QB3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| C12 | N10 | sing | 1.47Å | 1.45Å | |
| N16 | C17 | doub | 1.31Å | 1.36Å | Aromatic |
| N16 | C15 | sing | 1.34Å | 1.37Å | Aromatic |
| C17 | N18 | sing | 1.32Å | 1.34Å | Aromatic |
| C14 | C15 | sing | 1.40Å | 1.43Å | Aromatic |
| C14 | C04 | doub | 1.37Å | 1.38Å | Aromatic |
| C15 | C21 | doub | 1.42Å | 1.35Å | Aromatic |
| O05 | C04 | sing | 1.36Å | 1.39Å | |
| O05 | C06 | sing | 1.43Å | 1.39Å | |
| C13 | C07 | sing | 1.53Å | 1.45Å | |
| C07 | C06 | sing | 1.53Å | 1.54Å | |
| C07 | C08 | sing | 1.53Å | 1.45Å | |
| N18 | C19 | doub | 1.32Å | 1.32Å | Aromatic |
| C04 | C03 | sing | 1.40Å | 1.38Å | Aromatic |
| C21 | C19 | sing | 1.41Å | 1.40Å | Aromatic |
| C21 | C22 | sing | 1.40Å | 1.43Å | Aromatic |
| C19 | O20 | sing | 1.35Å | 1.39Å | |
| C03 | C22 | doub | 1.37Å | 1.40Å | Aromatic |
| C03 | O02 | sing | 1.36Å | 1.40Å | |
| O02 | C01 | sing | 1.43Å | 1.40Å | |
| C11 | N10 | sing | 1.47Å | 1.22Å | |
| N10 | C09 | sing | 1.47Å | 1.45Å | |
| C09 | C08 | sing | 1.53Å | 1.54Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | 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 | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H113 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | 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) |
| C13 | C12 | N10 | 112.2° | 109.5° |
| C12 | C13 | C07 | 111.0° | 109.3° |
| C12 | C13 | H131 | 109.1° | 109.5° |
| C12 | C13 | H132 | 109.1° | 109.5° |
| C13 | C12 | H122 | 108.8° | 109.4° |
| C13 | C12 | H121 | 108.8° | 109.4° |
| C12 | N10 | C11 | 111.2° | 111.0° |
| C12 | N10 | C09 | 111.4° | 111.2° |
| N10 | C12 | H122 | 108.8° | 109.5° |
| N10 | C12 | H121 | 108.8° | 109.5° |
| C17 | N16 | C15 | 122.2° | 120.4° |
| N16 | C17 | N18 | 120.3° | 123.0° |
| N16 | C17 | H171 | 119.9° | 118.5° |
| N16 | C15 | C14 | 121.4° | 121.9° |
| N16 | C15 | C21 | 117.7° | 118.7° |
| C17 | N18 | C19 | 118.7° | 121.5° |
| N18 | C17 | H171 | 119.9° | 118.5° |
| C15 | C14 | C04 | 119.2° | 119.6° |
| C14 | C15 | C21 | 120.9° | 119.4° |
| C15 | C14 | H141 | 120.4° | 120.2° |
| C14 | C04 | O05 | 123.9° | 119.6° |
| C14 | C04 | C03 | 120.3° | 120.9° |
| C04 | C14 | H141 | 120.4° | 120.2° |
| C15 | C21 | C19 | 118.8° | 118.2° |
| C15 | C21 | C22 | 119.9° | 119.8° |
| C04 | O05 | C06 | 118.8° | 117.0° |
| O05 | C04 | C03 | 115.8° | 119.6° |
| O05 | C06 | C07 | 106.1° | 109.5° |
| O05 | C06 | H061 | 110.3° | 109.5° |
| O05 | C06 | H062 | 110.3° | 109.5° |
| C13 | C07 | C06 | 109.7° | 109.5° |
| C13 | C07 | C08 | 112.3° | 109.1° |
| C07 | C13 | H131 | 109.1° | 109.5° |
| C07 | C13 | H132 | 109.1° | 109.5° |
| C13 | C07 | H071 | 108.7° | 109.6° |
| C06 | C07 | C08 | 109.7° | 109.5° |
| C07 | C06 | H061 | 110.3° | 109.5° |
| C07 | C06 | H062 | 110.3° | 109.5° |
