D9B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C24 | C23 | doub | 1.36Å | 1.47Å | |
| C24 | C17 | sing | 1.42Å | 1.46Å | |
| O16 | C15 | doub | 1.22Å | 1.19Å | |
| C23 | C21 | sing | 1.41Å | 1.51Å | |
| C15 | C17 | sing | 1.47Å | 1.48Å | |
| C15 | N14 | sing | 1.35Å | 1.43Å | |
| C17 | C18 | doub | 1.38Å | 1.51Å | |
| N14 | C13 | sing | 1.40Å | 1.42Å | |
| C13 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C25 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C05 | N06 | sing | 1.46Å | 1.45Å | |
| C05 | C04 | sing | 1.53Å | 1.53Å | |
| C21 | O22 | doub | 1.22Å | 1.18Å | |
| C21 | N19 | sing | 1.35Å | 1.46Å | |
| C11 | N06 | sing | 1.40Å | 1.44Å | |
| C11 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| N06 | C07 | sing | 1.35Å | 1.42Å | |
| C10 | C26 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | O09 | sing | 1.36Å | 1.43Å | |
| C18 | N19 | sing | 1.35Å | 1.44Å | |
| C07 | O08 | doub | 1.22Å | 1.19Å | |
| C07 | O09 | sing | 1.34Å | 1.41Å | |
| N19 | C20 | sing | 1.46Å | 1.44Å | |
| C01 | N02 | sing | 1.47Å | 1.46Å | |
| N02 | C04 | sing | 1.47Å | 1.46Å | |
| N02 | C03 | sing | 1.47Å | 1.46Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C03 | H033 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H203 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| N14 | H141 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C23 | C24 | C17 | 118.4° | 119.0° |
| C24 | C23 | C21 | 119.2° | 119.5° |
| C24 | C23 | H231 | 120.4° | 120.3° |
| C23 | C24 | H241 | 120.8° | 120.5° |
| C24 | C17 | C15 | 118.2° | 120.2° |
| C24 | C17 | C18 | 122.6° | 119.5° |
| C17 | C24 | H241 | 120.8° | 120.6° |
| O16 | C15 | C17 | 118.1° | 120.0° |
| O16 | C15 | N14 | 125.4° | 120.0° |
| C23 | C21 | O22 | 120.8° | 119.7° |
| C23 | C21 | N19 | 120.7° | 120.5° |
| C21 | C23 | H231 | 120.4° | 120.2° |
| C17 | C15 | N14 | 115.7° | 120.0° |
| C15 | C17 | C18 | 118.5° | 120.3° |
| C15 | N14 | C13 | 122.5° | 120.0° |
| C15 | N14 | H141 | 118.8° | 120.0° |
| C17 | C18 | N19 | 118.1° | 120.5° |
| C17 | C18 | H181 | 120.9° | 119.8° |
| N14 | C13 | C12 | 121.1° | 120.0° |
| N14 | C13 | C25 | 116.2° | 120.0° |
| C13 | N14 | H141 | 118.8° | 120.0° |
| C12 | C13 | C25 | 122.0° | 120.0° |
| C13 | C12 | C11 | 118.2° | 119.8° |
| C13 | C12 | H121 | 120.9° | 120.1° |
| C13 | C25 | C26 | 119.9° | 120.2° |
| C13 | C25 | H251 | 120.1° | 119.9° |
| C12 | C11 | N06 | 132.2° | 133.3° |
| C12 | C11 | C10 | 119.2° | 120.1° |
| C11 | C12 | H121 | 120.9° | 120.1° |
| N06 | C05 | C04 | 110.1° | 109.5° |
| C05 | N06 | C11 | 126.4° | 126.3° |
| C05 | N06 | C07 | 126.7° | 126.2° |
| N06 | C05 | H051 | 109.3° | 109.5° |
| N06 | C05 | H052 | 109.3° | 109.5° |
| C05 | C04 | N02 | 112.7° | 109.5° |
