A1ID3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | N01 | sing | 1.47Å | 1.48Å | |
| C03 | C02 | sing | 1.53Å | 1.53Å | |
| C04 | C03 | sing | 1.51Å | 1.53Å | |
| C05 | C04 | doub | 1.36Å | 1.37Å | Aromatic |
| C07 | N06 | sing | 1.38Å | 1.33Å | Aromatic |
| C08 | C07 | doub | 1.39Å | 1.42Å | Aromatic |
| C09 | C08 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C09 | doub | 1.39Å | 1.38Å | Aromatic |
| O11 | C10 | sing | 1.36Å | 1.39Å | |
| C12 | C10 | sing | 1.38Å | 1.42Å | Aromatic |
| C13 | C12 | doub | 1.40Å | 1.42Å | Aromatic |
| N06 | C05 | sing | 1.38Å | 1.34Å | Aromatic |
| C14 | C05 | sing | 1.48Å | 1.40Å | |
| C15 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| N18 | C17 | sing | 1.32Å | 1.32Å | Aromatic |
| C19 | N18 | doub | 1.32Å | 1.32Å | Aromatic |
| C04 | C13 | sing | 1.46Å | 1.42Å | Aromatic |
| C07 | C13 | sing | 1.41Å | 1.36Å | Aromatic |
| C14 | C19 | sing | 1.40Å | 1.38Å | Aromatic |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| N01 | H011 | sing | 1.01Å | 1.00Å | |
| N01 | H012 | sing | 1.01Å | 1.00Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| N06 | H061 | sing | 0.97Å | 1.00Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| O11 | H111 | sing | 0.97Å | 0.95Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C02 | C03 | 111.5° | 109.4° |
| C02 | N01 | H011 | 109.5° | 110.9° |
| C02 | N01 | H012 | 109.5° | 111.0° |
| N01 | C02 | H021 | 109.0° | 109.5° |
| N01 | C02 | H022 | 109.0° | 109.4° |
| C02 | C03 | C04 | 106.1° | 109.5° |
| C03 | C02 | H021 | 108.9° | 109.5° |
| C03 | C02 | H022 | 108.9° | 109.5° |
| C02 | C03 | H032 | 110.3° | 109.5° |
| C02 | C03 | H031 | 110.3° | 109.5° |
| C03 | C04 | C05 | 132.0° | 126.5° |
| C03 | C04 | C13 | 121.9° | 126.5° |
| C04 | C03 | H032 | 110.3° | 109.5° |
| C04 | C03 | H031 | 110.3° | 109.5° |
| C04 | C05 | N06 | 108.5° | 109.6° |
| C04 | C05 | C14 | 131.1° | 125.3° |
| C05 | C04 | C13 | 105.9° | 107.0° |
| N06 | C07 | C08 | 129.8° | 133.1° |
| C07 | N06 | C05 | 110.0° | 109.7° |
| N06 | C07 | C13 | 108.6° | 107.4° |
| C07 | N06 | H061 | 125.0° | 125.1° |
| C07 | C08 | C09 | 119.2° | 120.0° |
| C08 | C07 | C13 | 121.6° | 119.5° |
| C07 | C08 | H081 | 120.4° | 120.0° |
| C08 | C09 | C10 | 119.9° | 120.7° |
| C09 | C08 | H081 | 120.4° | 120.0° |
| C08 | C09 | H091 | 120.0° | 119.7° |
| C09 | C10 | O11 | 118.1° | 119.9° |
| C09 | C10 | C12 | 120.8° | 120.2° |
| C10 | C09 | H091 | 120.1° | 119.7° |
| O11 | C10 | C12 | 121.1° | 119.9° |
| C10 | O11 | H111 | 109.5° | 114.0° |
| C10 | C12 | C13 | 118.7° | 119.6° |
| C10 | C12 | H121 | 120.6° | 120.2° |
| C12 | C13 | C04 | 133.3° | 133.7° |
| C12 | C13 | C07 | 119.7° | 120.0° |
| C13 | C12 | H121 | 120.7° | 120.2° |
| N06 | C05 | C14 | 120.4° | 125.2° |
| C05 | N06 | H061 | 125.0° | 125.1° |