| C06 | C07 | H071 | 107.6° | 109.6° |
| C07 | C08 | C09 | 114.1° | 109.3° |
| C08 | C07 | H071 | 108.7° | 109.6° |
| C07 | C08 | H082 | 108.3° | 109.5° |
| C07 | C08 | H081 | 108.3° | 109.6° |
| N18 | C19 | C21 | 122.3° | 118.2° |
| N18 | C19 | O20 | 119.5° | 120.9° |
| C04 | C03 | C22 | 120.6° | 120.8° |
| C04 | C03 | O02 | 115.9° | 119.6° |
| C19 | C21 | C22 | 121.3° | 122.0° |
| C21 | C19 | O20 | 118.2° | 120.9° |
| C21 | C22 | C03 | 119.1° | 119.5° |
| C21 | C22 | H221 | 120.5° | 120.2° |
| C19 | O20 | H201 | 109.5° | 114.1° |
| C22 | C03 | O02 | 123.6° | 119.6° |
| C03 | C22 | H221 | 120.5° | 120.3° |
| C03 | O02 | C01 | 115.4° | 117.0° |
| O02 | C01 | H012 | 109.5° | 109.5° |
| O02 | C01 | H011 | 109.5° | 109.5° |
| O02 | C01 | H013 | 109.5° | 109.5° |
| C11 | N10 | C09 | 111.7° | 111.0° |
| N10 | C11 | H111 | 109.5° | 109.5° |
| N10 | C11 | H112 | 109.4° | 109.5° |
| N10 | C11 | H113 | 109.5° | 109.5° |
| N10 | C09 | C08 | 112.5° | 109.5° |
| N10 | C09 | H091 | 108.7° | 109.5° |
| N10 | C09 | H092 | 108.7° | 109.5° |
| C09 | C08 | H082 | 108.3° | 109.5° |
| C09 | C08 | H081 | 108.3° | 109.5° |
| C08 | C09 | H091 | 108.7° | 109.5° |
| C08 | C09 | H092 | 108.7° | 109.4° |
| H131 | C13 | H132 | 109.5° | 109.5° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.4° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.4° |
| H061 | C06 | H062 | 109.5° | 109.4° |
| H082 | C08 | H081 | 109.5° | 109.5° |
| H091 | C09 | H092 | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.4° |
| H111 | C11 | H113 | 109.4° | 109.5° |
| H112 | C11 | H113 | 109.5° | 109.4° |
| H122 | C12 | H121 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C12 | N10 | H122 | 120.4° | 120.0° |
| C13 | C12 | N10 | H121 | 120.4° | 120.0° |
| C12 | C13 | C07 | H131 | 120.2° | 119.9° |
| C12 | C13 | C07 | H132 | 120.2° | 119.9° |
| C12 | C13 | C07 | C06 | 174.9° | 177.5° |
| C12 | C13 | C07 | C08 | 52.6° | 57.7° |
| C13 | C12 | N10 | C11 | 179.2° | 174.1° |
| C13 | C12 | N10 | C09 | 55.6° | 61.8° |
| C12 | C13 | H131 | H132 | 119.3° | 120.1° |
| C12 | C13 | C07 | H071 | 67.7° | 62.3° |
| C13 | C12 | H122 | H121 | 118.7° | 119.9° |
| N10 | C12 | C13 | C07 | 56.5° | 59.2° |
| C12 | N10 | C11 | C09 | 125.1° | 124.2° |
| C12 | N10 | C09 | C08 | 51.0° | 61.8° |
| N10 | C12 | C13 | H131 | 176.7° | 60.8° |
| N10 | C12 | C13 | H132 | 63.7° | 179.1° |
| C12 | N10 | C09 | H091 | 171.5° | 58.2° |
| C12 | N10 | C09 | H092 | 69.5° | 178.3° |
| C12 | N10 | C11 | H111 | 180.0° | 60.1° |
| C12 | N10 | C11 | H112 | 60.0° | 180.0° |
| C12 | N10 | C11 | H113 | 60.0° | 60.0° |
| N10 | C12 | H122 | H121 | 118.7° | 120.0° |
| N16 | C17 | N18 | H171 | 180.0° | 179.2° |
| C17 | N16 | C15 | C14 | 179.0° | 179.7° |
| C17 | N16 | C15 | C21 | 0.5° | 0.0° |
