IUQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | N02 | sing | 1.47Å | 1.48Å | |
| N02 | C03 | sing | 1.38Å | 1.39Å | |
| C03 | N18 | doub | 1.33Å | 1.40Å | Aromatic |
| C03 | C04 | sing | 1.41Å | 1.44Å | Aromatic |
| C04 | C14 | doub | 1.40Å | 1.44Å | Aromatic |
| C04 | N05 | sing | 1.35Å | 1.40Å | Aromatic |
| N05 | C06 | doub | 1.30Å | 1.35Å | Aromatic |
| C06 | N07 | sing | 1.36Å | 1.42Å | Aromatic |
| N07 | C08 | sing | 1.47Å | 1.54Å | |
| N07 | C14 | sing | 1.37Å | 1.44Å | Aromatic |
| C08 | C13 | sing | 1.53Å | 1.54Å | |
| C08 | O09 | sing | 1.43Å | 1.43Å | |
| O09 | C10 | sing | 1.43Å | 1.42Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C14 | N15 | sing | 1.33Å | 1.40Å | Aromatic |
| N15 | C16 | doub | 1.32Å | 1.36Å | Aromatic |
| C16 | CL17 | sing | 1.74Å | 1.84Å | |
| C16 | N18 | sing | 1.32Å | 1.37Å | Aromatic |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| N02 | H021 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | N02 | C03 | 128.8° | 120.0° |
| N02 | C01 | H012 | 109.5° | 109.5° |
| N02 | C01 | H013 | 109.5° | 109.4° |
| N02 | C01 | H011 | 109.4° | 109.5° |
| C01 | N02 | H021 | 104.4° | 120.0° |
| N02 | C03 | N18 | 120.1° | 120.8° |
| N02 | C03 | C04 | 122.7° | 120.7° |
| C03 | N02 | H021 | 104.4° | 120.0° |
| N18 | C03 | C04 | 117.2° | 118.5° |
| C03 | N18 | C16 | 117.0° | 121.2° |
| C03 | C04 | C14 | 120.6° | 118.1° |
| C03 | C04 | N05 | 130.5° | 134.7° |
| C14 | C04 | N05 | 108.9° | 107.2° |
| C04 | C14 | N07 | 106.4° | 106.0° |
| C04 | C14 | N15 | 121.6° | 119.1° |
| C04 | N05 | C06 | 107.3° | 109.4° |
| N05 | C06 | N07 | 112.5° | 110.0° |
| N05 | C06 | H061 | 123.8° | 125.0° |
| C06 | N07 | C08 | 119.9° | 126.3° |
| C06 | N07 | C14 | 105.0° | 107.4° |
| N07 | C06 | H061 | 123.8° | 125.0° |
| C08 | N07 | C14 | 135.0° | 126.3° |
| N07 | C08 | C13 | 115.9° | 109.5° |
| N07 | C08 | O09 | 113.3° | 109.5° |
| N07 | C08 | H081 | 105.6° | 109.5° |
| N07 | C14 | N15 | 132.0° | 134.9° |
| C13 | C08 | O09 | 108.8° | 109.4° |
| C08 | C13 | C12 | 108.7° | 109.2° |
| C08 | C13 | H131 | 109.7° | 109.5° |
| C08 | C13 | H132 | 109.7° | 109.6° |
| C13 | C08 | H081 | 105.6° | 109.5° |
| C08 | O09 | C10 | 114.1° | 114.1° |
| O09 | C08 | H081 | 106.9° | 109.5° |
| O09 | C10 | C11 | 111.5° | 109.4° |
| O09 | C10 | H102 | 108.9° | 109.5° |
| O09 | C10 | H101 | 108.9° | 109.6° |
| C10 | C11 | C12 | 111.0° | 109.2° |
| C11 | C10 | H102 | 109.0° | 109.5° |
| C11 | C10 | H101 | 109.0° | 109.5° |
| C10 | C11 | H111 | 109.1° | 109.6° |
| C10 | C11 | H112 | 109.1° | 109.5° |
| C11 | C12 | C13 | 111.9° | 109.0° |
| C12 | C11 | H111 | 109.1° | 109.5° |
| C12 | C11 | H112 | 109.1° | 109.5° |
| C11 | C12 | H121 | 108.8° | 109.6° |
| C11 | C12 | H122 | 108.9° | 109.5° |
| C12 | C13 | H131 | 109.7° | 109.5° |
| C12 | C13 | H132 | 109.7° | 109.6° |