| C05 | C04 | H042 | 108.6° | 109.5° |
| C05 | C04 | H041 | 108.7° | 109.4° |
| C04 | C05 | H051 | 109.3° | 109.4° |
| C04 | C05 | H052 | 109.3° | 109.5° |
| O22 | C21 | N19 | 118.5° | 119.7° |
| C21 | N19 | C18 | 120.8° | 121.0° |
| C21 | N19 | C20 | 118.5° | 119.5° |
| N06 | C11 | C10 | 108.5° | 106.6° |
| C11 | N06 | C07 | 106.9° | 107.5° |
| C11 | C10 | C26 | 122.5° | 119.9° |
| C11 | C10 | O09 | 108.2° | 107.3° |
| C25 | C26 | C10 | 118.1° | 120.0° |
| C26 | C25 | H251 | 120.1° | 119.9° |
| C25 | C26 | H261 | 120.9° | 120.0° |
| N06 | C07 | O08 | 126.7° | 125.3° |
| N06 | C07 | O09 | 108.4° | 109.4° |
| C26 | C10 | O09 | 129.3° | 132.9° |
| C10 | C26 | H261 | 121.0° | 120.0° |
| C10 | O09 | C07 | 108.0° | 109.2° |
| C18 | N19 | C20 | 120.6° | 119.5° |
| N19 | C18 | H181 | 120.9° | 119.7° |
| O08 | C07 | O09 | 124.9° | 125.3° |
| N19 | C20 | H202 | 109.5° | 109.5° |
| N19 | C20 | H201 | 109.4° | 109.5° |
| N19 | C20 | H203 | 109.5° | 109.4° |
| C01 | N02 | C04 | 110.7° | 111.0° |
| C01 | N02 | C03 | 108.3° | 111.0° |
| N02 | C01 | H012 | 109.5° | 109.5° |
| N02 | C01 | H011 | 109.5° | 109.4° |
| N02 | C01 | H013 | 109.5° | 109.4° |
| C04 | N02 | C03 | 110.3° | 111.0° |
| N02 | C04 | H042 | 108.7° | 109.5° |
| N02 | C04 | H041 | 108.7° | 109.5° |
| N02 | C03 | H033 | 109.5° | 109.5° |
| N02 | C03 | H032 | 109.5° | 109.4° |
| N02 | C03 | H031 | 109.5° | 109.5° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H033 | C03 | H032 | 109.5° | 109.5° |
| H033 | C03 | H031 | 109.5° | 109.5° |
| H032 | C03 | H031 | 109.4° | 109.5° |
| H042 | C04 | H041 | 109.5° | 109.5° |
| H051 | C05 | H052 | 109.5° | 109.5° |
| H202 | C20 | H201 | 109.5° | 109.5° |
| H202 | C20 | H203 | 109.5° | 109.5° |
| H201 | C20 | H203 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C23 | C24 | C17 | H241 | 180.0° | 179.9° |
| C24 | C23 | C21 | H231 | 180.0° | 180.0° |
| C23 | C24 | C17 | C15 | 173.9° | 180.0° |
| C23 | C24 | C17 | C18 | 3.3° | 0.3° |
| C24 | C23 | C21 | O22 | 177.0° | 180.0° |
| C24 | C23 | C21 | N19 | 0.0° | 0.2° |
| C24 | C17 | C15 | O16 | 19.5° | 179.7° |
| C17 | C24 | C23 | C21 | 1.3° | 0.0° |
| C24 | C17 | C15 | C18 | 170.9° | 179.7° |
| C24 | C17 | C15 | N14 | 170.7° | 0.3° |
| C24 | C17 | C18 | N19 | 4.0° | 0.3° |
| C24 | C17 | C18 | H181 | 176.0° | 179.7° |
| C17 | C24 | C23 | H231 | 178.7° | 180.0° |
| O16 | C15 | C17 | N14 | 169.8° | 180.0° |
| O16 | C15 | C17 | C18 | 151.4° | 0.0° |
| O16 | C15 | N14 | C13 | 0.8° | 5.3° |
| O16 | C15 | N14 | H141 | 179.1° | 174.7° |
| C23 | C21 | O22 | N19 | 177.1° | 179.8° |
| C23 | C21 | N19 | C18 | 0.7° | 0.2° |
| C23 | C21 | N19 | C20 | 178.0° | 179.7° |
| C21 | C23 | C24 | H241 | 178.7° | 180.0° |
| C17 | C15 | N14 | C13 | 169.8° | 174.7° |
