A1DMC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | sing | 1.47Å | 1.54Å | |
| C03 | C02 | trip | 1.17Å | 1.20Å | |
| C04 | C03 | sing | 1.47Å | 1.55Å | |
| N05 | C04 | sing | 1.47Å | 1.51Å | |
| C06 | N05 | sing | 1.32Å | 1.45Å | |
| O07 | C06 | doub | 1.22Å | 1.19Å | |
| C08 | C06 | sing | 1.47Å | 1.54Å | |
| C09 | C08 | doub | 1.40Å | 1.42Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.42Å | Aromatic |
| C14 | C13 | sing | 1.50Å | 1.56Å | |
| C15 | C14 | sing | 1.53Å | 1.52Å | |
| C16 | C14 | sing | 1.50Å | 1.56Å | |
| C17 | C16 | doub | 1.39Å | 1.43Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C20 | N19 | sing | 1.35Å | 1.46Å | |
| O21 | C20 | doub | 1.22Å | 1.18Å | |
| C22 | C20 | sing | 1.48Å | 1.54Å | |
| C23 | C22 | doub | 1.40Å | 1.39Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C24 | doub | 1.39Å | 1.39Å | Aromatic |
| C27 | O26 | sing | 1.43Å | 1.41Å | |
| O26 | C25 | sing | 1.36Å | 1.43Å | |
| C28 | C25 | sing | 1.39Å | 1.39Å | Aromatic |
| C29 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| N19 | C18 | sing | 1.40Å | 1.49Å | |
| C30 | C18 | doub | 1.39Å | 1.41Å | Aromatic |
| C31 | C30 | sing | 1.38Å | 1.40Å | Aromatic |
| C32 | C31 | doub | 1.40Å | 1.42Å | Aromatic |
| N05 | C32 | sing | 1.39Å | 1.49Å | |
| C08 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C16 | C32 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | C29 | sing | 1.40Å | 1.39Å | Aromatic |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H153 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C27 | H273 | sing | 1.09Å | 1.10Å | |
| C28 | H281 | sing | 1.08Å | 1.08Å | |
| C29 | H291 | sing | 1.08Å | 1.08Å | |
| C30 | H301 | sing | 1.08Å | 1.08Å | |
| C31 | H311 | sing | 1.08Å | 1.08Å | |
| N19 | H191 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 179.5° | 180.0° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C03 | C04 | 179.2° | 180.0° |
| C03 | C04 | N05 | 109.1° | 109.4° |
| C03 | C04 | H041 | 109.6° | 109.5° |
| C03 | C04 | H042 | 109.6° | 109.5° |
| C04 | N05 | C06 | 114.4° | 116.3° |
| C04 | N05 | C32 | 115.7° | 116.2° |
| N05 | C04 | H041 | 109.5° | 109.5° |
| N05 | C04 | H042 | 109.6° | 109.5° |
| N05 | C06 | O07 | 119.5° | 116.9° |
| N05 | C06 | C08 | 121.2° | 126.1° |
| C06 | N05 | C32 | 129.9° | 127.4° |
| O07 | C06 | C08 | 119.2° | 117.0° |
| C06 | C08 | C09 | 119.1° | 119.3° |
| C06 | C08 | C13 | 121.0° | 121.2° |
| C08 | C09 | C10 | 120.2° | 120.0° |
| C09 | C08 | C13 | 119.9° | 119.5° |
| C08 | C09 | H091 | 119.9° | 120.0° |
| C09 | C10 | C11 | 119.8° | 120.1° |
| C10 | C09 | H091 | 119.9° | 120.0° |
| C09 | C10 | H101 | 120.1° | 119.9° |
