QA5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O13 | C12 | doub | 1.21Å | 1.18Å | |
| C10 | C09 | sing | 1.51Å | 1.52Å | |
| C12 | C14 | sing | 1.51Å | 1.54Å | |
| C12 | C11 | sing | 1.46Å | 1.53Å | |
| C09 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C09 | N08 | sing | 1.35Å | 1.33Å | Aromatic |
| C11 | C06 | sing | 1.47Å | 1.40Å | Aromatic |
| N08 | C07 | sing | 1.37Å | 1.35Å | Aromatic |
| C03 | C02 | sing | 1.53Å | 1.52Å | |
| C06 | C07 | doub | 1.36Å | 1.38Å | Aromatic |
| C06 | C05 | sing | 1.51Å | 1.57Å | |
| C04 | C05 | sing | 1.53Å | 1.53Å | |
| C04 | C02 | sing | 1.53Å | 1.55Å | |
| C07 | C15 | sing | 1.48Å | 1.54Å | |
| C02 | C01 | sing | 1.53Å | 1.54Å | |
| C15 | C16 | doub | 1.35Å | 1.41Å | Aromatic |
| C15 | N23 | sing | 1.33Å | 1.47Å | Aromatic |
| C16 | S17 | sing | 1.76Å | 1.61Å | Aromatic |
| N23 | C18 | doub | 1.30Å | 1.40Å | Aromatic |
| C18 | S17 | sing | 1.76Å | 1.63Å | Aromatic |
| C18 | N19 | sing | 1.36Å | 1.47Å | |
| N21 | C20 | sing | 1.37Å | 1.46Å | |
| N19 | C20 | doub | 1.32Å | 1.27Å | |
| C20 | N22 | sing | 1.37Å | 1.46Å | |
| C10 | H103 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H143 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C03 | H033 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| N08 | H081 | sing | 0.97Å | 1.00Å | |
| N21 | H212 | sing | 0.97Å | 1.00Å | |
| N21 | H211 | sing | 0.97Å | 1.00Å | |
| N22 | H221 | sing | 0.97Å | 1.00Å | |
| N22 | H222 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O13 | C12 | C14 | 121.0° | 120.0° |
| O13 | C12 | C11 | 118.7° | 120.0° |
| C10 | C09 | C11 | 129.4° | 125.8° |
| C10 | C09 | N08 | 122.6° | 125.8° |
| C09 | C10 | H103 | 109.5° | 109.5° |
| C09 | C10 | H102 | 109.5° | 109.4° |
| C09 | C10 | H101 | 109.4° | 109.4° |
| C14 | C12 | C11 | 120.3° | 120.0° |
| C12 | C14 | H142 | 109.5° | 109.5° |
| C12 | C14 | H141 | 109.4° | 109.5° |
| C12 | C14 | H143 | 109.5° | 109.5° |
| C12 | C11 | C09 | 123.2° | 126.9° |
| C12 | C11 | C06 | 129.3° | 127.0° |
| C11 | C09 | N08 | 108.0° | 108.4° |
| C09 | C11 | C06 | 107.5° | 106.1° |
| C09 | N08 | C07 | 109.7° | 110.3° |
| C09 | N08 | H081 | 125.2° | 124.9° |
| C11 | C06 | C07 | 105.8° | 106.3° |
| C11 | C06 | C05 | 130.4° | 126.9° |
| N08 | C07 | C06 | 109.0° | 108.8° |
| N08 | C07 | C15 | 122.2° | 125.6° |
| C07 | N08 | H081 | 125.2° | 124.8° |
| C03 | C02 | C04 | 111.3° | 109.5° |
| C03 | C02 | C01 | 109.6° | 109.4° |
| C03 | C02 | H021 | 108.9° | 109.5° |
| C02 | C03 | H033 | 109.5° | 109.5° |
| C02 | C03 | H032 | 109.5° | 109.4° |
| C02 | C03 | H031 | 109.5° | 109.5° |
| C07 | C06 | C05 | 123.8° | 126.9° |
| C06 | C07 | C15 | 128.8° | 125.6° |
| C06 | C05 | C04 | 110.8° | 109.4° |
| C06 | C05 | H052 | 109.2° | 109.5° |
| C06 | C05 | H051 | 109.1° | 109.5° |
