A1BNN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | SE01 | sing | 1.96Å | 1.94Å | |
| C03 | C02 | sing | 1.53Å | 1.52Å | |
| C04 | C03 | sing | 1.53Å | 1.52Å | |
| C05 | C04 | sing | 1.53Å | 1.51Å | |
| C06 | C05 | sing | 1.53Å | 1.52Å | |
| C07 | C06 | sing | 1.51Å | 1.53Å | |
| C09 | N08 | sing | 1.40Å | 1.45Å | |
| C10 | C09 | doub | 1.39Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| N08 | C07 | sing | 1.35Å | 1.45Å | |
| O15 | C07 | doub | 1.21Å | 1.18Å | |
| C09 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| 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 | |
| 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 | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| N08 | H081 | sing | 0.97Å | 1.00Å | |
| SE01 | H011 | sing | 1.56Å | 1.46Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| SE01 | C02 | C03 | 111.6° | 109.4° |
| SE01 | C02 | H021 | 108.9° | 109.5° |
| SE01 | C02 | H022 | 108.9° | 109.4° |
| C02 | SE01 | H011 | 109.5° | 101.0° |
| C02 | C03 | C04 | 109.5° | 109.4° |
| C03 | C02 | H021 | 108.9° | 109.5° |
| C03 | C02 | H022 | 109.0° | 109.5° |
| C02 | C03 | H032 | 109.4° | 109.5° |
| C02 | C03 | H031 | 109.4° | 109.5° |
| C03 | C04 | C05 | 116.8° | 109.4° |
| C04 | C03 | H032 | 109.4° | 109.5° |
| C04 | C03 | H031 | 109.5° | 109.5° |
| C03 | C04 | H042 | 107.6° | 109.5° |
| C03 | C04 | H041 | 107.6° | 109.5° |
| C04 | C05 | C06 | 109.6° | 109.4° |
| C05 | C04 | H042 | 107.6° | 109.5° |
| C05 | C04 | H041 | 107.6° | 109.5° |
| C04 | C05 | H051 | 109.4° | 109.5° |
| C04 | C05 | H052 | 109.4° | 109.5° |
| C05 | C06 | C07 | 114.8° | 109.5° |
| C06 | C05 | H051 | 109.4° | 109.5° |
| C06 | C05 | H052 | 109.4° | 109.4° |
| C05 | C06 | H061 | 108.1° | 109.5° |
| C05 | C06 | H062 | 108.1° | 109.5° |
| C06 | C07 | N08 | 117.4° | 120.0° |
| C06 | C07 | O15 | 120.5° | 120.0° |
| C07 | C06 | H061 | 108.1° | 109.5° |
| C07 | C06 | H062 | 108.2° | 109.5° |
| N08 | C09 | C10 | 123.0° | 120.1° |
| C09 | N08 | C07 | 125.4° | 120.0° |
| N08 | C09 | C14 | 117.6° | 120.1° |
| C09 | N08 | H081 | 117.3° | 120.0° |
| C09 | C10 | C11 | 120.2° | 120.0° |
| C10 | C09 | C14 | 119.5° | 119.8° |
| C09 | C10 | H101 | 119.9° | 120.0° |
| C10 | C11 | C12 | 120.0° | 120.1° |
| C11 | C10 | H101 | 119.9° | 120.0° |
| C10 | C11 | H111 | 120.0° | 120.0° |
| C11 | C12 | C13 | 120.4° | 120.1° |
| C12 | C11 | H111 | 120.0° | 120.0° |
| C11 | C12 | H121 | 119.8° | 120.0° |
| C12 | C13 | C14 | 119.4° | 120.1° |
| C12 | C13 | H131 | 120.3° | 119.9° |
| C13 | C12 | H121 | 119.8° | 119.9° |