| N16 | C17 | N18 | C19 | 0.1° | 0.8° |
| C15 | N16 | C17 | N18 | 0.4° | 0.5° |
| N16 | C15 | C14 | C21 | 179.5° | 179.7° |
| N16 | C15 | C14 | C04 | 179.8° | 179.7° |
| N16 | C15 | C21 | C19 | 0.3° | 0.3° |
| N16 | C15 | C21 | C22 | 179.8° | 179.7° |
| C15 | N16 | C17 | H171 | 179.6° | 179.7° |
| N16 | C15 | C14 | H141 | 0.2° | 0.3° |
| C17 | N18 | C19 | C21 | 0.2° | 0.4° |
| C17 | N18 | C19 | O20 | 179.6° | 179.5° |
| C15 | C14 | C04 | H141 | 180.0° | 180.0° |
| C15 | C14 | C04 | O05 | 179.9° | 180.0° |
| C15 | C14 | C04 | C03 | 1.0° | 0.0° |
| C14 | C15 | C21 | C19 | 179.3° | 180.0° |
| C14 | C15 | C21 | C22 | 0.3° | 0.0° |
| C04 | C14 | C15 | C21 | 0.7° | 0.0° |
| C14 | C04 | O05 | C03 | 179.0° | 179.9° |
| C14 | C04 | O05 | C06 | 24.2° | 0.1° |
| C14 | C04 | C03 | C22 | 0.8° | 0.0° |
| C14 | C04 | C03 | O02 | 179.0° | 180.0° |
| C15 | C21 | C19 | N18 | 0.1° | 0.1° |
| C15 | C21 | C19 | C22 | 179.6° | 180.0° |
| C15 | C21 | C19 | O20 | 179.7° | 180.0° |
| C15 | C21 | C22 | C03 | 0.1° | 0.0° |
| C15 | C21 | C22 | H221 | 179.9° | 180.0° |
| C21 | C15 | C14 | H141 | 179.3° | 180.0° |
| C04 | O05 | C06 | C07 | 172.3° | 180.0° |
| O05 | C04 | C03 | C22 | 179.9° | 179.9° |
| O05 | C04 | C03 | O02 | 0.0° | 0.0° |
| C04 | O05 | C06 | H061 | 68.2° | 60.0° |
| C04 | O05 | C06 | H062 | 52.8° | 59.9° |
| O05 | C04 | C14 | H141 | 0.1° | 0.0° |
| O05 | C06 | C07 | C13 | 165.2° | 175.0° |
| O05 | C06 | C07 | H061 | 119.5° | 120.0° |
| O05 | C06 | C07 | H062 | 119.5° | 120.1° |
| O05 | C06 | C07 | C08 | 70.9° | 65.4° |
| C06 | O05 | C04 | C03 | 156.8° | 180.0° |
| O05 | C06 | H061 | H062 | 121.6° | 120.0° |
| O05 | C06 | C07 | H071 | 47.1° | 54.8° |
| C13 | C07 | C06 | C08 | 123.9° | 119.6° |
| C13 | C07 | C06 | H071 | 118.1° | 120.2° |
| C13 | C07 | C08 | H071 | 120.3° | 120.0° |
| C13 | C07 | C08 | C09 | 49.6° | 57.7° |
| C07 | C13 | H131 | H132 | 119.3° | 120.1° |
| C13 | C07 | C06 | H061 | 75.3° | 55.0° |
| C13 | C07 | C06 | H062 | 45.8° | 64.9° |
| C13 | C07 | C08 | H082 | 170.2° | 177.6° |
| C13 | C07 | C08 | H081 | 71.1° | 62.3° |
| C07 | C13 | C12 | H122 | 176.9° | 179.3° |
| C07 | C13 | C12 | H121 | 63.9° | 60.8° |
| C06 | C07 | C08 | H071 | 117.4° | 120.2° |
| C06 | C07 | C08 | C09 | 171.9° | 177.6° |
| C06 | C07 | C13 | H131 | 64.9° | 57.6° |
| C06 | C07 | C13 | H132 | 54.7° | 62.5° |
| C07 | C06 | H061 | H062 | 121.6° | 120.0° |
| C06 | C07 | C08 | H082 | 67.4° | 62.5° |
| C06 | C07 | C08 | H081 | 51.2° | 57.5° |
| C07 | C08 | C09 | N10 | 48.6° | 59.2° |
| C07 | C08 | C09 | H082 | 120.7° | 119.9° |
| C07 | C08 | C09 | H081 | 120.7° | 120.0° |
| C08 | C07 | C13 | H131 | 172.8° | 62.2° |
| C08 | C07 | C13 | H132 | 67.6° | 177.6° |
| C08 | C07 | C06 | H061 | 48.6° | 174.6° |
| C08 | C07 | C06 | H062 | 169.6° | 54.7° |