| C05 | C04 | C02 | 116.4° | 109.4° |
| C05 | C04 | H041 | 107.7° | 109.5° |
| C05 | C04 | H042 | 107.7° | 109.5° |
| C04 | C05 | H052 | 109.1° | 109.4° |
| C04 | C05 | H051 | 109.2° | 109.5° |
| C04 | C02 | C01 | 109.7° | 109.5° |
| C04 | C02 | H021 | 108.5° | 109.5° |
| C02 | C04 | H041 | 107.7° | 109.4° |
| C02 | C04 | H042 | 107.7° | 109.5° |
| C07 | C15 | C16 | 122.7° | 122.3° |
| C07 | C15 | N23 | 125.7° | 122.3° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C01 | C02 | H021 | 108.7° | 109.5° |
| C16 | C15 | N23 | 111.6° | 115.4° |
| C15 | C16 | S17 | 108.8° | 108.3° |
| C15 | C16 | H161 | 125.6° | 125.9° |
| C15 | N23 | C18 | 110.4° | 116.9° |
| C16 | S17 | C18 | 99.5° | 90.1° |
| S17 | C16 | H161 | 125.6° | 125.8° |
| N23 | C18 | S17 | 109.7° | 109.4° |
| N23 | C18 | N19 | 125.8° | 125.3° |
| S17 | C18 | N19 | 124.4° | 125.3° |
| C18 | N19 | C20 | 125.3° | 120.0° |
| N21 | C20 | N19 | 123.7° | 120.0° |
| N21 | C20 | N22 | 118.2° | 120.0° |
| C20 | N21 | H212 | 120.0° | 120.0° |
| C20 | N21 | H211 | 120.0° | 120.0° |
| N19 | C20 | N22 | 118.1° | 120.1° |
| C20 | N22 | H221 | 120.0° | 120.0° |
| C20 | N22 | H222 | 120.0° | 120.0° |
| H103 | C10 | H102 | 109.5° | 109.5° |
| H103 | C10 | H101 | 109.5° | 109.5° |
| H102 | C10 | H101 | 109.5° | 109.5° |
| H142 | C14 | H141 | 109.5° | 109.4° |
| H142 | C14 | H143 | 109.4° | 109.5° |
| H141 | C14 | H143 | 109.5° | 109.5° |
| H013 | C01 | H012 | 109.5° | 109.5° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H012 | C01 | H011 | 109.4° | 109.4° |
| H033 | C03 | H032 | 109.5° | 109.4° |
| H033 | C03 | H031 | 109.5° | 109.5° |
| H032 | C03 | H031 | 109.4° | 109.5° |
| H041 | C04 | H042 | 109.5° | 109.5° |
| H052 | C05 | H051 | 109.5° | 109.5° |
| H212 | N21 | H211 | 120.0° | 120.0° |
| H221 | N22 | H222 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O13 | C12 | C14 | C11 | 179.2° | 180.0° |
| O13 | C12 | C11 | C09 | 13.2° | 94.5° |
| O13 | C12 | C11 | C06 | 166.7° | 85.2° |
| O13 | C12 | C14 | H142 | 0.0° | 85.0° |
| O13 | C12 | C14 | H141 | 120.0° | 35.0° |
| O13 | C12 | C14 | H143 | 120.0° | 155.0° |
| C10 | C09 | C11 | C12 | 0.2° | 0.3° |
| C10 | C09 | C11 | N08 | 179.3° | 179.6° |
| C10 | C09 | C11 | C06 | 179.7° | 180.0° |
| C10 | C09 | N08 | C07 | 179.5° | 180.0° |
| C09 | C10 | H103 | H102 | 120.0° | 119.9° |
| C09 | C10 | H103 | H101 | 120.0° | 120.0° |
| C09 | C10 | H102 | H101 | 120.0° | 120.0° |
| C10 | C09 | N08 | H081 | 0.5° | 0.0° |
| C14 | C12 | C11 | C09 | 167.6° | 85.5° |
| C14 | C12 | C11 | C06 | 12.5° | 94.8° |
| C12 | C14 | H142 | H141 | 120.0° | 120.0° |
| C12 | C14 | H142 | H143 | 120.0° | 120.0° |
| C12 | C14 | H141 | H143 | 120.0° | 120.0° |
| C12 | C11 | C09 | C06 | 179.9° | 179.8° |