| C13 | C14 | C09 | 120.5° | 119.9° |
| C14 | C13 | H131 | 120.3° | 120.0° |
| C13 | C14 | H141 | 119.7° | 120.0° |
| N08 | C07 | O15 | 122.1° | 120.0° |
| C07 | N08 | H081 | 117.3° | 120.0° |
| C09 | C14 | H141 | 119.7° | 120.0° |
| H021 | C02 | H022 | 109.4° | 109.5° |
| H032 | C03 | H031 | 109.5° | 109.5° |
| H042 | C04 | H041 | 109.5° | 109.5° |
| H051 | C05 | H052 | 109.5° | 109.5° |
| H061 | C06 | H062 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| SE01 | C02 | C03 | H021 | 120.3° | 120.0° |
| SE01 | C02 | C03 | H022 | 120.3° | 120.0° |
| SE01 | C02 | C03 | C04 | 161.4° | 180.0° |
| SE01 | C02 | H021 | H022 | 119.0° | 120.0° |
| SE01 | C02 | C03 | H032 | 41.5° | 60.0° |
| SE01 | C02 | C03 | H031 | 78.5° | 60.0° |
| C02 | C03 | C04 | H032 | 120.0° | 120.0° |
| C02 | C03 | C04 | H031 | 120.0° | 120.0° |
| C02 | C03 | C04 | C05 | 134.4° | 180.0° |
| C03 | C02 | H021 | H022 | 119.1° | 120.0° |
| C02 | C03 | H032 | H031 | 120.0° | 120.0° |
| C02 | C03 | C04 | H042 | 13.3° | 60.0° |
| C02 | C03 | C04 | H041 | 104.5° | 60.0° |
| C03 | C02 | SE01 | H011 | 180.0° | 180.0° |
| C03 | C04 | C05 | H042 | 121.1° | 120.0° |
| C03 | C04 | C05 | H041 | 121.1° | 119.9° |
| C03 | C04 | C05 | C06 | 172.8° | 180.0° |
| C04 | C03 | C02 | H021 | 78.2° | 60.0° |
| C04 | C03 | C02 | H022 | 41.1° | 60.0° |
| C04 | C03 | H032 | H031 | 120.0° | 120.0° |
| C03 | C04 | H042 | H041 | 116.6° | 120.0° |
| C03 | C04 | C05 | H051 | 67.1° | 60.0° |
| C03 | C04 | C05 | H052 | 52.8° | 60.1° |
| C04 | C05 | C06 | H051 | 120.0° | 120.0° |
| C04 | C05 | C06 | H052 | 120.0° | 120.0° |
| C04 | C05 | C06 | C07 | 144.2° | 180.0° |
| C05 | C04 | C03 | H032 | 105.6° | 60.0° |
| C05 | C04 | C03 | H031 | 14.4° | 60.0° |
| C05 | C04 | H042 | H041 | 116.7° | 120.1° |
| C04 | C05 | H051 | H052 | 119.9° | 120.1° |
| C04 | C05 | C06 | H061 | 95.0° | 60.0° |
| C04 | C05 | C06 | H062 | 23.4° | 60.0° |
| C05 | C06 | C07 | H061 | 120.8° | 120.0° |
| C05 | C06 | C07 | H062 | 120.8° | 120.0° |
| C05 | C06 | C07 | N08 | 168.4° | 180.0° |
| C05 | C06 | C07 | O15 | 11.5° | 0.0° |
| C06 | C05 | C04 | H042 | 51.8° | 60.0° |
| C06 | C05 | C04 | H041 | 66.1° | 60.0° |
| C06 | C05 | H051 | H052 | 119.9° | 120.0° |
| C05 | C06 | H061 | H062 | 117.6° | 120.0° |
| C06 | C07 | N08 | C09 | 179.0° | 175.4° |
| C06 | C07 | N08 | O15 | 179.8° | 179.9° |
| C07 | C06 | C05 | H051 | 24.2° | 60.0° |
| C07 | C06 | C05 | H052 | 95.8° | 60.0° |
| C07 | C06 | H061 | H062 | 117.6° | 120.0° |
| C06 | C07 | N08 | H081 | 1.0° | 4.7° |
| N08 | C09 | C10 | C14 | 179.8° | 180.0° |