| C13 | C12 | H121 | 108.9° | 109.6° |
| C13 | C12 | H122 | 108.9° | 109.5° |
| C14 | N15 | C16 | 112.5° | 120.6° |
| N15 | C16 | CL17 | 113.9° | 118.8° |
| N15 | C16 | N18 | 131.1° | 122.4° |
| CL17 | C16 | N18 | 114.9° | 118.8° |
| H102 | C10 | H101 | 109.5° | 109.4° |
| H131 | C13 | H132 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.4° | 109.5° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.4° | 109.5° |
| H121 | C12 | H122 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | N02 | C03 | H021 | 122.5° | 180.0° |
| C01 | N02 | C03 | N18 | 17.7° | 0.0° |
| C01 | N02 | C03 | C04 | 163.0° | 179.7° |
| N02 | C01 | H012 | H013 | 120.0° | 119.9° |
| N02 | C01 | H012 | H011 | 120.0° | 120.0° |
| N02 | C01 | H013 | H011 | 120.0° | 120.0° |
| N02 | C03 | N18 | C04 | 179.4° | 179.8° |
| N02 | C03 | C04 | C14 | 179.8° | 179.8° |
| N02 | C03 | C04 | N05 | 0.2° | 0.3° |
| N02 | C03 | N18 | C16 | 179.6° | 179.7° |
| C03 | N02 | C01 | H012 | 180.0° | 60.0° |
| C03 | N02 | C01 | H013 | 60.0° | 180.0° |
| C03 | N02 | C01 | H011 | 60.0° | 60.0° |
| N18 | C03 | C04 | C14 | 0.8° | 0.0° |
| N18 | C03 | C04 | N05 | 179.6° | 179.9° |
| C03 | N18 | C16 | N15 | 1.1° | 0.2° |
| C03 | N18 | C16 | CL17 | 179.3° | 179.9° |
| N18 | C03 | N02 | H021 | 104.8° | 180.0° |
| C03 | C04 | C14 | N05 | 179.7° | 180.0° |
| C03 | C04 | N05 | C06 | 179.7° | 180.0° |
| C03 | C04 | C14 | N07 | 179.8° | 180.0° |
| C03 | C04 | C14 | N15 | 0.6° | 0.1° |
| C04 | C03 | N18 | C16 | 1.0° | 0.1° |
| C04 | C03 | N02 | H021 | 74.5° | 0.2° |
| C14 | C04 | N05 | C06 | 0.0° | 0.1° |
| C04 | C14 | N07 | C06 | 0.8° | 0.0° |
| C04 | C14 | N07 | C08 | 177.8° | 179.9° |
| C04 | C14 | N07 | N15 | 179.1° | 179.9° |
| C04 | C14 | N15 | C16 | 0.4° | 0.0° |
| C04 | N05 | C06 | N07 | 0.5° | 0.0° |
| N05 | C04 | C14 | N07 | 0.5° | 0.1° |
| N05 | C04 | C14 | N15 | 179.7° | 180.0° |
| C04 | N05 | C06 | H061 | 179.6° | 180.0° |
| N05 | C06 | N07 | H061 | 180.0° | 180.0° |
| N05 | C06 | N07 | C08 | 178.4° | 180.0° |
| N05 | C06 | N07 | C14 | 0.8° | 0.0° |
| C06 | N07 | C08 | C14 | 176.7° | 180.0° |
| C06 | N07 | C08 | C13 | 102.8° | 95.0° |
| C06 | N07 | C08 | O09 | 130.3° | 24.9° |
| C06 | N07 | C14 | N15 | 179.9° | 179.9° |
| C06 | N07 | C08 | H081 | 13.7° | 145.0° |
| N07 | C08 | C13 | O09 | 129.1° | 120.0° |
| N07 | C08 | C13 | H081 | 116.5° | 120.0° |
| N07 | C08 | O09 | H081 | 115.9° | 120.0° |
| N07 | C08 | O09 | C10 | 165.6° | 178.8° |
| N07 | C08 | C13 | C12 | 171.5° | 177.6° |
| C08 | N07 | C14 | N15 | 3.0° | 0.0° |
| N07 | C08 | C13 | H131 | 68.6° | 57.6° |
| N07 | C08 | C13 | H132 | 51.6° | 62.4° |
| C08 | N07 | C06 | H061 | 1.6° | 0.0° |
| C14 | N07 | C08 | C13 | 80.4° | 85.1° |
| C14 | N07 | C08 | O09 | 46.5° | 155.0° |
| N07 | C14 | N15 | C16 | 179.5° | 179.9° |
| C14 | N07 | C06 | H061 | 179.2° | 180.0° |