| C15 | C17 | C18 | N19 | 174.5° | 180.0° |
| C15 | C17 | C18 | H181 | 5.5° | 0.1° |
| C15 | C17 | C24 | H241 | 6.2° | 0.1° |
| C17 | C15 | N14 | H141 | 10.1° | 5.3° |
| N14 | C15 | C17 | C18 | 18.4° | 180.0° |
| C15 | N14 | C13 | H141 | 180.0° | 180.0° |
| C15 | N14 | C13 | C12 | 12.5° | 33.4° |
| C15 | N14 | C13 | C25 | 176.1° | 146.7° |
| C17 | C18 | N19 | C21 | 2.6° | 0.0° |
| C17 | C18 | N19 | H181 | 180.0° | 180.0° |
| C17 | C18 | N19 | C20 | 179.8° | 180.0° |
| C18 | C17 | C24 | H241 | 176.7° | 179.8° |
| N14 | C13 | C12 | C25 | 170.9° | 180.0° |
| N14 | C13 | C12 | C11 | 174.9° | 180.0° |
| N14 | C13 | C25 | C26 | 175.6° | 179.6° |
| N14 | C13 | C12 | H121 | 5.1° | 0.0° |
| N14 | C13 | C25 | H251 | 4.4° | 0.0° |
| C13 | C12 | C11 | H121 | 180.0° | 180.0° |
| C13 | C12 | C11 | N06 | 177.9° | 179.9° |
| C13 | C12 | C11 | C10 | 1.6° | 0.1° |
| C12 | C13 | C25 | C26 | 4.3° | 0.4° |
| C12 | C13 | C25 | H251 | 175.7° | 180.0° |
| C12 | C13 | N14 | H141 | 167.4° | 146.6° |
| C25 | C13 | C12 | C11 | 4.0° | 0.0° |
| C13 | C25 | C26 | H251 | 180.0° | 179.6° |
| C13 | C25 | C26 | C10 | 2.0° | 0.7° |
| C25 | C13 | C12 | H121 | 176.0° | 180.0° |
| C13 | C25 | C26 | H261 | 178.0° | 179.7° |
| C25 | C13 | N14 | H141 | 4.0° | 33.3° |
| C12 | C11 | N06 | C05 | 1.0° | 0.1° |
| C12 | C11 | N06 | C10 | 179.6° | 180.0° |
| C12 | C11 | N06 | C07 | 179.6° | 179.9° |
| C12 | C11 | C10 | C26 | 0.5° | 0.2° |
| C12 | C11 | C10 | O09 | 179.7° | 179.9° |
| N06 | C05 | C04 | H051 | 120.1° | 120.0° |
| N06 | C05 | C04 | H052 | 120.1° | 120.0° |
| C05 | N06 | C11 | C07 | 179.4° | 180.0° |
| C05 | N06 | C11 | C10 | 179.4° | 179.9° |
| C05 | N06 | C07 | O08 | 0.6° | 0.0° |
| C05 | N06 | C07 | O09 | 179.4° | 179.7° |
| N06 | C05 | C04 | N02 | 167.9° | 180.0° |
| N06 | C05 | C04 | H042 | 71.6° | 60.0° |
| N06 | C05 | C04 | H041 | 47.4° | 60.0° |
| N06 | C05 | H051 | H052 | 119.7° | 120.0° |
| C04 | C05 | N06 | C11 | 82.8° | 90.0° |
| C04 | C05 | N06 | C07 | 96.5° | 90.0° |
| C05 | C04 | N02 | C01 | 66.6° | 66.1° |
| C05 | C04 | N02 | H042 | 120.5° | 120.0° |
| C05 | C04 | N02 | H041 | 120.5° | 120.0° |
| C05 | C04 | N02 | C03 | 173.6° | 170.0° |
| C05 | C04 | H042 | H041 | 118.5° | 119.9° |
| C04 | C05 | H051 | H052 | 119.7° | 120.0° |
| O22 | C21 | N19 | C18 | 176.4° | 180.0° |
| O22 | C21 | N19 | C20 | 0.8° | 0.1° |
| O22 | C21 | C23 | H231 | 2.9° | 0.0° |
| C21 | N19 | C18 | C20 | 177.2° | 179.9° |
| C21 | N19 | C18 | H181 | 177.4° | 179.9° |
| C21 | N19 | C20 | H202 | 180.0° | 90.0° |
| C21 | N19 | C20 | H201 | 60.0° | 30.1° |
| C21 | N19 | C20 | H203 | 60.0° | 150.0° |
| N19 | C21 | C23 | H231 | 180.0° | 179.7° |
| N06 | C11 | C10 | C26 | 179.8° | 179.8° |
| N06 | C11 | C10 | O09 | 0.0° | 0.1° |
| C11 | N06 | C07 | O08 | 180.0° | 180.0° |