| C07 | C08 | H082 | H081 | 117.9° | 120.1° |
| C07 | C08 | C09 | H091 | 169.0° | 60.8° |
| C07 | C08 | C09 | H092 | 71.9° | 179.2° |
| N18 | C19 | C21 | O20 | 179.7° | 179.9° |
| N18 | C19 | C21 | C22 | 179.5° | 180.0° |
| C19 | N18 | C17 | H171 | 180.0° | 179.9° |
| N18 | C19 | O20 | H201 | 0.0° | 89.9° |
| C04 | C03 | C22 | C21 | 0.4° | 0.0° |
| C04 | C03 | C22 | O02 | 179.9° | 180.0° |
| C04 | C03 | O02 | C01 | 155.3° | 180.0° |
| C04 | C03 | C22 | H221 | 179.6° | 180.0° |
| C03 | C04 | C14 | H141 | 179.1° | 180.0° |
| C19 | C21 | C22 | C03 | 179.4° | 180.0° |
| C19 | C21 | C22 | H221 | 0.6° | 0.0° |
| C21 | C19 | O20 | H201 | 179.8° | 90.0° |
| C22 | C21 | C19 | O20 | 0.7° | 0.0° |
| C21 | C22 | C03 | H221 | 180.0° | 180.0° |
| C21 | C22 | C03 | O02 | 179.5° | 180.0° |
| C22 | C03 | O02 | C01 | 24.8° | 0.0° |
| O02 | C03 | C22 | H221 | 0.5° | 0.0° |
| C03 | O02 | C01 | H012 | 180.0° | 180.0° |
| C03 | O02 | C01 | H011 | 60.0° | 59.9° |
| C03 | O02 | C01 | H013 | 60.0° | 59.9° |
| O02 | C01 | H012 | H011 | 120.1° | 120.0° |
| O02 | C01 | H012 | H013 | 120.0° | 120.0° |
| O02 | C01 | H011 | H013 | 120.0° | 119.9° |
| C11 | N10 | C09 | C08 | 176.0° | 174.2° |
| C11 | N10 | C09 | H091 | 63.5° | 65.9° |
| C11 | N10 | C09 | H092 | 55.6° | 54.2° |
| N10 | C11 | H111 | H112 | 120.0° | 120.0° |
| N10 | C11 | H111 | H113 | 120.0° | 120.1° |
| N10 | C11 | H112 | H113 | 120.0° | 120.0° |
| C11 | N10 | C12 | H122 | 58.8° | 54.1° |
| C11 | N10 | C12 | H121 | 60.4° | 65.9° |
| N10 | C09 | C08 | H091 | 120.5° | 120.0° |
| N10 | C09 | C08 | H092 | 120.5° | 120.0° |
| N10 | C09 | C08 | H082 | 169.3° | 179.1° |
| N10 | C09 | C08 | H081 | 72.1° | 60.8° |
| N10 | C09 | H091 | H092 | 118.6° | 120.0° |
| C09 | N10 | C11 | H111 | 54.9° | 64.2° |
| C09 | N10 | C11 | H112 | 174.9° | 55.8° |
| C09 | N10 | C11 | H113 | 65.1° | 175.8° |
| C09 | N10 | C12 | H122 | 176.0° | 178.2° |
| C09 | N10 | C12 | H121 | 64.9° | 58.2° |
| C09 | C08 | C07 | H071 | 70.7° | 62.3° |
| C09 | C08 | H082 | H081 | 117.9° | 120.1° |
| C08 | C09 | H091 | H092 | 118.6° | 120.0° |
| H131 | C13 | C07 | H071 | 52.5° | 177.8° |
| H131 | C13 | C12 | H122 | 62.9° | 59.3° |
| H131 | C13 | C12 | H121 | 56.3° | 179.2° |
| H132 | C13 | C07 | H071 | 172.1° | 57.7° |
| H132 | C13 | C12 | H122 | 56.7° | 60.9° |
| H132 | C13 | C12 | H121 | 175.8° | 59.1° |
| H012 | C01 | H011 | H013 | 120.0° | 120.1° |
| H061 | C06 | C07 | H071 | 166.6° | 65.2° |
| H062 | C06 | C07 | H071 | 72.3° | 174.9° |
| H071 | C07 | C08 | H082 | 50.0° | 57.6° |
| H071 | C07 | C08 | H081 | 168.6° | 177.7° |
| H082 | C08 | C09 | H091 | 70.3° | 59.1° |
| H082 | C08 | C09 | H092 | 48.8° | 60.9° |
| H081 | C08 | C09 | H091 | 48.4° | 179.2° |
| H081 | C08 | C09 | H092 | 167.4° | 59.2° |
| H111 | C11 | H112 | H113 | 120.0° | 120.0° |
