RQB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N02 | C01 | sing | 1.47Å | 1.48Å | |
| C03 | N02 | sing | 1.37Å | 1.33Å | Aromatic |
| C04 | C03 | doub | 1.34Å | 1.43Å | Aromatic |
| C06 | C05 | sing | 1.53Å | 1.57Å | |
| N07 | C06 | sing | 1.46Å | 1.61Å | |
| C08 | N07 | sing | 1.35Å | 1.61Å | |
| O09 | C08 | doub | 1.21Å | 1.18Å | |
| C10 | C08 | sing | 1.51Å | 1.48Å | |
| C11 | C10 | sing | 1.54Å | 1.41Å | |
| C12 | C11 | sing | 1.55Å | 1.52Å | |
| C13 | C12 | sing | 1.55Å | 1.55Å | |
| N14 | C13 | sing | 1.47Å | 1.37Å | |
| C15 | N14 | sing | 1.34Å | 1.31Å | |
| O16 | C15 | doub | 1.21Å | 1.17Å | |
| C05 | C04 | sing | 1.51Å | 1.55Å | |
| C17 | C04 | sing | 1.46Å | 1.42Å | Aromatic |
| C18 | C17 | doub | 1.40Å | 1.41Å | Aromatic |
| C19 | C18 | sing | 1.37Å | 1.41Å | Aromatic |
| C20 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C22 | C21 | doub | 1.39Å | 1.43Å | Aromatic |
| N02 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C06 | C15 | sing | 1.51Å | 1.59Å | |
| C10 | N14 | sing | 1.48Å | 1.55Å | |
| C17 | C22 | sing | 1.41Å | 1.39Å | Aromatic |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| N07 | H071 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | N02 | C03 | 124.0° | 125.1° |
| C01 | N02 | C22 | 126.3° | 125.0° |
| N02 | C01 | H011 | 109.5° | 109.5° |
| N02 | C01 | H013 | 109.5° | 109.5° |
| N02 | C01 | H012 | 109.5° | 109.4° |
| N02 | C03 | C04 | 108.2° | 109.9° |
| C03 | N02 | C22 | 109.7° | 109.9° |
| N02 | C03 | H031 | 125.9° | 125.1° |
| C03 | C04 | C05 | 128.2° | 126.5° |
| C03 | C04 | C17 | 107.2° | 107.0° |
| C04 | C03 | H031 | 125.9° | 125.0° |
| C05 | C06 | N07 | 103.2° | 109.4° |
| C06 | C05 | C04 | 105.8° | 109.5° |
| C05 | C06 | C15 | 109.4° | 109.4° |
| C06 | C05 | H052 | 110.4° | 109.5° |
| C06 | C05 | H051 | 110.4° | 109.5° |
| C05 | C06 | H061 | 109.3° | 109.5° |
| C06 | N07 | C08 | 113.8° | 122.1° |
| N07 | C06 | C15 | 116.7° | 109.8° |
| N07 | C06 | H061 | 108.9° | 109.3° |
| C06 | N07 | H071 | 123.1° | 119.0° |
| N07 | C08 | O09 | 120.1° | 120.0° |
| N07 | C08 | C10 | 115.7° | 120.0° |
| C08 | N07 | H071 | 123.1° | 118.9° |
| O09 | C08 | C10 | 124.2° | 120.0° |
| C08 | C10 | C11 | 107.4° | 110.0° |
| C08 | C10 | N14 | 115.4° | 107.6° |
| C08 | C10 | H101 | 110.6° | 110.6° |
| C10 | C11 | C12 | 105.7° | 105.2° |
| C11 | C10 | N14 | 102.0° | 106.5° |
