A1EP3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N02 | C01 | sing | 1.47Å | 1.31Å | |
| C03 | N02 | sing | 1.46Å | 1.35Å | |
| C04 | C03 | sing | 1.53Å | 1.53Å | |
| C05 | C04 | sing | 1.51Å | 1.55Å | |
| C06 | C05 | doub | 1.38Å | 1.40Å | Aromatic |
| C08 | C07 | sing | 1.53Å | 1.51Å | |
| C09 | C07 | sing | 1.51Å | 1.55Å | |
| C10 | C09 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C07 | C06 | sing | 1.51Å | 1.57Å | |
| C15 | C06 | sing | 1.39Å | 1.43Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.41Å | Aromatic |
| BR19 | C17 | sing | 1.89Å | 1.93Å | |
| C17 | C16 | sing | 1.39Å | 1.43Å | Aromatic |
| O20 | C16 | sing | 1.36Å | 1.41Å | |
| N02 | C08 | sing | 1.47Å | 1.37Å | |
| C05 | C18 | sing | 1.39Å | 1.41Å | Aromatic |
| C09 | C14 | sing | 1.38Å | 1.42Å | Aromatic |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| O20 | H201 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | N02 | C03 | 109.7° | 111.0° |
| C01 | N02 | C08 | 109.8° | 111.0° |
| N02 | C01 | H012 | 109.5° | 109.4° |
| N02 | C01 | H013 | 109.4° | 109.5° |
| N02 | C01 | H011 | 109.5° | 109.5° |
| N02 | C03 | C04 | 114.1° | 107.9° |
| C03 | N02 | C08 | 114.7° | 111.4° |
| N02 | C03 | H031 | 108.3° | 109.8° |
| N02 | C03 | H032 | 108.3° | 109.8° |
| C03 | C04 | C05 | 112.5° | 110.7° |
| C04 | C03 | H031 | 108.3° | 109.8° |
| C04 | C03 | H032 | 108.3° | 109.8° |
| C03 | C04 | H041 | 108.7° | 109.2° |
| C03 | C04 | H042 | 108.7° | 109.2° |
| C04 | C05 | C06 | 121.4° | 122.2° |
| C04 | C05 | C18 | 119.1° | 117.9° |
| C05 | C04 | H041 | 108.7° | 109.2° |
| C05 | C04 | H042 | 108.7° | 109.2° |
| C05 | C06 | C07 | 122.9° | 122.9° |
| C05 | C06 | C15 | 121.1° | 119.7° |
| C06 | C05 | C18 | 119.6° | 119.9° |
| C08 | C07 | C09 | 97.6° | 109.1° |
| C08 | C07 | C06 | 113.1° | 111.3° |
| C07 | C08 | N02 | 113.0° | 108.5° |
| C08 | C07 | H071 | 109.1° | 109.2° |
| C07 | C08 | H082 | 108.6° | 109.6° |
| C07 | C08 | H081 | 108.6° | 109.6° |
| C07 | C09 | C10 | 119.2° | 120.0° |
| C09 | C07 | C06 | 119.6° | 109.1° |
| C07 | C09 | C14 | 120.7° | 120.0° |
| C09 | C07 | H071 | 108.6° | 109.1° |
| C09 | C10 | C11 | 120.1° | 120.0° |
| C10 | C09 | C14 | 120.0° | 120.0° |
| C09 | C10 | H101 | 119.9° | 120.0° |
| C10 | C11 | C12 | 119.9° | 120.0° |
| C11 | C10 | H101 | 119.9° | 120.0° |
| C10 | C11 | H111 | 120.1° | 120.0° |
| C11 | C12 | C13 | 120.0° | 120.0° |
| C12 | C11 | H111 | 120.0° | 120.0° |
