A1IJM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N02 | C01 | sing | 1.46Å | 1.45Å | |
| C03 | N02 | sing | 1.35Å | 1.45Å | |
| O04 | C03 | doub | 1.21Å | 1.19Å | |
| C05 | C03 | sing | 1.51Å | 1.53Å | |
| O06 | C05 | sing | 1.43Å | 1.40Å | |
| C07 | O06 | sing | 1.36Å | 1.40Å | |
| C08 | C07 | doub | 1.39Å | 1.38Å | Aromatic |
| C09 | C08 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C09 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C10 | sing | 1.51Å | 1.53Å | |
| C14 | C13 | sing | 1.53Å | 1.48Å | |
| C15 | C14 | sing | 1.53Å | 1.48Å | |
| C16 | C15 | sing | 1.51Å | 1.53Å | |
| O17 | C16 | doub | 1.21Å | 1.18Å | |
| N18 | C16 | sing | 1.34Å | 1.50Å | |
| C19 | N18 | sing | 1.34Å | 1.50Å | |
| O20 | C19 | doub | 1.21Å | 1.19Å | |
| C07 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C19 | sing | 1.51Å | 1.53Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| N02 | H021 | sing | 0.97Å | 1.00Å | |
| N18 | H181 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | N02 | C03 | 120.3° | 120.1° |
| N02 | C01 | H013 | 109.5° | 109.5° |
| N02 | C01 | H012 | 109.5° | 109.5° |
| N02 | C01 | H011 | 109.5° | 109.4° |
| C01 | N02 | H021 | 119.8° | 120.0° |
| N02 | C03 | O04 | 120.2° | 120.0° |
| N02 | C03 | C05 | 119.6° | 120.0° |
| C03 | N02 | H021 | 119.8° | 120.0° |
| O04 | C03 | C05 | 120.3° | 120.0° |
| C03 | C05 | O06 | 107.1° | 109.5° |
| C03 | C05 | H051 | 110.1° | 109.5° |
| C03 | C05 | H052 | 110.0° | 109.4° |
| C05 | O06 | C07 | 115.8° | 117.0° |
| O06 | C05 | H051 | 110.0° | 109.4° |
| O06 | C05 | H052 | 110.1° | 109.5° |
| O06 | C07 | C08 | 119.0° | 120.0° |
| O06 | C07 | C12 | 121.1° | 120.0° |
| C07 | C08 | C09 | 120.1° | 119.9° |
| C08 | C07 | C12 | 120.0° | 119.9° |
| C07 | C08 | H081 | 119.9° | 120.0° |
| C08 | C09 | C10 | 120.1° | 120.1° |
| C09 | C08 | H081 | 119.9° | 120.0° |
| C08 | C09 | H091 | 120.0° | 120.0° |
| C09 | C10 | C11 | 119.9° | 120.1° |
| C09 | C10 | C13 | 120.5° | 120.0° |
| C10 | C09 | H091 | 120.0° | 119.9° |
| C12 | C11 | C10 | 120.2° | 120.0° |
| C11 | C12 | C07 | 119.8° | 119.9° |
| C12 | C11 | H111 | 119.9° | 120.0° |
| C11 | C12 | H121 | 120.1° | 120.0° |
| C11 | C10 | C13 | 119.6° | 119.9° |
| C10 | C11 | H111 | 119.9° | 119.9° |
| C10 | C13 | C14 | 109.6° | 109.5° |
| C10 | C13 | C19 | 107.4° | 109.5° |
| C10 | C13 | H131 | 108.3° | 109.4° |
| C13 | C14 | C15 | 112.5° | 108.5° |
| C14 | C13 | C19 | 114.2° | 109.2° |
| C14 | C13 | H131 | 108.9° | 109.6° |
| C13 | C14 | H142 | 108.7° | 109.6° |
| C13 | C14 | H141 | 108.7° | 109.7° |
| C14 | C15 | C16 | 113.7° | 109.1° |
| C14 | C15 | H152 | 108.4° | 109.5° |
| C14 | C15 | H151 | 108.4° | 109.5° |
| C15 | C14 | H142 | 108.7° | 109.6° |
| C15 | C14 | H141 | 108.7° | 109.6° |
| C15 | C16 | O17 | 123.0° | 119.3° |
| C15 | C16 | N18 | 114.9° | 121.3° |
| C16 | C15 | H152 | 108.4° | 109.6° |
| C16 | C15 | H151 | 108.4° | 109.6° |
