ITY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C07 | C05 | sing | 1.53Å | 1.52Å | |
| C03 | C05 | sing | 1.53Å | 1.52Å | |
| C03 | C04 | sing | 1.53Å | 1.52Å | |
| C04 | C06 | sing | 1.53Å | 1.52Å | |
| C06 | C10 | sing | 1.47Å | 1.52Å | |
| C10 | C13 | trip | 1.17Å | 1.17Å | |
| C13 | C15 | sing | 1.47Å | 1.52Å | |
| C15 | C18 | sing | 1.47Å | 1.52Å | |
| C18 | C21 | trip | 1.17Å | 1.18Å | |
| C21 | C19 | sing | 1.47Å | 1.51Å | |
| C19 | C22 | sing | 1.47Å | 1.51Å | |
| C22 | C20 | trip | 1.17Å | 1.17Å | |
| C20 | C17 | sing | 1.47Å | 1.51Å | |
| C08 | C11 | sing | 1.53Å | 1.53Å | |
| C08 | C09 | sing | 1.53Å | 1.54Å | |
| C11 | C14 | sing | 1.47Å | 1.51Å | |
| C14 | C16 | trip | 1.17Å | 1.17Å | |
| C16 | C17 | sing | 1.47Å | 1.52Å | |
| C09 | C12 | sing | 1.51Å | 1.53Å | |
| C12 | O01 | doub | 1.21Å | 1.27Å | |
| C12 | O02 | sing | 1.34Å | 1.25Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C07 | H073 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| O02 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | C05 | C03 | 107.0° | 109.5° |
| C07 | C05 | H051 | 110.1° | 109.5° |
| C07 | C05 | H052 | 110.1° | 109.5° |
| C05 | C07 | H071 | 109.5° | 109.5° |
| C05 | C07 | H073 | 109.5° | 109.5° |
| C05 | C07 | H072 | 109.5° | 109.5° |
| C05 | C03 | C04 | 110.2° | 109.5° |
| C05 | C03 | H032 | 109.3° | 109.5° |
| C05 | C03 | H031 | 109.3° | 109.4° |
| C03 | C05 | H051 | 110.1° | 109.5° |
| C03 | C05 | H052 | 110.1° | 109.4° |
| C03 | C04 | C06 | 107.4° | 109.5° |
| C04 | C03 | H032 | 109.3° | 109.5° |
| C04 | C03 | H031 | 109.3° | 109.5° |
| C03 | C04 | H041 | 110.0° | 109.5° |
| C03 | C04 | H042 | 110.0° | 109.5° |
| C04 | C06 | C10 | 109.6° | 109.5° |
| C06 | C04 | H041 | 110.0° | 109.5° |
| C06 | C04 | H042 | 110.0° | 109.5° |
| C04 | C06 | H062 | 109.5° | 109.4° |
| C04 | C06 | H061 | 109.5° | 109.5° |
| C06 | C10 | C13 | 178.3° | 180.0° |
| C10 | C06 | H062 | 109.5° | 109.5° |
| C10 | C06 | H061 | 109.4° | 109.5° |
| C10 | C13 | C15 | 177.9° | 180.0° |
| C13 | C15 | C18 | 107.3° | 109.5° |
| C13 | C15 | H152 | 110.0° | 109.4° |
| C13 | C15 | H151 | 110.0° | 109.5° |
| C15 | C18 | C21 | 178.2° | 180.0° |
| C18 | C15 | H152 | 110.0° | 109.5° |
| C18 | C15 | H151 | 110.0° | 109.5° |
| C18 | C21 | C19 | 178.3° | 180.0° |
| C21 | C19 | C22 | 109.3° | 109.4° |
| C21 | C19 | H191 | 109.5° | 109.5° |
| C21 | C19 | H192 | 109.5° | 109.4° |
| C19 | C22 | C20 | 173.9° | 180.0° |
| C22 | C19 | H191 | 109.5° | 109.5° |
| C22 | C19 | H192 | 109.5° | 109.5° |
