IUZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | N02 | sing | 1.46Å | 1.50Å | |
| N02 | C03 | sing | 1.38Å | 1.38Å | |
| C03 | N19 | doub | 1.33Å | 1.37Å | Aromatic |
| C03 | C04 | sing | 1.41Å | 1.47Å | Aromatic |
| C04 | C15 | doub | 1.40Å | 1.41Å | Aromatic |
| C04 | N05 | sing | 1.36Å | 1.42Å | Aromatic |
| N05 | C06 | doub | 1.30Å | 1.35Å | Aromatic |
| C06 | N07 | sing | 1.36Å | 1.42Å | Aromatic |
| N07 | C08 | sing | 1.46Å | 1.49Å | |
| N07 | C15 | sing | 1.37Å | 1.41Å | Aromatic |
| C08 | C09 | sing | 1.53Å | 1.58Å | |
| C09 | C14 | sing | 1.53Å | 1.56Å | |
| C09 | C10 | sing | 1.53Å | 1.54Å | |
| C10 | C11 | sing | 1.53Å | 1.55Å | |
| C11 | C12 | sing | 1.53Å | 1.55Å | |
| C12 | C13 | sing | 1.53Å | 1.55Å | |
| C13 | C14 | sing | 1.53Å | 1.55Å | |
| C15 | N16 | sing | 1.33Å | 1.37Å | Aromatic |
| N16 | C17 | doub | 1.32Å | 1.33Å | Aromatic |
| C17 | CL18 | sing | 1.74Å | 1.85Å | |
| C17 | N19 | sing | 1.32Å | 1.37Å | Aromatic |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | 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 | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | 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 | 126.8° | 120.0° |
| N02 | C01 | H012 | 109.5° | 109.5° |
| N02 | C01 | H013 | 109.5° | 109.5° |
| N02 | C01 | H011 | 109.5° | 109.4° |
| C01 | N02 | H021 | 105.0° | 120.0° |
| N02 | C03 | N19 | 120.8° | 120.7° |
| N02 | C03 | C04 | 122.6° | 120.8° |
| C03 | N02 | H021 | 105.0° | 120.0° |
| N19 | C03 | C04 | 116.6° | 118.4° |
| C03 | N19 | C17 | 117.2° | 121.2° |
| C03 | C04 | C15 | 119.1° | 118.3° |
| C03 | C04 | N05 | 133.0° | 134.6° |
| C15 | C04 | N05 | 107.9° | 107.1° |
| C04 | C15 | N07 | 107.4° | 106.1° |
| C04 | C15 | N16 | 123.3° | 119.1° |
| C04 | N05 | C06 | 107.7° | 109.4° |
| N05 | C06 | N07 | 110.1° | 109.9° |
| N05 | C06 | H061 | 125.0° | 125.0° |
| C06 | N07 | C08 | 122.5° | 126.2° |
| C06 | N07 | C15 | 106.9° | 107.4° |
| N07 | C06 | H061 | 124.9° | 125.1° |
| C08 | N07 | C15 | 130.6° | 126.3° |
| N07 | C08 | C09 | 109.8° | 109.5° |
| N07 | C08 | H081 | 109.4° | 109.5° |
| N07 | C08 | H082 | 109.4° | 109.5° |
| N07 | C15 | N16 | 129.3° | 134.9° |
| C08 | C09 | C14 | 110.4° | 109.5° |
| C08 | C09 | C10 | 113.0° | 109.5° |
| C09 | C08 | H081 | 109.4° | 109.4° |
| C09 | C08 | H082 | 109.4° | 109.5° |
| C08 | C09 | H091 | 107.3° | 109.5° |
| C14 | C09 | C10 | 110.6° | 109.5° |
| C09 | C14 | C13 | 112.3° | 109.5° |
| C14 | C09 | H091 | 107.5° | 109.4° |
| C09 | C14 | H142 | 108.8° | 109.5° |
| C09 | C14 | H141 | 108.8° | 109.5° |
| C09 | C10 | C11 | 111.4° | 109.5° |
| C09 | C10 | H101 | 109.0° | 109.5° |
| C09 | C10 | H102 | 109.0° | 109.5° |
| C10 | C09 | H091 | 107.8° | 109.4° |
| C10 | C11 | C12 | 112.5° | 109.5° |
| C11 | C10 | H101 | 109.0° | 109.5° |
| C11 | C10 | H102 | 109.0° | 109.5° |
| C10 | C11 | H111 | 108.7° | 109.5° |
| C10 | C11 | H112 | 108.7° | 109.5° |