| C10 | C11 | C12 | 120.0° | 120.2° |
| C11 | C10 | H101 | 120.1° | 120.0° |
| C10 | C11 | H111 | 120.0° | 119.9° |
| C11 | C12 | C13 | 119.8° | 120.3° |
| C12 | C11 | H111 | 120.0° | 119.9° |
| C11 | C12 | H121 | 120.1° | 119.9° |
| C12 | C13 | C14 | 118.6° | 119.4° |
| C12 | C13 | C08 | 120.3° | 119.8° |
| C13 | C12 | H121 | 120.1° | 119.8° |
| C13 | C14 | C15 | 109.7° | 109.3° |
| C13 | C14 | C16 | 111.8° | 110.5° |
| C14 | C13 | C08 | 121.1° | 120.7° |
| C13 | C14 | H141 | 108.3° | 109.3° |
| C15 | C14 | C16 | 109.8° | 109.2° |
| C15 | C14 | H141 | 108.8° | 109.3° |
| C14 | C15 | H151 | 109.5° | 109.5° |
| C14 | C15 | H152 | 109.4° | 109.5° |
| C14 | C15 | H153 | 109.5° | 109.5° |
| C14 | C16 | C17 | 120.9° | 118.7° |
| C14 | C16 | C32 | 118.9° | 121.3° |
| C16 | C14 | H141 | 108.4° | 109.3° |
| C16 | C17 | C18 | 119.4° | 120.4° |
| C17 | C16 | C32 | 120.2° | 120.0° |
| C16 | C17 | H171 | 120.3° | 119.8° |
| C17 | C18 | N19 | 121.0° | 120.1° |
| C17 | C18 | C30 | 119.7° | 119.8° |
| C18 | C17 | H171 | 120.3° | 119.9° |
| N19 | C20 | O21 | 121.2° | 120.0° |
| N19 | C20 | C22 | 120.8° | 120.0° |
| C20 | N19 | C18 | 121.5° | 120.0° |
| C20 | N19 | H191 | 119.2° | 120.0° |
| O21 | C20 | C22 | 118.0° | 120.0° |
| C20 | C22 | C23 | 118.2° | 120.1° |
| C20 | C22 | C29 | 121.2° | 120.1° |
| C22 | C23 | C24 | 120.1° | 119.9° |
| C23 | C22 | C29 | 120.5° | 119.9° |
| C22 | C23 | H231 | 119.9° | 120.1° |
| C23 | C24 | C25 | 119.5° | 120.1° |
| C24 | C23 | H231 | 119.9° | 120.1° |
| C23 | C24 | H241 | 120.2° | 119.9° |
| C24 | C25 | O26 | 119.3° | 119.9° |
| C24 | C25 | C28 | 120.3° | 120.2° |
| C25 | C24 | H241 | 120.3° | 119.9° |
| C27 | O26 | C25 | 114.1° | 117.0° |
| O26 | C27 | H271 | 109.5° | 109.5° |
| O26 | C27 | H272 | 109.5° | 109.5° |
| O26 | C27 | H273 | 109.5° | 109.5° |
| O26 | C25 | C28 | 120.4° | 119.9° |
| C25 | C28 | C29 | 120.1° | 120.1° |
| C25 | C28 | H281 | 119.9° | 119.9° |
| C28 | C29 | C22 | 119.4° | 119.9° |
| C29 | C28 | H281 | 119.9° | 120.0° |
| C28 | C29 | H291 | 120.3° | 120.0° |
| N19 | C18 | C30 | 119.3° | 120.2° |
| C18 | N19 | H191 | 119.3° | 120.1° |
| C18 | C30 | C31 | 120.9° | 119.9° |
| C18 | C30 | H301 | 119.6° | 120.0° |
| C30 | C31 | C32 | 118.9° | 120.5° |
| C31 | C30 | H301 | 119.5° | 120.1° |
| C30 | C31 | H311 | 120.5° | 119.8° |
| C31 | C32 | N05 | 118.3° | 118.4° |
| C31 | C32 | C16 | 120.8° | 119.5° |
| C32 | C31 | H311 | 120.5° | 119.8° |
| N05 | C32 | C16 | 120.9° | 122.0° |
| C22 | C29 | H291 | 120.3° | 120.1° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H013 | 109.4° | 109.4° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H041 | C04 | H042 | 109.4° | 109.5° |