| C14 | N07 | C08 | H081 | 163.1° | 35.0° |
| C13 | C08 | O09 | H081 | 113.6° | 120.0° |
| C13 | C08 | O09 | C10 | 63.8° | 61.2° |
| C08 | C13 | C12 | C11 | 53.8° | 56.9° |
| C08 | C13 | C12 | H131 | 119.9° | 119.9° |
| C08 | C13 | C12 | H132 | 119.9° | 120.0° |
| C08 | C13 | H131 | H132 | 120.4° | 120.1° |
| C08 | C13 | C12 | H121 | 66.5° | 176.9° |
| C08 | C13 | C12 | H122 | 174.2° | 62.9° |
| C08 | O09 | C10 | C11 | 58.8° | 61.2° |
| O09 | C08 | C13 | C12 | 59.4° | 57.6° |
| C08 | O09 | C10 | H102 | 61.5° | 178.8° |
| C08 | O09 | C10 | H101 | 179.1° | 58.8° |
| O09 | C08 | C13 | H131 | 60.5° | 62.3° |
| O09 | C08 | C13 | H132 | 179.3° | 177.6° |
| O09 | C10 | C11 | H102 | 120.3° | 120.0° |
| O09 | C10 | C11 | H101 | 120.3° | 120.1° |
| O09 | C10 | C11 | C12 | 49.5° | 57.6° |
| O09 | C10 | H102 | H101 | 119.0° | 120.1° |
| C10 | O09 | C08 | H081 | 49.8° | 58.8° |
| O09 | C10 | C11 | H111 | 169.7° | 177.6° |
| O09 | C10 | C11 | H112 | 70.8° | 62.3° |
| C10 | C11 | C12 | H111 | 120.3° | 120.0° |
| C10 | C11 | C12 | H112 | 120.3° | 119.9° |
| C10 | C11 | C12 | C13 | 48.9° | 56.9° |
| C11 | C10 | H102 | H101 | 119.1° | 120.0° |
| C10 | C11 | H111 | H112 | 119.3° | 120.1° |
| C10 | C11 | C12 | H121 | 71.4° | 176.8° |
| C10 | C11 | C12 | H122 | 169.3° | 62.9° |
| C11 | C12 | C13 | H121 | 120.3° | 119.9° |
| C11 | C12 | C13 | H122 | 120.4° | 119.8° |
| C12 | C11 | C10 | H102 | 70.8° | 177.6° |
| C12 | C11 | C10 | H101 | 169.8° | 62.4° |
| C11 | C12 | C13 | H131 | 66.1° | 63.0° |
| C11 | C12 | C13 | H132 | 173.7° | 176.9° |
| C12 | C11 | H111 | H112 | 119.3° | 120.1° |
| C11 | C12 | H121 | H122 | 118.9° | 120.2° |
| C12 | C13 | H131 | H132 | 120.4° | 120.2° |
| C12 | C13 | C08 | H081 | 55.0° | 62.4° |
| C13 | C12 | C11 | H111 | 169.2° | 176.9° |
| C13 | C12 | C11 | H112 | 71.3° | 63.0° |
| C13 | C12 | H121 | H122 | 118.9° | 120.2° |
| C14 | N15 | C16 | CL17 | 179.6° | 180.0° |
| C14 | N15 | C16 | N18 | 0.8° | 0.1° |
| N15 | C16 | CL17 | N18 | 179.7° | 179.9° |
| H102 | C10 | C11 | H111 | 49.5° | 62.4° |
| H102 | C10 | C11 | H112 | 168.9° | 57.7° |
| H101 | C10 | C11 | H111 | 70.0° | 57.5° |
| H101 | C10 | C11 | H112 | 49.5° | 177.6° |
| H131 | C13 | C08 | H081 | 174.9° | 177.7° |
| H131 | C13 | C12 | H121 | 173.6° | 57.0° |
| H131 | C13 | C12 | H122 | 54.3° | 177.2° |
| H132 | C13 | C08 | H081 | 64.8° | 57.6° |
| H132 | C13 | C12 | H121 | 53.4° | 63.1° |
| H132 | C13 | C12 | H122 | 65.9° | 57.1° |
| H012 | C01 | H013 | H011 | 120.0° | 120.0° |
| H012 | C01 | N02 | H021 | 57.5° | 120.0° |
| H013 | C01 | N02 | H021 | 62.5° | 0.0° |
| H011 | C01 | N02 | H021 | 177.5° | 120.0° |
| H111 | C11 | C12 | H121 | 48.8° | 63.2° |
| H111 | C11 | C12 | H122 | 70.4° | 57.1° |
| H112 | C11 | C12 | H121 | 168.3° | 56.9° |
| H112 | C11 | C12 | H122 | 49.1° | 177.2° |