| C11 | C10 | H101 | 111.6° | 111.4° |
| C10 | C11 | H112 | 110.4° | 110.2° |
| C10 | C11 | H111 | 110.4° | 110.3° |
| C11 | C12 | C13 | 103.9° | 103.0° |
| C12 | C11 | H112 | 110.4° | 110.3° |
| C12 | C11 | H111 | 110.4° | 110.4° |
| C11 | C12 | H122 | 110.8° | 110.7° |
| C11 | C12 | H121 | 110.8° | 110.7° |
| C12 | C13 | N14 | 105.2° | 103.0° |
| C12 | C13 | H132 | 110.5° | 110.7° |
| C12 | C13 | H131 | 110.5° | 110.7° |
| C13 | C12 | H122 | 110.8° | 110.7° |
| C13 | C12 | H121 | 110.9° | 110.7° |
| C13 | N14 | C15 | 121.5° | 129.1° |
| C13 | N14 | C10 | 110.6° | 106.7° |
| N14 | C13 | H132 | 110.5° | 110.7° |
| N14 | C13 | H131 | 110.5° | 110.9° |
| N14 | C15 | O16 | 124.1° | 121.2° |
| N14 | C15 | C06 | 113.2° | 117.7° |
| C15 | N14 | C10 | 127.9° | 124.1° |
| O16 | C15 | C06 | 122.7° | 121.2° |
| C05 | C04 | C17 | 124.6° | 126.5° |
| C04 | C05 | H052 | 110.4° | 109.5° |
| C04 | C05 | H051 | 110.4° | 109.5° |
| C04 | C17 | C18 | 132.4° | 134.1° |
| C04 | C17 | C22 | 106.1° | 106.0° |
| C17 | C18 | C19 | 119.2° | 119.8° |
| C18 | C17 | C22 | 121.4° | 119.9° |
| C17 | C18 | H181 | 120.4° | 120.1° |
| C18 | C19 | C20 | 119.7° | 120.5° |
| C19 | C18 | H181 | 120.4° | 120.1° |
| C18 | C19 | H191 | 120.2° | 119.8° |
| C19 | C20 | C21 | 120.9° | 120.7° |
| C19 | C20 | H201 | 119.6° | 119.6° |
| C20 | C19 | H191 | 120.1° | 119.7° |
| C20 | C21 | C22 | 119.9° | 119.8° |
| C21 | C20 | H201 | 119.5° | 119.7° |
| C20 | C21 | H211 | 120.0° | 120.1° |
| C21 | C22 | N02 | 132.4° | 133.5° |
| C21 | C22 | C17 | 118.8° | 119.3° |
| C22 | C21 | H211 | 120.0° | 120.1° |
| N02 | C22 | C17 | 108.8° | 107.1° |
| C15 | C06 | H061 | 109.1° | 109.4° |
| N14 | C10 | H101 | 109.5° | 110.6° |
| H132 | C13 | H131 | 109.5° | 110.6° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H011 | C01 | H012 | 109.4° | 109.5° |
| H013 | C01 | H012 | 109.5° | 109.5° |
| H052 | C05 | H051 | 109.5° | 109.5° |
| H112 | C11 | H111 | 109.5° | 110.2° |
| H122 | C12 | H121 | 109.5° | 110.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | N02 | C03 | C22 | 179.4° | 180.0° |
| C01 | N02 | C03 | C04 | 179.9° | 180.0° |
| C01 | N02 | C22 | C21 | 1.0° | 0.0° |
| C01 | N02 | C22 | C17 | 179.9° | 180.0° |
| N02 | C01 | H011 | H013 | 120.0° | 120.0° |
| N02 | C01 | H011 | H012 | 120.0° | 119.9° |
| N02 | C01 | H013 | H012 | 120.0° | 119.9° |
