 60.0° |
| N21 | C19 | C20 | O22 | 90.0° | 160.0° |
| N21 | C19 | C20 | O23 | 90.0° | 20.0° |
| C19 | N21 | H211 | H122 | 90.0° | 123.9° |
| H19 | C19 | C20 | O22 | 90.0° | 40.0° |
| H19 | C19 | C20 | O23 | 90.0° | 140.0° |
| H19 | C19 | N21 | H211 | 90.0° | 56.1° |
| H19 | C19 | N21 | H122 | 90.0° | 180.0° |
| O23 | C20 | O22 | H22 | 90.0° | 0.0° |