| C05 | C14 | C15 | 117.8° | 120.6° |
| C05 | C14 | C19 | 123.5° | 120.5° |
| C14 | C15 | C16 | 119.5° | 118.3° |
| C15 | C14 | C19 | 118.5° | 118.9° |
| C14 | C15 | H151 | 120.3° | 120.9° |
| C15 | C16 | C17 | 118.7° | 119.3° |
| C16 | C15 | H151 | 120.3° | 120.8° |
| C15 | C16 | H161 | 120.7° | 120.3° |
| C16 | C17 | N18 | 120.5° | 121.1° |
| C16 | C17 | H171 | 119.8° | 119.5° |
| C17 | C16 | H161 | 120.7° | 120.3° |
| C17 | N18 | C19 | 122.0° | 121.8° |
| N18 | C17 | H171 | 119.7° | 119.4° |
| N18 | C19 | C14 | 120.8° | 120.6° |
| N18 | C19 | H191 | 119.6° | 119.7° |
| C04 | C13 | C07 | 107.0° | 106.3° |
| C14 | C19 | H191 | 119.6° | 119.8° |
| H011 | N01 | H012 | 109.5° | 111.0° |
| H021 | C02 | H022 | 109.5° | 109.5° |
| H032 | C03 | H031 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | C03 | H021 | 120.3° | 120.0° |
| N01 | C02 | C03 | H022 | 120.3° | 120.0° |
| N01 | C02 | C03 | C04 | 168.8° | 180.0° |
| C02 | N01 | H011 | H012 | 120.0° | 123.9° |
| N01 | C02 | H021 | H022 | 119.1° | 120.0° |
| N01 | C02 | C03 | H032 | 71.8° | 60.0° |
| N01 | C02 | C03 | H031 | 49.3° | 60.0° |
| C02 | C03 | C04 | H032 | 119.5° | 120.0° |
| C02 | C03 | C04 | H031 | 119.5° | 120.0° |
| C02 | C03 | C04 | C05 | 76.7° | 90.0° |
| C02 | C03 | C04 | C13 | 96.9° | 90.0° |
| C03 | C02 | N01 | H011 | 180.0° | 180.0° |
| C03 | C02 | N01 | H012 | 60.0° | 56.1° |
| C03 | C02 | H021 | H022 | 119.1° | 120.0° |
| C02 | C03 | H032 | H031 | 121.6° | 120.0° |
| C03 | C04 | C05 | C13 | 174.4° | 179.9° |
| C03 | C04 | C13 | C12 | 2.2° | 0.1° |
| C03 | C04 | C05 | N06 | 177.2° | 180.0° |
| C03 | C04 | C05 | C14 | 4.6° | 0.1° |
| C03 | C04 | C13 | C07 | 177.9° | 180.0° |
| C04 | C03 | C02 | H021 | 48.5° | 60.0° |
| C04 | C03 | C02 | H022 | 70.9° | 60.0° |
| C04 | C03 | H032 | H031 | 121.5° | 120.0° |
| C04 | C05 | N06 | C07 | 1.8° | 0.0° |
| C05 | C04 | C13 | C12 | 177.3° | 180.0° |
| C04 | C05 | N06 | C14 | 178.4° | 180.0° |
| C04 | C05 | C14 | C15 | 148.1° | 135.0° |
| C05 | C04 | C13 | C07 | 2.8° | 0.0° |
| C04 | C05 | C14 | C19 | 27.7° | 44.9° |
| C05 | C04 | C03 | H032 | 163.8° | 150.0° |
| C05 | C04 | C03 | H031 | 42.7° | 30.0° |
| C04 | C05 | N06 | H061 | 178.2° | 179.9° |
| N06 | C07 | C08 | C13 | 176.9° | 179.6° |
| N06 | C07 | C08 | C09 | 179.5° | 179.9° |
| N06 | C07 | C13 | C12 | 178.3° | 180.0° |
| C07 | N06 | C05 | H061 | 180.0° | 179.9° |
| C07 | N06 | C05 | C14 | 179.8° | 180.0° |
| N06 | C07 | C13 | C04 | 1.7° | 0.0° |
| N06 | C07 | C08 | H081 | 0.4° | 0.1° |
| C07 | C08 | C09 | H081 | 180.0° | 180.0° |
| C07 | C08 | C09 | C10 | 2.6° | 0.5° |
| C08 | C07 | C13 | C12 | 0.8° | 0.3° |
| C08 | C07 | N06 | C05 | 177.2° | 179.7° |
| C08 | C07 | C13 | C04 | 179.2° | 179.7° |
| C08 | C07 | N06 | H061 | 2.8° | 0.2° |
| C07 | C08 | C09 | H091 | 177.4° | 179.5° |
