A1BVB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | sing | 1.53Å | 1.53Å | |
| C04 | N03 | sing | 1.47Å | 1.46Å | |
| N03 | C02 | sing | 1.47Å | 1.45Å | |
| C05 | C02 | sing | 1.51Å | 1.52Å | |
| C07 | N06 | sing | 1.39Å | 1.46Å | |
| N08 | C07 | doub | 1.32Å | 1.32Å | Aromatic |
| C09 | N08 | sing | 1.33Å | 1.33Å | Aromatic |
| C11 | C10 | trip | 1.17Å | 1.16Å | |
| C12 | C11 | sing | 1.43Å | 1.50Å | |
| C13 | C12 | doub | 1.36Å | 1.42Å | Aromatic |
| N14 | C13 | sing | 1.31Å | 1.48Å | Aromatic |
| C15 | N14 | doub | 1.29Å | 1.40Å | Aromatic |
| S16 | C15 | sing | 1.71Å | 1.63Å | Aromatic |
| C10 | C09 | sing | 1.43Å | 1.51Å | |
| C17 | C09 | doub | 1.40Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| N06 | C05 | sing | 1.35Å | 1.47Å | |
| O20 | C05 | doub | 1.21Å | 1.19Å | |
| C07 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | S16 | sing | 1.76Å | 1.60Å | Aromatic |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | 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 | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C04 | H043 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| N03 | H031 | sing | 1.01Å | 1.00Å | |
| N06 | H061 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | N03 | 109.2° | 109.5° |
| C01 | C02 | C05 | 108.7° | 109.4° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C01 | C02 | H021 | 109.3° | 109.5° |
| C04 | N03 | C02 | 108.4° | 111.0° |
| N03 | C04 | H043 | 109.5° | 109.4° |
| N03 | C04 | H042 | 109.5° | 109.5° |
| N03 | C04 | H041 | 109.5° | 109.5° |
| C04 | N03 | H031 | 109.7° | 111.0° |
| N03 | C02 | C05 | 109.7° | 109.5° |
| N03 | C02 | H021 | 110.5° | 109.5° |
| C02 | N03 | H031 | 109.7° | 111.0° |
| C02 | C05 | N06 | 119.7° | 120.0° |
| C02 | C05 | O20 | 117.5° | 119.9° |
| C05 | C02 | H021 | 109.4° | 109.4° |
| N06 | C07 | N08 | 118.4° | 119.6° |
| C07 | N06 | C05 | 123.9° | 120.0° |
| N06 | C07 | C19 | 122.2° | 119.6° |
| C07 | N06 | H061 | 118.0° | 120.0° |
| C07 | N08 | C09 | 121.3° | 121.5° |
| N08 | C07 | C19 | 119.4° | 120.8° |
| N08 | C09 | C10 | 116.1° | 119.7° |
| N08 | C09 | C17 | 122.7° | 120.5° |
| C10 | C11 | C12 | 170.0° | 180.0° |
| C11 | C10 | C09 | 171.9° | 180.0° |
| C11 | C12 | C13 | 126.8° | 126.2° |
| C11 | C12 | S16 | 121.5° | 126.1° |
| C12 | C13 | N14 | 108.6° | 114.2° |
| C13 | C12 | S16 | 111.8° | 107.7° |
| C12 | C13 | H131 | 125.7° | 122.9° |
| C13 | N14 | C15 | 111.3° | 117.3° |
| N14 | C13 | H131 | 125.7° | 122.9° |
| N14 | C15 | S16 | 110.1° | 110.5° |