| C11 | N06 | C07 | O09 | 0.1° | 0.2° |
| C11 | N06 | C05 | H051 | 37.3° | 30.0° |
| C11 | N06 | C05 | H052 | 157.1° | 150.0° |
| N06 | C11 | C12 | H121 | 2.0° | 0.1° |
| C11 | C10 | C26 | C25 | 0.3° | 0.6° |
| C10 | C11 | N06 | C07 | 0.0° | 0.1° |
| C11 | C10 | C26 | O09 | 179.8° | 179.7° |
| C11 | C10 | O09 | C07 | 0.0° | 0.2° |
| C10 | C11 | C12 | H121 | 178.4° | 179.9° |
| C11 | C10 | C26 | H261 | 179.7° | 179.8° |
| C25 | C26 | C10 | H261 | 180.0° | 179.6° |
| C25 | C26 | C10 | O09 | 179.9° | 179.8° |
| N06 | C07 | O09 | C10 | 0.0° | 0.3° |
| N06 | C07 | O08 | O09 | 179.9° | 179.7° |
| C07 | N06 | C05 | H051 | 143.4° | 150.0° |
| C07 | N06 | C05 | H052 | 23.6° | 30.0° |
| C26 | C10 | O09 | C07 | 179.8° | 179.9° |
| C10 | C26 | C25 | H251 | 178.0° | 179.8° |
| C10 | O09 | C07 | O08 | 180.0° | 180.0° |
| O09 | C10 | C26 | H261 | 0.1° | 0.1° |
| C18 | N19 | C20 | H202 | 2.7° | 90.0° |
| C18 | N19 | C20 | H201 | 122.7° | 150.0° |
| C18 | N19 | C20 | H203 | 117.3° | 30.1° |
| C20 | N19 | C18 | H181 | 0.2° | 0.0° |
| N19 | C20 | H202 | H201 | 120.0° | 120.0° |
| N19 | C20 | H202 | H203 | 120.0° | 120.0° |
| N19 | C20 | H201 | H203 | 120.0° | 119.9° |
| C01 | N02 | C04 | C03 | 119.8° | 123.9° |
| N02 | C01 | H012 | H011 | 120.0° | 120.0° |
| N02 | C01 | H012 | H013 | 120.0° | 119.9° |
| N02 | C01 | H011 | H013 | 120.0° | 119.9° |
| C01 | N02 | C03 | H033 | 180.0° | 63.9° |
| C01 | N02 | C03 | H032 | 60.0° | 176.1° |
| C01 | N02 | C03 | H031 | 60.0° | 56.1° |
| C01 | N02 | C04 | H042 | 53.9° | 53.9° |
| C01 | N02 | C04 | H041 | 172.9° | 173.9° |
| C04 | N02 | C01 | H012 | 180.0° | 60.0° |
| C04 | N02 | C01 | H011 | 60.0° | 180.0° |
| C04 | N02 | C01 | H013 | 60.0° | 60.0° |
| C04 | N02 | C03 | H033 | 58.8° | 59.9° |
| C04 | N02 | C03 | H032 | 178.8° | 60.0° |
| C04 | N02 | C03 | H031 | 61.3° | 180.0° |
| N02 | C04 | H042 | H041 | 118.6° | 120.0° |
| N02 | C04 | C05 | H051 | 47.8° | 60.0° |
| N02 | C04 | C05 | H052 | 72.0° | 60.0° |
| C03 | N02 | C01 | H012 | 59.0° | 63.9° |
| C03 | N02 | C01 | H011 | 179.0° | 56.1° |
| C03 | N02 | C01 | H013 | 61.0° | 176.1° |
| N02 | C03 | H033 | H032 | 120.0° | 119.9° |
| N02 | C03 | H033 | H031 | 120.0° | 120.0° |
| N02 | C03 | H032 | H031 | 120.0° | 120.0° |
| C03 | N02 | C04 | H042 | 66.0° | 70.0° |
| C03 | N02 | C04 | H041 | 53.1° | 50.1° |
| H012 | C01 | H011 | H013 | 120.0° | 120.1° |
| H033 | C03 | H032 | H031 | 120.0° | 120.1° |
| H042 | C04 | C05 | H051 | 168.3° | 60.0° |
| H042 | C04 | C05 | H052 | 48.5° | 180.0° |
| H041 | C04 | C05 | H051 | 72.6° | 180.0° |
| H041 | C04 | C05 | H052 | 167.5° | 60.0° |
| H202 | C20 | H201 | H203 | 120.0° | 120.0° |
| H231 | C23 | C24 | H241 | 1.3° | 0.1° |
| H251 | C25 | C26 | H261 | 2.0° | 0.1° |