| C01 | N02 | C03 | H031 | 0.1° | 0.0° |
| N02 | C03 | C04 | H031 | 180.0° | 179.9° |
| N02 | C03 | C04 | C05 | 179.8° | 179.9° |
| N02 | C03 | C04 | C17 | 0.3° | 0.0° |
| C03 | N02 | C22 | C21 | 179.7° | 179.9° |
| C03 | N02 | C22 | C17 | 0.6° | 0.0° |
| C03 | N02 | C01 | H011 | 180.0° | 90.0° |
| C03 | N02 | C01 | H013 | 60.0° | 150.0° |
| C03 | N02 | C01 | H012 | 60.0° | 30.0° |
| C03 | C04 | C05 | C06 | 108.6° | 95.1° |
| C03 | C04 | C05 | C17 | 179.5° | 179.9° |
| C03 | C04 | C17 | C18 | 179.6° | 179.7° |
| C04 | C03 | N02 | C22 | 0.5° | 0.0° |
| C03 | C04 | C17 | C22 | 0.0° | 0.0° |
| C03 | C04 | C05 | H052 | 10.9° | 24.9° |
| C03 | C04 | C05 | H051 | 132.0° | 144.9° |
| C05 | C06 | N07 | C15 | 120.0° | 120.1° |
| C05 | C06 | N07 | H061 | 116.1° | 119.9° |
| C05 | C06 | N07 | C08 | 152.8° | 154.6° |
| C05 | C06 | C15 | N14 | 150.1° | 152.0° |
| C05 | C06 | C15 | O16 | 30.3° | 28.0° |
| C06 | C05 | C04 | H052 | 119.4° | 120.0° |
| C06 | C05 | C04 | H051 | 119.4° | 120.0° |
| C06 | C05 | C04 | C17 | 70.9° | 85.0° |
| C05 | C06 | C15 | H061 | 119.5° | 119.9° |
| C06 | C05 | H052 | H051 | 121.7° | 120.0° |
| C05 | C06 | N07 | H071 | 27.2° | 25.3° |
| C06 | N07 | C08 | H071 | 180.0° | 179.9° |
| C06 | N07 | C08 | O09 | 179.5° | 178.2° |
| C06 | N07 | C08 | C10 | 0.5° | 1.8° |
| N07 | C06 | C15 | N14 | 33.5° | 31.9° |
| N07 | C06 | C15 | O16 | 146.9° | 148.1° |
| N07 | C06 | C05 | C04 | 58.8° | 64.7° |
| N07 | C06 | C15 | H061 | 123.8° | 120.0° |
| N07 | C06 | C05 | H052 | 60.7° | 175.3° |
| N07 | C06 | C05 | H051 | 178.2° | 55.4° |
| N07 | C08 | O09 | C10 | 178.9° | 179.9° |
| N07 | C08 | C10 | C11 | 144.2° | 147.5° |
| C08 | N07 | C06 | C15 | 32.8° | 34.5° |
| N07 | C08 | C10 | N14 | 31.3° | 31.9° |
| N07 | C08 | C10 | H101 | 93.8° | 88.9° |
| C08 | N07 | C06 | H061 | 91.2° | 85.5° |
| O09 | C08 | C10 | C11 | 36.9° | 32.5° |
| O09 | C08 | C10 | N14 | 149.8° | 148.1° |
| O09 | C08 | C10 | H101 | 85.2° | 91.0° |
| O09 | C08 | N07 | H071 | 0.5° | 1.9° |
| C08 | C10 | C11 | N14 | 121.7° | 116.3° |
| C08 | C10 | C11 | H101 | 121.4° | 123.0° |
| C08 | C10 | C11 | C12 | 156.9° | 118.3° |
| C08 | C10 | N14 | C13 | 144.6° | 144.0° |
| C08 | C10 | N14 | C15 | 34.5° | 34.6° |
| C08 | C10 | N14 | H101 | 125.6° | 120.9° |
| C08 | C10 | C11 | H112 | 37.5° | 0.6° |