| C12 | C11 | C09 | N08 | 179.5° | 179.8° |
| C12 | C11 | C06 | C07 | 179.4° | 180.0° |
| C12 | C11 | C06 | C05 | 0.2° | 0.1° |
| C11 | C12 | C14 | H142 | 179.2° | 95.0° |
| C11 | C12 | C14 | H141 | 59.2° | 145.0° |
| C11 | C12 | C14 | H143 | 60.8° | 25.0° |
| C11 | C09 | N08 | C07 | 0.2° | 0.4° |
| C09 | C11 | C06 | C07 | 0.5° | 0.2° |
| C09 | C11 | C06 | C05 | 179.9° | 179.7° |
| C11 | C09 | C10 | H103 | 90.5° | 84.9° |
| C11 | C09 | C10 | H102 | 149.6° | 155.1° |
| C11 | C09 | C10 | H101 | 29.5° | 35.1° |
| C11 | C09 | N08 | H081 | 179.8° | 179.6° |
| N08 | C09 | C11 | C06 | 0.4° | 0.4° |
| C09 | N08 | C07 | H081 | 180.0° | 180.0° |
| C09 | N08 | C07 | C06 | 0.1° | 0.3° |
| C09 | N08 | C07 | C15 | 179.4° | 179.7° |
| N08 | C09 | C10 | H103 | 90.3° | 94.6° |
| N08 | C09 | C10 | H102 | 29.6° | 25.4° |
| N08 | C09 | C10 | H101 | 149.7° | 145.4° |
| C11 | C06 | C07 | N08 | 0.4° | 0.0° |
| C11 | C06 | C07 | C05 | 179.6° | 180.0° |
| C11 | C06 | C05 | C04 | 96.3° | 90.0° |
| C11 | C06 | C07 | C15 | 179.6° | 179.9° |
| C11 | C06 | C05 | H052 | 23.9° | 30.0° |
| C11 | C06 | C05 | H051 | 143.5° | 150.0° |
| N08 | C07 | C06 | C15 | 179.2° | 179.9° |
| N08 | C07 | C06 | C05 | 180.0° | 180.0° |
| N08 | C07 | C15 | C16 | 24.3° | 24.9° |
| N08 | C07 | C15 | N23 | 154.5° | 155.3° |
| C03 | C02 | C04 | C05 | 83.3° | 175.0° |
| C03 | C02 | C04 | C01 | 121.5° | 119.9° |
| C03 | C02 | C04 | H021 | 119.8° | 120.0° |
| C03 | C02 | C01 | H021 | 119.0° | 120.0° |
| C03 | C02 | C01 | H013 | 180.0° | 60.0° |
| C03 | C02 | C01 | H012 | 60.0° | 180.0° |
| C03 | C02 | C01 | H011 | 60.0° | 60.0° |
| C02 | C03 | H033 | H032 | 120.0° | 119.9° |
| C02 | C03 | H033 | H031 | 120.0° | 120.1° |
| C02 | C03 | H032 | H031 | 120.0° | 120.0° |
| C03 | C02 | C04 | H041 | 155.7° | 55.0° |
| C03 | C02 | C04 | H042 | 37.7° | 65.0° |
| C07 | C06 | C05 | C04 | 84.2° | 90.0° |
| C06 | C07 | C15 | C16 | 156.5° | 155.0° |
| C06 | C07 | C15 | N23 | 24.6° | 24.8° |
| C07 | C06 | C05 | H052 | 155.7° | 150.1° |
| C07 | C06 | C05 | H051 | 36.1° | 30.0° |
| C06 | C07 | N08 | H081 | 179.9° | 179.7° |
| C06 | C05 | C04 | H052 | 120.2° | 120.0° |
| C06 | C05 | C04 | H051 | 120.2° | 120.0° |
| C06 | C05 | C04 | C02 | 168.6° | 180.0° |
| C05 | C06 | C07 | C15 | 0.7° | 0.0° |
| C06 | C05 | C04 | H041 | 70.4° | 60.1° |
| C06 | C05 | C04 | H042 | 47.6° | 60.0° |
| C06 | C05 | H052 | H051 | 119.4° | 120.0° |
| C05 | C04 | C02 | H041 | 121.0° | 120.0° |
| C05 | C04 | C02 | H042 | 121.0° | 120.0° |
| C05 | C04 | C02 | C01 | 155.2° | 65.0° |
| C05 | C04 | C02 | H021 | 36.5° | 55.0° |
| C05 | C04 | H041 | H042 | 116.8° | 120.1° |
| C04 | C05 | H052 | H051 | 119.4° | 120.0° |
| C04 | C02 | C01 | H021 | 118.5° | 120.0° |
| C04 | C02 | C01 | H013 | 57.5° | 180.0° |