| H151 | C15 | H152 | 109.5° | 109.4° |
| H151 | C15 | H153 | 109.5° | 109.5° |
| H152 | C15 | H153 | 109.5° | 109.5° |
| H271 | C27 | H272 | 109.5° | 109.4° |
| H271 | C27 | H273 | 109.5° | 109.5° |
| H272 | C27 | H273 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | C04 | 86.6° | 121.7° |
| C02 | C01 | H011 | H012 | 120.0° | 120.1° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C02 | C03 | C04 | N05 | 159.8° | 155.0° |
| C03 | C02 | C01 | H011 | 179.9° | 143.2° |
| C03 | C02 | C01 | H012 | 60.0° | 96.7° |
| C03 | C02 | C01 | H013 | 60.0° | 23.3° |
| C02 | C03 | C04 | H041 | 39.8° | 85.0° |
| C02 | C03 | C04 | H042 | 80.3° | 35.0° |
| C03 | C04 | N05 | H041 | 120.0° | 120.0° |
| C03 | C04 | N05 | H042 | 120.0° | 120.0° |
| C03 | C04 | N05 | C06 | 72.9° | 90.0° |
| C03 | C04 | N05 | C32 | 107.6° | 90.0° |
| C03 | C04 | H041 | H042 | 120.2° | 120.0° |
| C04 | N05 | C06 | C32 | 179.4° | 179.9° |
| C04 | N05 | C06 | O07 | 0.3° | 1.4° |
| C04 | N05 | C06 | C08 | 180.0° | 178.9° |
| C04 | N05 | C32 | C31 | 40.0° | 41.0° |
| C04 | N05 | C32 | C16 | 138.5° | 138.3° |
| N05 | C04 | H041 | H042 | 120.2° | 120.0° |
| N05 | C06 | O07 | C08 | 179.7° | 179.8° |
| N05 | C06 | C08 | C09 | 141.1° | 140.0° |
| C06 | N05 | C32 | C31 | 139.4° | 138.9° |
| N05 | C06 | C08 | C13 | 40.9° | 40.0° |
| C06 | N05 | C32 | C16 | 42.0° | 41.7° |
| C06 | N05 | C04 | H041 | 167.2° | 30.0° |
| C06 | N05 | C04 | H042 | 47.1° | 150.0° |
| O07 | C06 | C08 | C09 | 39.3° | 39.7° |
| O07 | C06 | N05 | C32 | 179.8° | 178.5° |
| O07 | C06 | C08 | C13 | 138.8° | 140.2° |
| C06 | C08 | C09 | C13 | 178.1° | 179.9° |
| C06 | C08 | C09 | C10 | 179.5° | 179.7° |
| C06 | C08 | C13 | C12 | 179.5° | 179.6° |
| C06 | C08 | C13 | C14 | 1.8° | 0.8° |
| C08 | C06 | N05 | C32 | 0.6° | 1.2° |
| C06 | C08 | C09 | H091 | 0.5° | 0.3° |
| C08 | C09 | C10 | H091 | 180.0° | 180.0° |
| C08 | C09 | C10 | C11 | 0.8° | 0.1° |
| C09 | C08 | C13 | C12 | 1.5° | 0.3° |
| C09 | C08 | C13 | C14 | 179.8° | 179.2° |
| C08 | C09 | C10 | H101 | 179.2° | 180.0° |
| C09 | C10 | C11 | H101 | 180.0° | 179.9° |
| C09 | C10 | C11 | C12 | 0.1° | 0.2° |
| C10 | C09 | C08 | C13 | 1.5° | 0.2° |
| C09 | C10 | C11 | H111 | 179.8° | 179.8° |
| C10 | C11 | C12 | H111 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.2° | 0.1° |
| C11 | C10 | C09 | H091 | 179.2° | 179.9° |
| C10 | C11 | C12 | H121 | 179.8° | 180.0° |
| C11 | C12 | C13 | H121 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 179.6° | 179.4° |
| C11 | C12 | C13 | C08 | 0.8° | 0.2° |
| C12 | C11 | C10 | H101 | 179.8° | 179.8° |
| C12 | C13 | C14 | C08 | 178.7° | 179.6° |