| N08 | C09 | C10 | C11 | 179.5° | 179.7° |
| N08 | C09 | C14 | C13 | 179.8° | 180.0° |
| C09 | N08 | C07 | H081 | 180.0° | 180.0° |
| C09 | N08 | C07 | O15 | 1.1° | 4.6° |
| N08 | C09 | C10 | H101 | 0.5° | 0.0° |
| N08 | C09 | C14 | H141 | 0.2° | 0.1° |
| C09 | C10 | C11 | H101 | 180.0° | 179.7° |
| C09 | C10 | C11 | C12 | 0.5° | 0.6° |
| C10 | C09 | C14 | C13 | 0.1° | 0.0° |
| C10 | C09 | N08 | C07 | 28.4° | 144.9° |
| C09 | C10 | C11 | H111 | 179.5° | 179.9° |
| C10 | C09 | C14 | H141 | 179.9° | 179.9° |
| C10 | C09 | N08 | H081 | 151.6° | 35.1° |
| C10 | C11 | C12 | H111 | 180.0° | 179.5° |
| C10 | C11 | C12 | C13 | 0.5° | 0.6° |
| C11 | C10 | C09 | C14 | 0.3° | 0.3° |
| C10 | C11 | C12 | H121 | 179.5° | 179.5° |
| C11 | C12 | C13 | H121 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.3° | 0.3° |
| C11 | C12 | C13 | H131 | 179.7° | 180.0° |
| C12 | C11 | C10 | H101 | 179.5° | 179.7° |
| C12 | C13 | C14 | H131 | 180.0° | 179.7° |
| C12 | C13 | C14 | C09 | 0.1° | 0.0° |
| C13 | C12 | C11 | H111 | 179.5° | 180.0° |
| C12 | C13 | C14 | H141 | 179.9° | 179.9° |
| C13 | C14 | C09 | H141 | 180.0° | 179.9° |
| C14 | C13 | C12 | H121 | 179.7° | 179.8° |
| C07 | N08 | C09 | C14 | 151.4° | 35.1° |
| N08 | C07 | C06 | H061 | 47.6° | 60.1° |
| N08 | C07 | C06 | H062 | 70.8° | 60.0° |
| O15 | C07 | C06 | H061 | 132.2° | 120.0° |
| O15 | C07 | C06 | H062 | 109.3° | 120.0° |
| O15 | C07 | N08 | H081 | 178.9° | 175.4° |
| C09 | C14 | C13 | H131 | 179.9° | 179.7° |
| C14 | C09 | C10 | H101 | 179.7° | 180.0° |
| C14 | C09 | N08 | H081 | 28.6° | 144.9° |
| H131 | C13 | C12 | H121 | 0.3° | 0.1° |
| H131 | C13 | C14 | H141 | 0.1° | 0.2° |
| H021 | C02 | C03 | H032 | 161.8° | 59.9° |
| H021 | C02 | C03 | H031 | 41.8° | 180.0° |
| H021 | C02 | SE01 | H011 | 59.7° | 60.0° |
| H022 | C02 | C03 | H032 | 78.9° | 180.0° |
| H022 | C02 | C03 | H031 | 161.1° | 60.0° |
| H022 | C02 | SE01 | H011 | 59.6° | 60.0° |
| H032 | C03 | C04 | H042 | 133.3° | 180.0° |
| H032 | C03 | C04 | H041 | 15.5° | 60.0° |
| H031 | C03 | C04 | H042 | 106.7° | 60.0° |
| H031 | C03 | C04 | H041 | 135.5° | 180.0° |
| H042 | C04 | C05 | H051 | 171.8° | 180.0° |
| H042 | C04 | C05 | H052 | 68.2° | 59.9° |
| H041 | C04 | C05 | H051 | 53.9° | 59.9° |
| H041 | C04 | C05 | H052 | 173.9° | NaN° |
| H051 | C05 | C06 | H061 | 144.9° | 180.0° |
| H051 | C05 | C06 | H062 | 96.6° | 60.0° |
| H052 | C05 | C06 | H061 | 25.0° | 60.0° |
| H052 | C05 | C06 | H062 | 143.4° | 180.0° |
| H101 | C10 | C11 | H111 | 0.5° | 0.2° |
| H111 | C11 | C12 | H121 | 0.5° | 0.0° |