| C08 | C09 | C10 | H091 | 180.0° | 179.9° |
| C08 | C09 | C10 | O11 | 179.5° | 180.0° |
| C08 | C09 | C10 | C12 | 0.9° | 0.3° |
| C09 | C08 | C07 | C13 | 2.7° | 0.5° |
| C09 | C10 | O11 | C12 | 179.6° | 179.7° |
| C09 | C10 | C12 | C13 | 1.0° | 0.0° |
| C10 | C09 | C08 | H081 | 177.4° | 179.6° |
| C09 | C10 | O11 | H111 | 180.0° | 90.0° |
| C09 | C10 | C12 | H121 | 179.0° | 180.0° |
| O11 | C10 | C12 | C13 | 178.6° | 179.8° |
| O11 | C10 | C09 | H091 | 0.5° | 0.0° |
| O11 | C10 | C12 | H121 | 1.4° | 0.3° |
| C10 | C12 | C13 | H121 | 180.0° | 179.9° |
| C10 | C12 | C13 | C04 | 178.9° | 179.9° |
| C10 | C12 | C13 | C07 | 1.0° | 0.0° |
| C12 | C10 | C09 | H091 | 179.1° | 179.7° |
| C12 | C10 | O11 | H111 | 0.4° | 89.7° |
| C12 | C13 | C04 | C07 | 180.0° | 180.0° |
| N06 | C05 | C14 | C15 | 33.9° | 45.1° |
| N06 | C05 | C04 | C13 | 2.8° | 0.0° |
| C05 | N06 | C07 | C13 | 0.0° | 0.0° |
| N06 | C05 | C14 | C19 | 150.3° | 135.0° |
| C05 | C14 | C15 | C19 | 176.0° | 179.9° |
| C05 | C14 | C15 | C16 | 179.0° | 179.7° |
| C05 | C14 | C19 | N18 | 178.5° | 179.9° |
| C14 | C05 | C04 | C13 | 179.0° | 180.0° |
| C05 | C14 | C15 | H151 | 0.9° | 0.1° |
| C14 | C05 | N06 | H061 | 0.2° | 0.1° |
| C05 | C14 | C19 | H191 | 1.5° | 0.1° |
| C14 | C15 | C16 | H151 | 180.0° | 179.8° |
| C14 | C15 | C16 | C17 | 1.0° | 0.1° |
| C15 | C14 | C19 | N18 | 2.7° | 0.0° |
| C14 | C15 | C16 | H161 | 179.0° | 179.9° |
| C15 | C14 | C19 | H191 | 177.3° | 180.0° |
| C15 | C16 | C17 | H161 | 180.0° | 179.8° |
| C15 | C16 | C17 | N18 | 1.5° | 0.6° |
| C16 | C15 | C14 | C19 | 3.0° | 0.2° |
| C15 | C16 | C17 | H171 | 178.4° | 179.9° |
| C16 | C17 | N18 | H171 | 180.0° | 179.4° |
| C16 | C17 | N18 | C19 | 2.0° | 0.9° |
| C17 | C16 | C15 | H151 | 179.0° | 179.7° |
| C17 | N18 | C19 | C14 | 0.2° | 0.6° |
| N18 | C17 | C16 | H161 | 178.5° | 179.5° |
| C17 | N18 | C19 | H191 | 179.8° | 179.4° |
| N18 | C19 | C14 | H191 | 180.0° | 180.0° |
| C19 | N18 | C17 | H171 | 178.0° | 179.7° |
| C13 | C04 | C03 | H032 | 22.5° | 30.0° |
| C13 | C04 | C03 | H031 | 143.6° | 150.0° |
| C04 | C13 | C12 | H121 | 1.1° | 0.0° |
| C13 | C07 | N06 | H061 | 180.0° | 179.9° |
| C13 | C07 | C08 | H081 | 177.3° | 179.6° |
| C07 | C13 | C12 | H121 | 179.0° | 180.0° |
| C19 | C14 | C15 | H151 | 176.9° | 180.0° |
| H151 | C15 | C16 | H161 | 1.0° | 0.1° |
| H171 | C17 | C16 | H161 | 1.6° | 0.1° |
| H011 | N01 | C02 | H021 | 59.7° | 60.0° |
| H011 | N01 | C02 | H022 | 59.7° | 60.1° |
| H012 | N01 | C02 | H021 | 60.3° | 63.9° |
| H012 | N01 | C02 | H022 | 179.7° | 176.1° |
| H021 | C02 | C03 | H032 | 167.9° | 180.0° |
| H021 | C02 | C03 | H031 | 71.0° | 60.0° |
| H022 | C02 | C03 | H032 | 48.5° | 60.0° |
| H022 | C02 | C03 | H031 | 169.6° | 180.0° |
| H081 | C08 | C09 | H091 | 2.6° | 0.5° |