| N14 | C15 | H151 | 124.9° | 124.8° |
| C15 | S16 | C12 | 98.1° | 90.3° |
| S16 | C15 | H151 | 124.9° | 124.7° |
| C10 | C09 | C17 | 121.2° | 119.7° |
| C09 | C17 | C18 | 118.4° | 119.2° |
| C09 | C17 | H171 | 120.8° | 120.4° |
| C17 | C18 | C19 | 117.0° | 118.6° |
| C18 | C17 | H171 | 120.8° | 120.4° |
| C17 | C18 | H181 | 121.5° | 120.7° |
| C18 | C19 | C07 | 121.2° | 119.4° |
| C19 | C18 | H181 | 121.5° | 120.7° |
| C18 | C19 | H191 | 119.4° | 120.3° |
| N06 | C05 | O20 | 122.7° | 120.1° |
| C05 | N06 | H061 | 118.1° | 120.0° |
| C07 | C19 | H191 | 119.4° | 120.3° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H011 | 109.5° | 109.4° |
| H013 | C01 | H011 | 109.4° | 109.5° |
| H043 | C04 | H042 | 109.5° | 109.5° |
| H043 | C04 | H041 | 109.5° | 109.5° |
| H042 | C04 | H041 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | N03 | C04 | 126.6° | 85.0° |
| C01 | C02 | N03 | C05 | 119.0° | 120.0° |
| C01 | C02 | N03 | H021 | 120.3° | 120.0° |
| C01 | C02 | C05 | H021 | 119.3° | 119.9° |
| C01 | C02 | C05 | N06 | 82.4° | 60.0° |
| C01 | C02 | C05 | O20 | 96.6° | 120.0° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H011 | 120.0° | 120.0° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C01 | C02 | N03 | H031 | 6.8° | 38.9° |
| C04 | N03 | C02 | H031 | 119.8° | 124.0° |
| C04 | N03 | C02 | C05 | 114.3° | 155.0° |
| C04 | N03 | C02 | H021 | 6.4° | 35.0° |
| N03 | C04 | H043 | H042 | 120.0° | 120.0° |
| N03 | C04 | H043 | H041 | 120.0° | 120.0° |
| N03 | C04 | H042 | H041 | 120.0° | 120.0° |
| N03 | C02 | C05 | H021 | 121.3° | 120.0° |
| N03 | C02 | C05 | N06 | 158.3° | 180.0° |
| N03 | C02 | C05 | O20 | 22.8° | 0.0° |
| N03 | C02 | C01 | H012 | 180.0° | 60.0° |
| N03 | C02 | C01 | H013 | 60.0° | 60.0° |
| N03 | C02 | C01 | H011 | 60.0° | 180.0° |
| C02 | N03 | C04 | H043 | 180.0° | 60.0° |
| C02 | N03 | C04 | H042 | 60.0° | 60.0° |
| C02 | N03 | C04 | H041 | 60.0° | 180.0° |
| C02 | C05 | N06 | C07 | 178.0° | 174.9° |
| C02 | C05 | N06 | O20 | 178.9° | 180.0° |
| C05 | C02 | C01 | H012 | 60.3° | 179.9° |
| C05 | C02 | C01 | H013 | 179.6° | 60.0° |
| C05 | C02 | C01 | H011 | 59.7° | 60.0° |
| C05 | C02 | N03 | H031 | 125.9° | 81.0° |
| C02 | C05 | N06 | H061 | 2.0° | 5.1° |
| N06 | C07 | N08 | C19 | 178.4° | 179.7° |
| N06 | C07 | N08 | C09 | 179.9° | 179.7° |
| N06 | C07 | C19 | C18 | 179.5° | 180.0° |
| C07 | N06 | C05 | H061 | 180.0° | 179.9° |
| C07 | N06 | C05 | O20 | 0.9° | 5.1° |
| N06 | C07 | C19 | H191 | 0.5° | 0.3° |