| C11 | C12 | H121 | 120.0° | 119.9° |
| C12 | C13 | C14 | 120.1° | 120.0° |
| C12 | C13 | H131 | 119.9° | 120.0° |
| C13 | C12 | H121 | 120.0° | 120.0° |
| C13 | C14 | C09 | 119.8° | 120.0° |
| C14 | C13 | H131 | 120.0° | 120.0° |
| C13 | C14 | H141 | 120.1° | 120.0° |
| C07 | C06 | C15 | 116.1° | 117.4° |
| C06 | C07 | H071 | 108.3° | 109.1° |
| C06 | C15 | C16 | 119.1° | 120.5° |
| C06 | C15 | H151 | 120.5° | 119.8° |
| C15 | C16 | C17 | 120.0° | 119.7° |
| C15 | C16 | O20 | 119.9° | 120.1° |
| C16 | C15 | H151 | 120.5° | 119.8° |
| C18 | C17 | BR19 | 119.3° | 120.2° |
| C18 | C17 | C16 | 120.5° | 119.6° |
| C17 | C18 | C05 | 119.8° | 120.6° |
| C17 | C18 | H181 | 120.1° | 119.7° |
| BR19 | C17 | C16 | 120.2° | 120.2° |
| C17 | C16 | O20 | 120.1° | 120.1° |
| C16 | O20 | H201 | 109.5° | 113.9° |
| N02 | C08 | H082 | 108.6° | 109.6° |
| N02 | C08 | H081 | 108.6° | 109.8° |
| C05 | C18 | H181 | 120.1° | 119.7° |
| C09 | C14 | H141 | 120.1° | 120.0° |
| H012 | C01 | H013 | 109.5° | 109.4° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H031 | C03 | H032 | 109.5° | 109.7° |
| H041 | C04 | H042 | 109.5° | 109.2° |
| H082 | C08 | H081 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | N02 | C03 | C08 | 124.1° | 124.3° |
| C01 | N02 | C03 | C04 | 89.1° | 91.2° |
| C01 | N02 | C08 | C07 | 177.3° | 174.5° |
| N02 | C01 | H012 | H013 | 120.0° | 119.9° |
| N02 | C01 | H012 | H011 | 120.0° | 120.0° |
| N02 | C01 | H013 | H011 | 120.0° | 120.1° |
| C01 | N02 | C03 | H031 | 31.6° | 149.3° |
| C01 | N02 | C03 | H032 | 150.2° | 28.5° |
| C01 | N02 | C08 | H082 | 62.2° | 65.8° |
| C01 | N02 | C08 | H081 | 56.8° | 54.8° |
| N02 | C03 | C04 | H031 | 120.7° | 119.6° |
| N02 | C03 | C04 | H032 | 120.7° | 119.7° |
| N02 | C03 | C04 | C05 | 87.9° | 93.1° |
| C03 | N02 | C08 | C07 | 58.6° | 61.2° |
| C03 | N02 | C01 | H012 | 180.0° | 64.0° |
| C03 | N02 | C01 | H013 | 60.0° | 176.1° |
| C03 | N02 | C01 | H011 | 60.0° | 56.0° |
| N02 | C03 | H031 | H032 | 117.9° | 120.8° |
| N02 | C03 | C04 | H041 | 32.6° | 27.2° |
| N02 | C03 | C04 | H042 | 151.7° | 146.6° |
| C03 | N02 | C08 | H082 | 61.9° | 58.5° |
| C03 | N02 | C08 | H081 | 179.2° | 179.0° |
| C03 | C04 | C05 | H041 | 120.4° | 120.3° |
| C03 | C04 | C05 | H042 | 120.5° | 120.3° |
| C03 | C04 | C05 | C06 | 41.3° | 50.2° |
| C04 | C03 | N02 | C08 | 35.0° | 33.1° |
| C03 | C04 | C05 | C18 | 138.7° | 129.4° |