| C22 | C20 | C17 | 174.2° | 180.0° |
| C20 | C17 | C16 | 109.1° | 109.5° |
| C20 | C17 | H171 | 109.5° | 109.5° |
| C20 | C17 | H172 | 109.5° | 109.5° |
| C11 | C08 | C09 | 113.3° | 109.4° |
| C08 | C11 | C14 | 108.9° | 109.5° |
| C11 | C08 | H082 | 108.5° | 109.5° |
| C11 | C08 | H081 | 108.5° | 109.5° |
| C08 | C11 | H112 | 109.6° | 109.5° |
| C08 | C11 | H111 | 109.6° | 109.5° |
| C08 | C09 | C12 | 113.3° | 109.5° |
| C09 | C08 | H082 | 108.5° | 109.5° |
| C09 | C08 | H081 | 108.5° | 109.4° |
| C08 | C09 | H091 | 108.5° | 109.4° |
| C08 | C09 | H092 | 108.5° | 109.5° |
| C11 | C14 | C16 | 176.7° | 179.9° |
| C14 | C11 | H112 | 109.6° | 109.4° |
| C14 | C11 | H111 | 109.6° | 109.5° |
| C14 | C16 | C17 | 176.3° | 179.9° |
| C16 | C17 | H171 | 109.6° | 109.5° |
| C16 | C17 | H172 | 109.6° | 109.4° |
| C09 | C12 | O01 | 122.0° | 120.0° |
| C09 | C12 | O02 | 117.9° | 120.0° |
| C12 | C09 | H091 | 108.5° | 109.5° |
| C12 | C09 | H092 | 108.5° | 109.5° |
| O01 | C12 | O02 | 120.0° | 120.0° |
| C12 | O02 | H1 | 109.5° | 116.9° |
| H032 | C03 | H031 | 109.5° | 109.4° |
| H041 | C04 | H042 | 109.5° | 109.4° |
| H051 | C05 | H052 | 109.4° | 109.4° |
| H062 | C06 | H061 | 109.4° | 109.5° |
| H071 | C07 | H073 | 109.5° | 109.4° |
| H071 | C07 | H072 | 109.5° | 109.5° |
| H073 | C07 | H072 | 109.5° | 109.4° |
| H082 | C08 | H081 | 109.5° | 109.5° |
| H091 | C09 | H092 | 109.5° | 109.4° |
| H112 | C11 | H111 | 109.4° | 109.5° |
| H152 | C15 | H151 | 109.5° | 109.5° |
| H171 | C17 | H172 | 109.5° | 109.5° |
| H191 | C19 | H192 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C07 | C05 | C03 | H051 | 119.6° | 120.0° |
| C07 | C05 | C03 | H052 | 119.6° | 120.0° |
| C07 | C05 | C03 | C04 | 171.3° | 180.0° |
| C07 | C05 | C03 | H032 | 51.2° | 59.9° |
| C07 | C05 | C03 | H031 | 68.6° | 60.0° |
| C07 | C05 | H051 | H052 | 121.1° | 120.0° |
| C05 | C07 | H071 | H073 | 120.0° | 120.0° |
| C05 | C07 | H071 | H072 | 120.0° | 120.1° |
| C05 | C07 | H073 | H072 | 120.0° | 120.0° |
| C05 | C03 | C04 | H032 | 120.1° | 120.0° |
| C05 | C03 | C04 | H031 | 120.1° | 120.0° |
| C05 | C03 | C04 | C06 | 157.9° | 180.0° |
| C05 | C03 | H032 | H031 | 119.6° | 119.9° |
| C05 | C03 | C04 | H041 | 38.2° | 60.0° |
| C05 | C03 | C04 | H042 | 82.4° | 59.9° |
| C03 | C05 | H051 | H052 | 121.1° | 120.0° |
| C03 | C05 | C07 | H071 | 180.0° | 60.0° |
| C03 | C05 | C07 | H073 | 60.0° | 60.0° |
| C03 | C05 | C07 | H072 | 60.0° | 180.0° |
| C03 | C04 | C06 | H041 | 119.7° | 120.0° |
| C03 | C04 | C06 | H042 | 119.7° | 120.0° |