| C07 | N08 | C09 | C10 | 178.3° | 179.5° |
| C07 | N08 | C09 | C17 | 1.4° | 0.5° |
| N08 | C07 | C19 | C18 | 1.1° | 0.3° |
| N08 | C07 | N06 | C05 | 171.1° | 5.3° |
| N08 | C07 | C19 | H191 | 178.9° | 180.0° |
| N08 | C07 | N06 | H061 | 8.9° | 174.6° |
| N08 | C09 | C10 | C11 | 13.4° | 145.3° |
| N08 | C09 | C10 | C17 | 179.7° | 180.0° |
| N08 | C09 | C17 | C18 | 0.5° | 0.3° |
| C09 | N08 | C07 | C19 | 1.7° | 0.5° |
| N08 | C09 | C17 | H171 | 179.5° | 180.0° |
| C10 | C11 | C12 | C13 | 177.2° | 34.7° |
| C11 | C10 | C09 | C17 | 166.9° | 34.7° |
| C10 | C11 | C12 | S16 | 2.9° | 145.3° |
| C11 | C12 | C13 | S16 | 179.9° | 180.0° |
| C11 | C12 | C13 | N14 | 179.6° | 179.7° |
| C11 | C12 | S16 | C15 | 179.5° | 179.7° |
| C12 | C11 | C10 | C09 | 41.1° | 180.0° |
| C11 | C12 | C13 | H131 | 0.5° | 0.1° |
| C12 | C13 | N14 | H131 | 180.0° | 179.6° |
| C12 | C13 | N14 | C15 | 0.1° | 0.1° |
| C13 | C12 | S16 | C15 | 0.5° | 0.3° |
| C13 | N14 | C15 | S16 | 0.3° | 0.2° |
| N14 | C13 | C12 | S16 | 0.4° | 0.3° |
| C13 | N14 | C15 | H151 | 179.7° | 180.0° |
| N14 | C15 | S16 | H151 | 180.0° | 179.8° |
| N14 | C15 | S16 | C12 | 0.4° | 0.3° |
| C15 | N14 | C13 | H131 | 179.9° | 179.7° |
| C10 | C09 | C17 | C18 | 179.2° | 179.7° |
| C10 | C09 | C17 | H171 | 0.8° | 0.1° |
| C09 | C17 | C18 | H171 | 180.0° | 179.7° |
| C09 | C17 | C18 | C19 | 0.1° | 0.1° |
| C09 | C17 | C18 | H181 | 180.0° | 180.0° |
| C17 | C18 | C19 | H181 | 180.0° | 179.9° |
| C17 | C18 | C19 | C07 | 0.2° | 0.1° |
| C17 | C18 | C19 | H191 | 179.8° | 179.7° |
| C18 | C19 | C07 | H191 | 180.0° | 179.7° |
| C19 | C18 | C17 | H171 | 180.0° | 179.7° |
| C05 | N06 | C07 | C19 | 7.3° | 174.9° |
| N06 | C05 | C02 | H021 | 37.0° | 60.0° |
| O20 | C05 | C02 | H021 | 144.1° | 120.0° |
| O20 | C05 | N06 | H061 | 179.1° | 174.9° |
| C07 | C19 | C18 | H181 | 179.7° | 180.0° |
| C19 | C07 | N06 | H061 | 172.7° | 5.1° |
| S16 | C12 | C13 | H131 | 179.6° | 179.9° |
| C12 | S16 | C15 | H151 | 179.6° | 179.9° |
| H171 | C17 | C18 | H181 | 0.0° | 0.4° |
| H012 | C01 | H013 | H011 | 120.0° | 120.0° |
| H012 | C01 | C02 | H021 | 59.1° | 60.0° |
| H013 | C01 | C02 | H021 | 61.0° | 179.9° |
| H011 | C01 | C02 | H021 | 179.1° | 59.9° |
| H021 | C02 | N03 | H031 | 113.5° | 159.0° |
| H043 | C04 | H042 | H041 | 120.0° | 120.0° |
| H043 | C04 | N03 | H031 | 60.2° | 64.0° |
| H042 | C04 | N03 | H031 | 59.8° | 176.0° |
| H041 | C04 | N03 | H031 | 179.8° | 56.0° |
| H181 | C18 | C19 | H191 | 0.2° | 0.4° |