| C04 | C03 | H031 | H032 | 117.9° | 120.8° |
| C03 | C04 | H041 | H042 | 118.6° | 119.4° |
| C04 | C05 | C06 | C18 | 179.9° | 179.6° |
| C04 | C05 | C06 | C07 | 0.4° | 3.8° |
| C04 | C05 | C06 | C15 | 179.7° | 178.0° |
| C04 | C05 | C18 | C17 | 179.9° | 178.8° |
| C05 | C04 | C03 | H031 | 151.4° | 26.5° |
| C05 | C04 | C03 | H032 | 32.8° | 147.2° |
| C05 | C04 | H041 | H042 | 118.6° | 119.3° |
| C04 | C05 | C18 | H181 | 0.1° | 1.3° |
| C05 | C06 | C07 | C08 | 24.9° | 29.4° |
| C05 | C06 | C07 | C09 | 138.9° | 149.8° |
| C05 | C06 | C07 | C15 | 179.3° | 178.3° |
| C05 | C06 | C15 | C16 | 0.5° | 1.6° |
| C06 | C05 | C18 | C17 | 0.1° | 1.6° |
| C05 | C06 | C15 | H151 | 179.5° | 178.7° |
| C06 | C05 | C04 | H041 | 79.1° | 70.1° |
| C06 | C05 | C04 | H042 | 161.8° | 170.5° |
| C05 | C06 | C07 | H071 | 96.1° | 91.1° |
| C06 | C05 | C18 | H181 | 179.9° | 178.4° |
| C08 | C07 | C09 | C06 | 122.1° | 121.8° |
| C08 | C07 | C09 | H071 | 113.1° | 119.1° |
| C08 | C07 | C09 | C10 | 98.7° | 118.2° |
| C08 | C07 | C06 | H071 | 121.0° | 120.5° |
| C08 | C07 | C06 | C15 | 155.8° | 152.3° |
| C07 | C08 | N02 | H082 | 120.5° | 119.7° |
| C07 | C08 | N02 | H081 | 120.5° | 119.8° |
| C08 | C07 | C09 | C14 | 80.8° | 61.8° |
| C07 | C08 | H082 | H081 | 118.4° | 120.4° |
| C07 | C09 | C10 | C14 | 179.5° | 180.0° |
| C07 | C09 | C10 | C11 | 179.8° | 179.7° |
| C07 | C09 | C14 | C13 | 179.9° | 179.4° |
| C09 | C07 | C06 | H071 | 125.0° | 119.1° |
| C09 | C07 | C06 | C15 | 41.8° | 31.9° |
| C09 | C07 | C08 | N02 | 147.7° | 148.2° |
| C07 | C09 | C10 | H101 | 0.2° | 0.1° |
| C09 | C07 | C08 | H082 | 91.8° | 92.1° |
| C09 | C07 | C08 | H081 | 27.1° | 28.3° |
| C07 | C09 | C14 | H141 | 0.1° | 0.0° |
| C09 | C10 | C11 | H101 | 180.0° | 179.7° |
| C09 | C10 | C11 | C12 | 0.1° | 0.0° |
| C10 | C09 | C14 | C13 | 0.4° | 0.5° |
| C10 | C09 | C07 | C06 | 139.3° | 120.0° |
| C10 | C09 | C07 | H071 | 14.4° | 0.9° |
| C09 | C10 | C11 | H111 | 179.9° | 180.0° |
| C10 | C09 | C14 | H141 | 179.6° | 180.0° |
| C10 | C11 | C12 | H111 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.0° | 0.0° |
| C11 | C10 | C09 | C14 | 0.3° | 0.2° |
| C10 | C11 | C12 | H121 | 179.9° | 179.7° |
| C11 | C12 | C13 | H121 | 180.0° | 179.7° |
| C11 | C12 | C13 | C14 | 0.1° | 0.3° |
| C12 | C11 | C10 | H101 | 179.9° | 179.7° |
| C11 | C12 | C13 | H131 | 179.9° | 180.0° |
| C12 | C13 | C14 | H131 | 180.0° | 179.6° |