| C11 | C12 | C13 | 112.7° | 109.5° |
| C12 | C11 | H111 | 108.7° | 109.5° |
| C12 | C11 | H112 | 108.7° | 109.4° |
| C11 | C12 | H122 | 108.6° | 109.5° |
| C11 | C12 | H121 | 108.7° | 109.5° |
| C12 | C13 | C14 | 111.9° | 109.5° |
| C12 | C13 | H131 | 108.8° | 109.5° |
| C12 | C13 | H132 | 108.8° | 109.5° |
| C13 | C12 | H122 | 108.7° | 109.5° |
| C13 | C12 | H121 | 108.7° | 109.5° |
| C14 | C13 | H131 | 108.9° | 109.5° |
| C14 | C13 | H132 | 108.8° | 109.5° |
| C13 | C14 | H142 | 108.8° | 109.5° |
| C13 | C14 | H141 | 108.8° | 109.5° |
| C15 | N16 | C17 | 112.6° | 120.6° |
| N16 | C17 | CL18 | 112.3° | 118.8° |
| N16 | C17 | N19 | 131.3° | 122.4° |
| CL18 | C17 | N19 | 116.4° | 118.7° |
| H101 | C10 | H102 | 109.5° | 109.5° |
| H131 | C13 | H132 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H011 | 109.5° | 109.4° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H081 | C08 | H082 | 109.5° | 109.4° |
| H111 | C11 | H112 | 109.4° | 109.4° |
| H122 | C12 | H121 | 109.5° | 109.4° |
| H142 | C14 | H141 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | N02 | C03 | H021 | 122.3° | 180.0° |
| C01 | N02 | C03 | N19 | 9.4° | 0.0° |
| C01 | N02 | C03 | C04 | 170.8° | 180.0° |
| N02 | C01 | H012 | H013 | 120.0° | 120.1° |
| N02 | C01 | H012 | H011 | 120.0° | 120.0° |
| N02 | C01 | H013 | H011 | 120.0° | 120.0° |
| N02 | C03 | N19 | C04 | 179.8° | 179.9° |
| N02 | C03 | C04 | C15 | 179.9° | 180.0° |
| N02 | C03 | C04 | N05 | 0.4° | 0.1° |
| N02 | C03 | N19 | C17 | 180.0° | 180.0° |
| C03 | N02 | C01 | H012 | 180.0° | 180.0° |
| C03 | N02 | C01 | H013 | 60.0° | 59.9° |
| C03 | N02 | C01 | H011 | 60.0° | 60.0° |
| N19 | C03 | C04 | C15 | 0.1° | 0.1° |
| N19 | C03 | C04 | N05 | 179.8° | 180.0° |
| C03 | N19 | C17 | N16 | 0.3° | 0.0° |
| C03 | N19 | C17 | CL18 | 179.9° | 180.0° |
| N19 | C03 | N02 | H021 | 131.7° | 180.0° |
| C03 | C04 | C15 | N05 | 179.7° | 179.9° |
| C03 | C04 | N05 | C06 | 180.0° | 180.0° |
| C03 | C04 | C15 | N07 | 179.6° | 179.7° |
| C03 | C04 | C15 | N16 | 0.2° | 0.0° |
| C04 | C03 | N19 | C17 | 0.1° | 0.1° |
| C04 | C03 | N02 | H021 | 48.5° | 0.1° |
| C15 | C04 | N05 | C06 | 0.3° | 0.0° |
| C04 | C15 | N07 | C06 | 0.5° | 0.4° |
| C04 | C15 | N07 | C08 | 178.6° | 180.0° |
| C04 | C15 | N07 | N16 | 179.8° | 179.7° |
| C04 | C15 | N16 | C17 | 0.2° | 0.0° |
| C04 | N05 | C06 | N07 | 0.6° | 0.3° |
| N05 | C04 | C15 | N07 | 0.1° | 0.2° |
| N05 | C04 | C15 | N16 | 179.9° | 180.0° |
| C04 | N05 | C06 | H061 | 179.4° | 179.8° |
| N05 | C06 | N07 | H061 | 180.0° | 179.9° |
| N05 | C06 | N07 | C08 | 179.0° | 180.0° |
| N05 | C06 | N07 | C15 | 0.7° | 0.4° |
| C06 | N07 | C08 | C15 | 177.9° | 179.5° |
| C06 | N07 | C08 | C09 | 74.5° | 95.1° |
| C06 | N07 | C15 | N16 | 179.7° | 179.9° |
| C06 | N07 | C08 | H081 | 165.5° | 145.0° |
| C06 | N07 | C08 | H082 | 45.6° | 24.9° |
| N07 | C08 | C09 | H081 | 120.1° | 120.0° |