| C03 | C04 | C06 | C10 | 175.2° | 180.0° |
| C04 | C03 | H032 | H031 | 119.7° | 120.0° |
| C03 | C04 | H041 | H042 | 120.9° | 120.0° |
| C04 | C03 | C05 | H051 | 69.1° | 60.0° |
| C04 | C03 | C05 | H052 | 51.7° | 60.0° |
| C03 | C04 | C06 | H062 | 64.7° | 60.0° |
| C03 | C04 | C06 | H061 | 55.2° | 60.0° |
| C04 | C06 | C10 | H062 | 120.0° | 119.9° |
| C04 | C06 | C10 | H061 | 120.0° | 120.0° |
| C04 | C06 | C10 | C13 | 141.8° | 144.3° |
| C06 | C04 | C03 | H032 | 82.0° | 60.0° |
| C06 | C04 | C03 | H031 | 37.8° | 60.0° |
| C06 | C04 | H041 | H042 | 121.0° | 120.0° |
| C04 | C06 | H062 | H061 | 120.0° | 120.0° |
| C06 | C10 | C13 | C15 | 27.8° | 78.8° |
| C10 | C06 | C04 | H041 | 55.5° | 60.0° |
| C10 | C06 | C04 | H042 | 65.1° | 60.0° |
| C10 | C06 | H062 | H061 | 119.9° | 120.1° |
| C10 | C13 | C15 | C18 | 109.5° | 43.1° |
| C13 | C10 | C06 | H062 | 98.2° | 95.8° |
| C13 | C10 | C06 | H061 | 21.7° | 24.3° |
| C10 | C13 | C15 | H152 | 130.9° | 163.1° |
| C10 | C13 | C15 | H151 | 10.2° | 77.0° |
| C13 | C15 | C18 | H152 | 119.6° | 120.0° |
| C13 | C15 | C18 | H151 | 119.7° | 120.0° |
| C13 | C15 | C18 | C21 | 88.3° | 87.2° |
| C13 | C15 | H152 | H151 | 121.0° | 120.0° |
| C15 | C18 | C21 | C19 | 37.6° | 180.0° |
| C18 | C15 | H152 | H151 | 121.0° | 120.0° |
| C18 | C21 | C19 | C22 | 179.2° | 87.2° |
| C21 | C18 | C15 | H152 | 31.3° | 32.8° |
| C21 | C18 | C15 | H151 | 152.0° | 152.8° |
| C18 | C21 | C19 | H191 | 59.2° | 32.8° |
| C18 | C21 | C19 | H192 | 60.8° | 152.8° |
| C21 | C19 | C22 | H191 | 120.0° | 120.0° |
| C21 | C19 | C22 | H192 | 120.0° | 120.0° |
| C21 | C19 | C22 | C20 | 162.6° | 171.1° |
| C21 | C19 | H191 | H192 | 120.1° | 120.0° |
| C19 | C22 | C20 | C17 | 35.3° | 11.1° |
| C22 | C19 | H191 | H192 | 120.0° | 120.0° |
| C22 | C20 | C17 | C16 | 157.7° | 122.3° |
| C22 | C20 | C17 | H171 | 82.4° | 2.2° |
| C22 | C20 | C17 | H172 | 37.7° | 117.8° |
| C20 | C22 | C19 | H191 | 42.6° | 68.9° |
| C20 | C22 | C19 | H192 | 77.4° | 51.2° |
| C20 | C17 | C16 | C14 | 135.0° | 38.3° |
| C20 | C17 | C16 | H171 | 119.9° | 120.0° |
| C20 | C17 | C16 | H172 | 119.9° | 120.0° |
| C20 | C17 | H171 | H172 | 120.1° | 120.1° |
| C11 | C08 | C09 | H082 | 120.6° | 120.0° |
| C11 | C08 | C09 | H081 | 120.6° | 120.0° |
| C08 | C11 | C14 | H112 | 119.9° | 120.0° |
| C08 | C11 | C14 | H111 | 119.9° | 120.0° |
| C08 | C11 | C14 | C16 | 54.5° | 81.7° |
| C11 | C08 | C09 | C12 | 62.9° | 180.0° |
| C11 | C08 | H082 | H081 | 118.3° | 120.1° |
| C11 | C08 | C09 | H091 | 176.5° | 60.0° |