| C12 | C13 | C14 | C09 | 0.3° | 0.6° |
| C13 | C12 | C11 | H111 | 180.0° | 180.0° |
| C12 | C13 | C14 | H141 | 179.7° | 180.0° |
| C13 | C14 | C09 | H141 | 180.0° | 179.5° |
| C14 | C13 | C12 | H121 | 179.8° | 180.0° |
| C07 | C06 | C15 | C16 | 179.8° | 176.7° |
| C06 | C07 | C08 | N02 | 85.6° | 91.4° |
| C07 | C06 | C05 | C18 | 179.6° | 175.9° |
| C06 | C07 | C09 | C14 | 41.2° | 60.0° |
| C07 | C06 | C15 | H151 | 0.2° | 3.0° |
| C06 | C07 | C08 | H082 | 34.9° | 28.3° |
| C06 | C07 | C08 | H081 | 153.9° | 148.7° |
| C06 | C15 | C16 | H151 | 180.0° | 179.7° |
| C06 | C15 | C16 | C17 | 0.4° | 0.1° |
| C06 | C15 | C16 | O20 | 179.8° | 179.9° |
| C15 | C06 | C05 | C18 | 0.3° | 2.4° |
| C15 | C06 | C07 | H071 | 83.2° | 87.2° |
| C15 | C16 | C17 | C18 | 0.2° | 0.6° |
| C15 | C16 | C17 | BR19 | 180.0° | 179.4° |
| C15 | C16 | C17 | O20 | 179.9° | 180.0° |
| C15 | C16 | O20 | H201 | 180.0° | 90.0° |
| C18 | C17 | BR19 | C16 | 179.8° | 180.0° |
| C18 | C17 | C16 | O20 | 180.0° | 179.3° |
| C17 | C18 | C05 | H181 | 180.0° | 180.0° |
| BR19 | C17 | C16 | O20 | 0.2° | 0.6° |
| BR19 | C17 | C18 | C05 | 179.9° | 179.9° |
| BR19 | C17 | C18 | H181 | 0.2° | 0.1° |
| C16 | C17 | C18 | C05 | 0.0° | 0.1° |
| C17 | C16 | C15 | H151 | 179.6° | 179.8° |
| C16 | C17 | C18 | H181 | 180.0° | 179.9° |
| C17 | C16 | O20 | H201 | 0.2° | 90.0° |
| O20 | C16 | C15 | H151 | 0.3° | 0.2° |
| C08 | N02 | C01 | H012 | 53.1° | 60.5° |
| C08 | N02 | C01 | H013 | 173.1° | 59.4° |
| C08 | N02 | C01 | H011 | 66.9° | 179.5° |
| C08 | N02 | C03 | H031 | 155.6° | 86.4° |
| C08 | N02 | C03 | H032 | 85.7° | 152.8° |
| N02 | C08 | C07 | H071 | 34.9° | 29.1° |
| N02 | C08 | H082 | H081 | 118.4° | 120.6° |
| C18 | C05 | C04 | H041 | 100.8° | 110.2° |
| C18 | C05 | C04 | H042 | 18.3° | 9.1° |
| C14 | C09 | C10 | H101 | 179.7° | 179.9° |
| C09 | C14 | C13 | H131 | 179.7° | 179.8° |
| C14 | C09 | C07 | H071 | 166.1° | 179.1° |
| H101 | C10 | C11 | H111 | 0.1° | 0.3° |
| H131 | C13 | C12 | H121 | 0.2° | 0.4° |
| H131 | C13 | C14 | H141 | 0.3° | 0.3° |
| H012 | C01 | H013 | H011 | 120.0° | 120.0° |
| H031 | C03 | C04 | H041 | 88.1° | 146.8° |
| H031 | C03 | C04 | H042 | 31.0° | 93.8° |
| H032 | C03 | C04 | H041 | 153.2° | 92.5° |
| H032 | C03 | C04 | H042 | 87.7° | 26.9° |
| H071 | C07 | C08 | H082 | 155.4° | 148.8° |
| H071 | C07 | C08 | H081 | 85.6° | 90.8° |
| H111 | C11 | C12 | H121 | 0.0° | 0.3° |