| C08 | C10 | C11 | H111 | 83.7° | 122.6° |
| C10 | C08 | N07 | H071 | 179.5° | 178.1° |
| C10 | C11 | C12 | H112 | 119.4° | 118.9° |
| C10 | C11 | C12 | H111 | 119.4° | 119.0° |
| C10 | C11 | C12 | C13 | 31.2° | 20.9° |
| C11 | C10 | N14 | C13 | 28.5° | 26.0° |
| C11 | C10 | N14 | C15 | 150.5° | 152.6° |
| C11 | C10 | N14 | H101 | 118.4° | 121.2° |
| C10 | C11 | H112 | H111 | 121.8° | 122.0° |
| C10 | C11 | C12 | H122 | 150.3° | 139.3° |
| C10 | C11 | C12 | H121 | 87.9° | 97.4° |
| C11 | C12 | C13 | H122 | 119.1° | 118.4° |
| C11 | C12 | C13 | H121 | 119.1° | 118.4° |
| C11 | C12 | C13 | N14 | 12.6° | 36.6° |
| C12 | C11 | C10 | N14 | 35.2° | 2.0° |
| C12 | C11 | C10 | H101 | 81.7° | 118.6° |
| C11 | C12 | C13 | H132 | 106.7° | 155.1° |
| C11 | C12 | C13 | H131 | 132.0° | 82.0° |
| C12 | C11 | H112 | H111 | 121.7° | 122.2° |
| C11 | C12 | H122 | H121 | 122.6° | 123.2° |
| C12 | C13 | N14 | H132 | 119.3° | 118.4° |
| C12 | C13 | N14 | H131 | 119.3° | 118.4° |
| C12 | C13 | N14 | C15 | 170.3° | 139.3° |
| C12 | C13 | N14 | C10 | 8.8° | 39.2° |
| C12 | C13 | H132 | H131 | 122.0° | 123.0° |
| C13 | C12 | C11 | H112 | 88.2° | 139.8° |
| C13 | C12 | C11 | H111 | 150.6° | 98.1° |
| C13 | C12 | H122 | H121 | 122.6° | 123.2° |
| C13 | N14 | C15 | C10 | 178.9° | 178.3° |
| C13 | N14 | C15 | O16 | 1.4° | 4.6° |
| C13 | N14 | C15 | C06 | 179.0° | 175.4° |
| C13 | N14 | C10 | H101 | 89.9° | 95.2° |
| N14 | C13 | H132 | H131 | 122.0° | 123.4° |
| N14 | C13 | C12 | H122 | 131.7° | 155.0° |
| N14 | C13 | C12 | H121 | 106.5° | 81.7° |
| N14 | C15 | O16 | C06 | 179.6° | 180.0° |
| C15 | N14 | C10 | H101 | 91.1° | 86.2° |
| C15 | N14 | C13 | H132 | 51.0° | 20.9° |
| C15 | N14 | C13 | H131 | 70.3° | 102.3° |
| N14 | C15 | C06 | H061 | 90.3° | 88.1° |
| O16 | C15 | N14 | C10 | 179.6° | 177.1° |
| O16 | C15 | C06 | H061 | 89.3° | 91.9° |
| C05 | C04 | C17 | C18 | 0.8° | 0.2° |
| C04 | C05 | C06 | C15 | 176.3° | 175.0° |
| C05 | C04 | C17 | C22 | 179.5° | 179.9° |
| C05 | C04 | C03 | H031 | 0.2° | 0.1° |
| C04 | C05 | H052 | H051 | 121.7° | 120.0° |
| C04 | C05 | C06 | H061 | 57.0° | 55.1° |
| C04 | C17 | C18 | C22 | 179.6° | 179.7° |
| C04 | C17 | C18 | C19 | 179.7° | 180.0° |
| C04 | C17 | C22 | C21 | 179.6° | 179.9° |
| C04 | C17 | C22 | N02 | 0.4° | 0.0° |
| C17 | C04 | C03 | H031 | 179.7° | 180.0° |
| C17 | C04 | C05 | H052 | 169.7° | 155.0° |