| C12 | C13 | C14 | C15 | 11.0° | 122.9° |
| C12 | C13 | C14 | C16 | 111.0° | 117.0° |
| C13 | C12 | C11 | H111 | 179.8° | 180.0° |
| C12 | C13 | C14 | H141 | 129.6° | 3.3° |
| C13 | C14 | C15 | C16 | 123.2° | 120.9° |
| C13 | C14 | C15 | H141 | 118.3° | 119.6° |
| C13 | C14 | C16 | H141 | 119.3° | 120.3° |
| C13 | C14 | C16 | C17 | 113.0° | 116.4° |
| C13 | C14 | C16 | C32 | 66.2° | 63.7° |
| C14 | C13 | C12 | H121 | 0.4° | 0.7° |
| C13 | C14 | C15 | H151 | 180.0° | 60.0° |
| C13 | C14 | C15 | H152 | 60.0° | 179.9° |
| C13 | C14 | C15 | H153 | 60.0° | 60.1° |
| C15 | C14 | C16 | H141 | 118.7° | 119.5° |
| C15 | C14 | C16 | C17 | 9.0° | 123.4° |
| C15 | C14 | C13 | C08 | 170.3° | 57.5° |
| C15 | C14 | C16 | C32 | 171.9° | 56.5° |
| C14 | C15 | H151 | H152 | 120.0° | 120.0° |
| C14 | C15 | H151 | H153 | 120.0° | 120.0° |
| C14 | C15 | H152 | H153 | 120.0° | 120.0° |
| C14 | C16 | C17 | C32 | 179.2° | 179.9° |
| C14 | C16 | C17 | C18 | 179.1° | 179.6° |
| C14 | C16 | C32 | C31 | 179.9° | 179.3° |
| C14 | C16 | C32 | N05 | 1.4° | 1.3° |
| C16 | C14 | C13 | C08 | 67.7° | 62.6° |
| C16 | C14 | C15 | H151 | 56.8° | 179.1° |
| C16 | C14 | C15 | H152 | 63.2° | 59.1° |
| C16 | C14 | C15 | H153 | 176.8° | 60.9° |
| C14 | C16 | C17 | H171 | 0.9° | 0.3° |
| C16 | C17 | C18 | H171 | 180.0° | 179.9° |
| C16 | C17 | C18 | N19 | 179.0° | 180.0° |
| C16 | C17 | C18 | C30 | 1.0° | 0.0° |
| C17 | C16 | C32 | C31 | 0.9° | 0.7° |
| C17 | C16 | C32 | N05 | 179.4° | 178.6° |
| C17 | C16 | C14 | H141 | 127.7° | 3.9° |
| C17 | C18 | N19 | C20 | 133.9° | 146.8° |
| C17 | C18 | N19 | C30 | 178.0° | 179.9° |
| C17 | C18 | C30 | C31 | 1.1° | 0.1° |
| C18 | C17 | C16 | C32 | 0.0° | 0.5° |
| C17 | C18 | C30 | H301 | 178.9° | 179.8° |
| C17 | C18 | N19 | H191 | 46.1° | 33.3° |
| N19 | C20 | O21 | C22 | 180.0° | 180.0° |
| N19 | C20 | C22 | C23 | 132.5° | 0.3° |
| C20 | N19 | C18 | H191 | 180.0° | 179.9° |
| C20 | N19 | C18 | C30 | 48.1° | 33.1° |
| N19 | C20 | C22 | C29 | 48.0° | 179.9° |
| O21 | C20 | C22 | C23 | 47.5° | 179.7° |
| O21 | C20 | N19 | C18 | 0.5° | 5.3° |
| O21 | C20 | C22 | C29 | 132.1° | 0.0° |
| O21 | C20 | N19 | H191 | 179.4° | 174.7° |
| C20 | C22 | C23 | C29 | 179.6° | 179.8° |
| C20 | C22 | C23 | C24 | 179.4° | 180.0° |
| C20 | C22 | C29 | C28 | 179.4° | 179.8° |
| C22 | C20 | N19 | C18 | 179.4° | 174.7° |
| C20 | C22 | C23 | H231 | 0.6° | 0.1° |
| C20 | C22 | C29 | H291 | 0.7° | 0.1° |
| C22 | C20 | N19 | H191 | 0.6° | 5.3° |
| C22 | C23 | C24 | H231 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.1° | 0.1° |
| C23 | C22 | C29 | C28 | 0.2° | 0.4° |
| C22 | C23 | C24 | H241 | 179.9° | 180.0° |