| O17 | C16 | N18 | 122.0° | 119.4° |
| C16 | N18 | C19 | 123.8° | 122.6° |
| C16 | N18 | H181 | 118.1° | 118.8° |
| N18 | C19 | O20 | 121.8° | 119.3° |
| N18 | C19 | C13 | 114.6° | 121.3° |
| C19 | N18 | H181 | 118.1° | 118.7° |
| O20 | C19 | C13 | 123.6° | 119.4° |
| C07 | C12 | H121 | 120.1° | 120.1° |
| C19 | C13 | H131 | 108.3° | 109.5° |
| H152 | C15 | H151 | 109.5° | 109.5° |
| H013 | C01 | H012 | 109.5° | 109.5° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H051 | C05 | H052 | 109.5° | 109.5° |
| H142 | C14 | H141 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | N02 | C03 | H021 | 180.0° | 180.0° |
| C01 | N02 | C03 | O04 | 0.3° | 0.1° |
| C01 | N02 | C03 | C05 | 179.9° | 180.0° |
| N02 | C01 | H013 | H012 | 120.0° | 120.0° |
| N02 | C01 | H013 | H011 | 120.0° | 120.0° |
| N02 | C01 | H012 | H011 | 120.0° | 119.9° |
| N02 | C03 | O04 | C05 | 179.7° | 179.9° |
| N02 | C03 | C05 | O06 | 24.9° | 179.9° |
| C03 | N02 | C01 | H013 | 180.0° | 180.0° |
| C03 | N02 | C01 | H012 | 60.0° | 60.0° |
| C03 | N02 | C01 | H011 | 60.0° | 60.0° |
| N02 | C03 | C05 | H051 | 94.7° | 60.0° |
| N02 | C03 | C05 | H052 | 144.5° | 60.0° |
| O04 | C03 | C05 | O06 | 155.4° | 0.0° |
| O04 | C03 | C05 | H051 | 85.0° | 119.9° |
| O04 | C03 | C05 | H052 | 35.7° | 120.1° |
| O04 | C03 | N02 | H021 | 179.6° | 179.9° |
| C03 | C05 | O06 | H051 | 119.6° | 120.0° |
| C03 | C05 | O06 | H052 | 119.6° | 120.0° |
| C03 | C05 | O06 | C07 | 156.1° | 180.0° |
| C03 | C05 | H051 | H052 | 121.1° | 120.0° |
| C05 | C03 | N02 | H021 | 0.1° | 0.0° |
| C05 | O06 | C07 | C08 | 177.6° | 0.2° |
| C05 | O06 | C07 | C12 | 2.4° | 180.0° |
| O06 | C05 | H051 | H052 | 121.1° | 120.0° |
| O06 | C07 | C08 | C12 | 180.0° | 179.7° |
| O06 | C07 | C08 | C09 | 179.9° | 179.7° |
| O06 | C07 | C12 | C11 | 179.9° | 180.0° |
| C07 | O06 | C05 | H051 | 84.3° | 60.1° |
| C07 | O06 | C05 | H052 | 36.4° | 60.0° |
| O06 | C07 | C08 | H081 | 0.1° | 0.0° |
| O06 | C07 | C12 | H121 | 0.1° | 0.3° |
| C07 | C08 | C09 | H081 | 180.0° | 179.7° |
| C07 | C08 | C09 | C10 | 0.1° | 0.5° |
| C08 | C07 | C12 | C11 | 0.1° | 0.3° |
| C07 | C08 | C09 | H091 | 179.9° | 179.4° |
| C08 | C07 | C12 | H121 | 179.9° | 180.0° |
| C08 | C09 | C10 | H091 | 180.0° | 180.0° |
| C08 | C09 | C10 | C11 | 0.1° | 0.3° |
| C08 | C09 | C10 | C13 | 179.8° | 180.0° |
| C09 | C08 | C07 | C12 | 0.1° | 0.5° |
| C09 | C10 | C11 | C12 | 0.1° | 0.0° |
| C09 | C10 | C11 | C13 | 179.9° | 179.7° |
| C09 | C10 | C13 | C14 | 72.4° | 120.3° |
| C09 | C10 | C13 | C19 | 52.2° | 120.0° |
| C09 | C10 | C13 | H131 | 169.0° | 0.1° |
| C10 | C09 | C08 | H081 | 179.9° | 179.7° |
| C09 | C10 | C11 | H111 | 179.9° | 180.0° |
| C12 | C11 | C10 | H111 | 180.0° | 180.0° |
| C12 | C11 | C10 | C13 | 179.8° | 179.7° |
| C11 | C12 | C07 | H121 | 180.0° | 179.7° |
| C11 | C10 | C13 | C14 | 107.7° | 60.0° |
| C10 | C11 | C12 | C07 | 0.1° | 0.0° |
| C11 | C10 | C13 | C19 | 127.7° | 59.7° |