| C11 | C08 | C09 | H092 | 57.7° | 60.0° |
| C08 | C11 | H112 | H111 | 120.2° | 120.1° |
| C09 | C08 | C11 | C14 | 55.8° | 179.9° |
| C08 | C09 | C12 | H091 | 120.6° | 120.0° |
| C08 | C09 | C12 | H092 | 120.6° | 120.0° |
| C08 | C09 | C12 | O01 | 39.1° | 0.0° |
| C08 | C09 | C12 | O02 | 142.0° | 180.0° |
| C09 | C08 | H082 | H081 | 118.3° | 120.0° |
| C08 | C09 | H091 | H092 | 118.3° | 120.0° |
| C09 | C08 | C11 | H112 | 175.8° | 60.0° |
| C09 | C08 | C11 | H111 | 64.1° | 60.0° |
| C11 | C14 | C16 | C17 | 17.6° | NaN° |
| C14 | C11 | C08 | H082 | 176.4° | 60.0° |
| C14 | C11 | C08 | H081 | 64.7° | 60.0° |
| C14 | C11 | H112 | H111 | 120.3° | 120.0° |
| C16 | C14 | C11 | H112 | 174.4° | 158.3° |
| C16 | C14 | C11 | H111 | 65.5° | 38.3° |
| C14 | C16 | C17 | H171 | 15.1° | 81.7° |
| C14 | C16 | C17 | H172 | 105.1° | 158.3° |
| C16 | C17 | H171 | H172 | 120.2° | 119.9° |
| C09 | C12 | O01 | O02 | 178.9° | 180.0° |
| C12 | C09 | C08 | H082 | 57.7° | 60.0° |
| C12 | C09 | C08 | H081 | 176.5° | 60.0° |
| C12 | C09 | H091 | H092 | 118.2° | 120.0° |
| C09 | C12 | O02 | H1 | 178.9° | 180.0° |
| O01 | C12 | C09 | H091 | 81.5° | 120.0° |
| O01 | C12 | C09 | H092 | 159.7° | 120.0° |
| O01 | C12 | O02 | H1 | 0.0° | 0.0° |
| O02 | C12 | C09 | H091 | 97.4° | 60.0° |
| O02 | C12 | C09 | H092 | 21.4° | 60.0° |
| H032 | C03 | C04 | H041 | 158.4° | 60.1° |
| H032 | C03 | C04 | H042 | 37.7° | 180.0° |
| H032 | C03 | C05 | H051 | 170.8° | 180.0° |
| H032 | C03 | C05 | H052 | 68.5° | 60.1° |
| H031 | C03 | C04 | H041 | 81.8° | 179.9° |
| H031 | C03 | C04 | H042 | 157.5° | 60.0° |
| H031 | C03 | C05 | H051 | 51.0° | 60.0° |
| H031 | C03 | C05 | H052 | 171.8° | 180.0° |
| H041 | C04 | C06 | H062 | 175.6° | 180.0° |
| H041 | C04 | C06 | H061 | 64.5° | 60.0° |
| H042 | C04 | C06 | H062 | 54.9° | 60.0° |
| H042 | C04 | C06 | H061 | 174.9° | 180.0° |
| H051 | C05 | C07 | H071 | 60.4° | 180.0° |
| H051 | C05 | C07 | H073 | 59.7° | 60.0° |
| H051 | C05 | C07 | H072 | 179.7° | 59.9° |
| H052 | C05 | C07 | H071 | 60.4° | 60.1° |
| H052 | C05 | C07 | H073 | 179.6° | 180.0° |
| H052 | C05 | C07 | H072 | 59.6° | 60.0° |
| H071 | C07 | H073 | H072 | 120.0° | 120.0° |
| H082 | C08 | C09 | H091 | 62.9° | 60.0° |
| H082 | C08 | C09 | H092 | 178.2° | 180.0° |
| H082 | C08 | C11 | H112 | 63.7° | 180.0° |
| H082 | C08 | C11 | H111 | 56.5° | 60.0° |
| H081 | C08 | C09 | H091 | 56.0° | 179.9° |
| H081 | C08 | C09 | H092 | 62.9° | 60.0° |
| H081 | C08 | C11 | H112 | 55.2° | 59.9° |
| H081 | C08 | C11 | H111 | 175.3° | 180.0° |