| C23 | C22 | C29 | H291 | 179.8° | 179.7° |
| C23 | C24 | C25 | H241 | 180.0° | 180.0° |
| C23 | C24 | C25 | O26 | 179.9° | 180.0° |
| C23 | C24 | C25 | C28 | 0.1° | 0.1° |
| C24 | C23 | C22 | C29 | 0.2° | 0.2° |
| C24 | C25 | O26 | C27 | 65.1° | 180.0° |
| C24 | C25 | O26 | C28 | 180.0° | 179.9° |
| C24 | C25 | C28 | C29 | 0.1° | 0.2° |
| C25 | C24 | C23 | H231 | 179.9° | 179.9° |
| C24 | C25 | C28 | H281 | 179.9° | 180.0° |
| C27 | O26 | C25 | C28 | 114.9° | 0.0° |
| O26 | C27 | H271 | H272 | 120.0° | 120.0° |
| O26 | C27 | H271 | H273 | 120.0° | 120.0° |
| O26 | C27 | H272 | H273 | 120.0° | 120.0° |
| O26 | C25 | C28 | C29 | 179.9° | 179.8° |
| O26 | C25 | C24 | H241 | 0.1° | 0.0° |
| C25 | O26 | C27 | H271 | 180.0° | 60.0° |
| C25 | O26 | C27 | H272 | 60.0° | 59.9° |
| C25 | O26 | C27 | H273 | 60.0° | 180.0° |
| O26 | C25 | C28 | H281 | 0.1° | 0.0° |
| C25 | C28 | C29 | H281 | 180.0° | 179.8° |
| C25 | C28 | C29 | C22 | 0.1° | 0.4° |
| C28 | C25 | C24 | H241 | 179.9° | 180.0° |
| C25 | C28 | C29 | H291 | 179.8° | 179.7° |
| C28 | C29 | C22 | H291 | 180.0° | 179.9° |
| N19 | C18 | C30 | C31 | 179.1° | 179.8° |
| N19 | C18 | C17 | H171 | 1.0° | 0.1° |
| N19 | C18 | C30 | H301 | 0.9° | 0.2° |
| C18 | C30 | C31 | H301 | 180.0° | 180.0° |
| C18 | C30 | C31 | C32 | 0.2° | 0.1° |
| C30 | C18 | C17 | H171 | 179.0° | 179.9° |
| C18 | C30 | C31 | H311 | 179.8° | 179.9° |
| C30 | C18 | N19 | H191 | 131.9° | 146.8° |
| C30 | C31 | C32 | H311 | 180.0° | 180.0° |
| C30 | C31 | C32 | N05 | 179.4° | 178.8° |
| C30 | C31 | C32 | C16 | 0.9° | 0.5° |
| C31 | C32 | N05 | C16 | 178.6° | 179.4° |
| C32 | C31 | C30 | H301 | 179.9° | 179.9° |
| C32 | N05 | C04 | H041 | 12.4° | 150.0° |
| C32 | N05 | C04 | H042 | 132.5° | 30.0° |
| N05 | C32 | C31 | H311 | 0.6° | 1.1° |
| C13 | C08 | C09 | H091 | 178.5° | 179.8° |
| C08 | C13 | C12 | H121 | 179.2° | 179.7° |
| C08 | C13 | C14 | H141 | 51.7° | 177.1° |
| C32 | C16 | C14 | H141 | 53.1° | 176.1° |
| C32 | C16 | C17 | H171 | 180.0° | 179.6° |
| C16 | C32 | C31 | H311 | 179.2° | 179.5° |
| C29 | C22 | C23 | H231 | 179.8° | 179.8° |
| C22 | C29 | C28 | H281 | 179.8° | 179.8° |
| H011 | C01 | H012 | H013 | 120.0° | 119.9° |
| H091 | C09 | C10 | H101 | 0.8° | 0.0° |
| H101 | C10 | C11 | H111 | 0.2° | 0.1° |
| H111 | C11 | C12 | H121 | 0.2° | 0.1° |
| H141 | C14 | C15 | H151 | 61.7° | 59.6° |
| H141 | C14 | C15 | H152 | 178.3° | 60.4° |
| H141 | C14 | C15 | H153 | 58.4° | 179.6° |
| H151 | C15 | H152 | H153 | 120.0° | 120.0° |
| H231 | C23 | C24 | H241 | 0.2° | 0.0° |
| H271 | C27 | H272 | H273 | 120.0° | 120.0° |
| H281 | C28 | C29 | H291 | 0.2° | 0.1° |
| H301 | C30 | C31 | H311 | 0.2° | 0.0° |