| C11 | C10 | C13 | H131 | 11.0° | 179.8° |
| C11 | C10 | C09 | H091 | 180.0° | 179.7° |
| C10 | C11 | C12 | H121 | 179.9° | 179.7° |
| C10 | C13 | C14 | C19 | 120.6° | 119.9° |
| C10 | C13 | C14 | H131 | 118.3° | 120.1° |
| C10 | C13 | C14 | C15 | 176.7° | 175.6° |
| C10 | C13 | C19 | N18 | 147.7° | 149.1° |
| C10 | C13 | C19 | O20 | 32.6° | 31.0° |
| C10 | C13 | C19 | H131 | 116.7° | 120.0° |
| C13 | C10 | C09 | H091 | 0.1° | 0.0° |
| C13 | C10 | C11 | H111 | 0.2° | 0.3° |
| C10 | C13 | C14 | H142 | 62.8° | 64.7° |
| C10 | C13 | C14 | H141 | 56.3° | 55.9° |
| C13 | C14 | C15 | H142 | 120.5° | 119.7° |
| C13 | C14 | C15 | H141 | 120.5° | 119.7° |
| C13 | C14 | C15 | C16 | 56.9° | 55.6° |
| C14 | C13 | C19 | N18 | 26.0° | 29.1° |
| C14 | C13 | C19 | O20 | 154.4° | 150.9° |
| C14 | C13 | C19 | H131 | 121.5° | 120.0° |
| C13 | C14 | C15 | H152 | 63.8° | 64.3° |
| C13 | C14 | C15 | H151 | 177.5° | 175.6° |
| C13 | C14 | H142 | H141 | 118.6° | 120.5° |
| C14 | C15 | C16 | H152 | 120.6° | 119.9° |
| C14 | C15 | C16 | H151 | 120.6° | 119.9° |
| C14 | C15 | C16 | O17 | 151.1° | 150.9° |
| C14 | C15 | C16 | N18 | 27.5° | 29.1° |
| C15 | C14 | C13 | C19 | 56.1° | 55.6° |
| C15 | C14 | C13 | H131 | 65.0° | 64.4° |
| C14 | C15 | H152 | H151 | 118.0° | 120.0° |
| C15 | C14 | H142 | H141 | 118.6° | 120.4° |
| C15 | C16 | O17 | N18 | 178.5° | 180.0° |
| C15 | C16 | N18 | C19 | 1.5° | 0.6° |
| C16 | C15 | H152 | H151 | 118.1° | 120.3° |
| C16 | C15 | C14 | H142 | 177.3° | 175.3° |
| C16 | C15 | C14 | H141 | 63.6° | 64.1° |
| C15 | C16 | N18 | H181 | 178.5° | 179.5° |
| O17 | C16 | N18 | C19 | 179.9° | 179.4° |
| O17 | C16 | C15 | H152 | 88.3° | 89.2° |
| O17 | C16 | C15 | H151 | 30.4° | 31.0° |
| O17 | C16 | N18 | H181 | 0.1° | 0.5° |
| C16 | N18 | C19 | H181 | 180.0° | 180.0° |
| C16 | N18 | C19 | O20 | 177.3° | 179.5° |
| C16 | N18 | C19 | C13 | 2.3° | 0.6° |
| N18 | C16 | C15 | H152 | 93.1° | 90.8° |
| N18 | C16 | C15 | H151 | 148.2° | 149.0° |
| N18 | C19 | O20 | C13 | 179.6° | 180.0° |
| N18 | C19 | C13 | H131 | 95.5° | 90.9° |
| O20 | C19 | C13 | H131 | 84.1° | 89.1° |
| O20 | C19 | N18 | H181 | 2.7° | 0.5° |
| C12 | C07 | C08 | H081 | 179.9° | 179.7° |
| C07 | C12 | C11 | H111 | 179.9° | 180.0° |
| C19 | C13 | C14 | H142 | 176.6° | 175.3° |
| C19 | C13 | C14 | H141 | 64.3° | 64.1° |
| C13 | C19 | N18 | H181 | 177.7° | 179.5° |
| H131 | C13 | C14 | H142 | 55.4° | 55.3° |
| H131 | C13 | C14 | H141 | 174.5° | 175.9° |
| H152 | C15 | C14 | H142 | 56.7° | 55.4° |
| H152 | C15 | C14 | H141 | 175.8° | 175.9° |
| H151 | C15 | C14 | H142 | 62.0° | 64.7° |
| H151 | C15 | C14 | H141 | 57.1° | 55.9° |
| H013 | C01 | H012 | H011 | 120.0° | 120.0° |
| H013 | C01 | N02 | H021 | 0.1° | 0.0° |
| H012 | C01 | N02 | H021 | 120.1° | 120.0° |
| H011 | C01 | N02 | H021 | 119.9° | 120.0° |
| H081 | C08 | C09 | H091 | 0.1° | 0.3° |
| H111 | C11 | C12 | H121 | 0.1° | 0.3° |