| C04 | C02 | C01 | H012 | 62.5° | 60.0° |
| C04 | C02 | C01 | H011 | 177.5° | 60.0° |
| C04 | C02 | C03 | H033 | 180.0° | 59.9° |
| C04 | C02 | C03 | H032 | 60.0° | 60.0° |
| C04 | C02 | C03 | H031 | 60.0° | 180.0° |
| C02 | C04 | H041 | H042 | 116.9° | 120.0° |
| C02 | C04 | C05 | H052 | 48.4° | 60.0° |
| C02 | C04 | C05 | H051 | 71.2° | 60.0° |
| C07 | C15 | C16 | N23 | 179.0° | 179.8° |
| C07 | C15 | C16 | S17 | 178.9° | 179.8° |
| C07 | C15 | N23 | C18 | 179.6° | 179.8° |
| C07 | C15 | C16 | H161 | 1.1° | 0.1° |
| C15 | C07 | N08 | H081 | 0.6° | 0.3° |
| C02 | C01 | H013 | H012 | 120.0° | 120.0° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C02 | C01 | H012 | H011 | 120.0° | 120.0° |
| C01 | C02 | C03 | H033 | 58.5° | 60.0° |
| C01 | C02 | C03 | H032 | 61.6° | 180.0° |
| C01 | C02 | C03 | H031 | 178.5° | 60.0° |
| C01 | C02 | C04 | H041 | 34.1° | 175.0° |
| C01 | C02 | C04 | H042 | 83.8° | 55.0° |
| C15 | C16 | S17 | H161 | 180.0° | 179.9° |
| C16 | C15 | N23 | C18 | 0.6° | 0.1° |
| C15 | C16 | S17 | C18 | 0.6° | 0.0° |
| N23 | C15 | C16 | S17 | 0.1° | 0.1° |
| C15 | N23 | C18 | S17 | 1.0° | 0.1° |
| C15 | N23 | C18 | N19 | 179.1° | 180.0° |
| N23 | C15 | C16 | H161 | 180.0° | 180.0° |
| C16 | S17 | C18 | N23 | 1.0° | 0.0° |
| C16 | S17 | C18 | N19 | 179.1° | 180.0° |
| N23 | C18 | S17 | N19 | 178.1° | 180.0° |
| N23 | C18 | N19 | C20 | 10.4° | 94.8° |
| S17 | C18 | N19 | C20 | 171.8° | 85.2° |
| C18 | S17 | C16 | H161 | 179.4° | 179.9° |
| C18 | N19 | C20 | N21 | 1.1° | 174.6° |
| C18 | N19 | C20 | N22 | 179.3° | 5.4° |
| N21 | C20 | N19 | N22 | 179.6° | 179.9° |
| C20 | N21 | H212 | H211 | 180.0° | 179.9° |
| N21 | C20 | N22 | H221 | 179.6° | 174.8° |
| N21 | C20 | N22 | H222 | 0.4° | 5.2° |
| N19 | C20 | N21 | H212 | 179.6° | 179.9° |
| N19 | C20 | N21 | H211 | 0.4° | 0.0° |
| N19 | C20 | N22 | H221 | 0.0° | 5.3° |
| N19 | C20 | N22 | H222 | 180.0° | 174.7° |
| N22 | C20 | N21 | H212 | 0.0° | 0.0° |
| N22 | C20 | N21 | H211 | 180.0° | 179.9° |
| C20 | N22 | H221 | H222 | 180.0° | 180.0° |
| H103 | C10 | H102 | H101 | 120.0° | 120.1° |
| H142 | C14 | H141 | H143 | 120.0° | 120.0° |
| H013 | C01 | H012 | H011 | 120.0° | 120.0° |
| H013 | C01 | C02 | H021 | 61.0° | 60.0° |
| H012 | C01 | C02 | H021 | 178.9° | 60.0° |
| H011 | C01 | C02 | H021 | 59.0° | 180.0° |
| H021 | C02 | C03 | H033 | 60.4° | 180.0° |
| H021 | C02 | C03 | H032 | 179.6° | 60.0° |
| H021 | C02 | C03 | H031 | 59.6° | 60.0° |
| H021 | C02 | C04 | H041 | 84.5° | 65.0° |
| H021 | C02 | C04 | H042 | 157.5° | 175.0° |
| H033 | C03 | H032 | H031 | 120.0° | 120.0° |
| H041 | C04 | C05 | H052 | 169.4° | 180.0° |
| H041 | C04 | C05 | H051 | 49.8° | 59.9° |
| H042 | C04 | C05 | H052 | 72.6° | 60.0° |
| H042 | C04 | C05 | H051 | 167.8° | 180.0° |