| C17 | C04 | C05 | H051 | 48.5° | 35.0° |
| C04 | C17 | C18 | H181 | 0.3° | 0.0° |
| C17 | C18 | C19 | H181 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.7° | 0.0° |
| C18 | C17 | C22 | C21 | 0.1° | 0.3° |
| C18 | C17 | C22 | N02 | 179.4° | 179.8° |
| C17 | C18 | C19 | H191 | 179.3° | 179.7° |
| C18 | C19 | C20 | H191 | 180.0° | 179.7° |
| C18 | C19 | C20 | C21 | 0.0° | 0.3° |
| C19 | C18 | C17 | C22 | 0.7° | 0.3° |
| C18 | C19 | C20 | H201 | 180.0° | 180.0° |
| C19 | C20 | C21 | H201 | 180.0° | 179.7° |
| C19 | C20 | C21 | C22 | 0.8° | 0.3° |
| C19 | C20 | C21 | H211 | 179.2° | 180.0° |
| C20 | C19 | C18 | H181 | 179.3° | 180.0° |
| C20 | C21 | C22 | H211 | 180.0° | 179.7° |
| C20 | C21 | C22 | N02 | 179.9° | 179.9° |
| C20 | C21 | C22 | C17 | 0.9° | 0.0° |
| C21 | C20 | C19 | H191 | 180.0° | 180.0° |
| C21 | C22 | N02 | C17 | 179.1° | 179.9° |
| C22 | C21 | C20 | H201 | 179.1° | 180.0° |
| N02 | C22 | C21 | H211 | 0.1° | 0.2° |
| C22 | N02 | C01 | H011 | 0.7° | 90.0° |
| C22 | N02 | C01 | H013 | 119.3° | 30.0° |
| C22 | N02 | C01 | H012 | 120.7° | 150.0° |
| C22 | N02 | C03 | H031 | 179.5° | 180.0° |
| C06 | C15 | N14 | C10 | 0.0° | 2.9° |
| C15 | C06 | C05 | H052 | 64.2° | 55.0° |
| C15 | C06 | C05 | H051 | 56.9° | 65.0° |
| C15 | C06 | N07 | H071 | 147.2° | 145.4° |
| C10 | N14 | C13 | H132 | 128.1° | 157.6° |
| C10 | N14 | C13 | H131 | 110.6° | 79.2° |
| N14 | C10 | C11 | H112 | 84.2° | 116.9° |
| N14 | C10 | C11 | H111 | 154.6° | 121.1° |
| C17 | C22 | C21 | H211 | 179.1° | 179.7° |
| C22 | C17 | C18 | H181 | 179.3° | 179.7° |
| H101 | C10 | C11 | H112 | 158.9° | 122.4° |
| H101 | C10 | C11 | H111 | 37.7° | 0.5° |
| H132 | C13 | C12 | H122 | 12.4° | 86.5° |
| H132 | C13 | C12 | H121 | 134.2° | 36.7° |
| H131 | C13 | C12 | H122 | 108.9° | 36.4° |
| H131 | C13 | C12 | H121 | 12.9° | 159.7° |
| H201 | C20 | C21 | H211 | 0.9° | 0.3° |
| H201 | C20 | C19 | H191 | 0.1° | 0.3° |
| H011 | C01 | H013 | H012 | 120.0° | 120.0° |
| H052 | C05 | C06 | H061 | 176.4° | 64.9° |
| H051 | C05 | C06 | H061 | 62.4° | 175.1° |
| H061 | C06 | N07 | H071 | 88.9° | 94.6° |
| H112 | C11 | C12 | H122 | 30.9° | 101.8° |
| H112 | C11 | C12 | H121 | 152.7° | 21.4° |
| H111 | C11 | C12 | H122 | 90.3° | 20.3° |
| H111 | C11 | C12 | H121 | 31.4° | 143.5° |
| H181 | C18 | C19 | H191 | 0.7° | 0.3° |