| N07 | C08 | C09 | H082 | 120.0° | 120.0° |
| N07 | C08 | C09 | C14 | 59.2° | 175.0° |
| N07 | C08 | C09 | C10 | 176.4° | 65.0° |
| C08 | N07 | C15 | N16 | 1.6° | 0.3° |
| C08 | N07 | C06 | H061 | 1.0° | 0.1° |
| N07 | C08 | H081 | H082 | 119.8° | 120.1° |
| N07 | C08 | C09 | H091 | 57.8° | 55.0° |
| C15 | N07 | C08 | C09 | 103.4° | 85.4° |
| N07 | C15 | N16 | C17 | 179.5° | 179.7° |
| C15 | N07 | C06 | H061 | 179.3° | 179.6° |
| C15 | N07 | C08 | H081 | 16.7° | 34.5° |
| C15 | N07 | C08 | H082 | 136.6° | 154.6° |
| C08 | C09 | C14 | C10 | 125.8° | 120.0° |
| C08 | C09 | C14 | H091 | 116.8° | 120.0° |
| C08 | C09 | C10 | H091 | 118.4° | 120.0° |
| C08 | C09 | C10 | C11 | 179.6° | 180.0° |
| C08 | C09 | C14 | C13 | 178.2° | 180.0° |
| C08 | C09 | C10 | H101 | 60.2° | 60.1° |
| C08 | C09 | C10 | H102 | 59.3° | 60.0° |
| C09 | C08 | H081 | H082 | 119.8° | 119.9° |
| C08 | C09 | C14 | H142 | 57.8° | 60.0° |
| C08 | C09 | C14 | H141 | 61.4° | 60.0° |
| C14 | C09 | C10 | H091 | 117.3° | 119.9° |
| C14 | C09 | C10 | C11 | 56.1° | 60.0° |
| C09 | C14 | C13 | C12 | 52.8° | 60.0° |
| C09 | C14 | C13 | H142 | 120.4° | 120.0° |
| C09 | C14 | C13 | H141 | 120.4° | 120.0° |
| C14 | C09 | C10 | H101 | 64.2° | 60.0° |
| C14 | C09 | C10 | H102 | 176.4° | 179.9° |
| C09 | C14 | C13 | H131 | 173.2° | 180.0° |
| C09 | C14 | C13 | H132 | 67.6° | 60.0° |
| C14 | C09 | C08 | H081 | 60.9° | 65.0° |
| C14 | C09 | C08 | H082 | 179.2° | 55.0° |
| C09 | C14 | H142 | H141 | 118.7° | 120.0° |
| C09 | C10 | C11 | H101 | 120.3° | 120.0° |
| C09 | C10 | C11 | H102 | 120.3° | 120.0° |
| C09 | C10 | C11 | C12 | 54.2° | 60.0° |
| C10 | C09 | C14 | C13 | 56.0° | 60.0° |
| C09 | C10 | H101 | H102 | 119.1° | 120.0° |
| C10 | C09 | C08 | H081 | 63.5° | 55.1° |
| C10 | C09 | C08 | H082 | 56.4° | 175.0° |
| C09 | C10 | C11 | H111 | 174.6° | 180.0° |
| C09 | C10 | C11 | H112 | 66.3° | 60.0° |
| C10 | C09 | C14 | H142 | 176.4° | 60.0° |
| C10 | C09 | C14 | H141 | 64.4° | 180.0° |
| C10 | C11 | C12 | H111 | 120.5° | 120.0° |
| C10 | C11 | C12 | H112 | 120.5° | 120.1° |
| C10 | C11 | C12 | C13 | 51.0° | 60.0° |
| C11 | C10 | H101 | H102 | 119.1° | 120.0° |
| C11 | C10 | C09 | H091 | 61.2° | 60.0° |
| C10 | C11 | H111 | H112 | 118.6° | 120.0° |
| C10 | C11 | C12 | H122 | 69.5° | 179.9° |
| C10 | C11 | C12 | H121 | 171.5° | 60.0° |
| C11 | C12 | C13 | H122 | 120.5° | 120.1° |
| C11 | C12 | C13 | H121 | 120.5° | 120.0° |
| C11 | C12 | C13 | C14 | 50.0° | 60.0° |
| C12 | C11 | C10 | H101 | 66.1° | 60.0° |
| C12 | C11 | C10 | H102 | 174.4° | 180.0° |
| C11 | C12 | C13 | H131 | 170.4° | 180.0° |
| C11 | C12 | C13 | H132 | 70.3° | 60.0° |
| C12 | C11 | H111 | H112 | 118.6° | 119.9° |
| C11 | C12 | H122 | H121 | 118.5° | 120.0° |
| C12 | C13 | C14 | H131 | 120.3° | 120.0° |
| C12 | C13 | C14 | H132 | 120.4° | 120.0° |
| C12 | C13 | H131 | H132 | 118.9° | 120.0° |
| C13 | C12 | C11 | H111 | 171.5° | 180.0° |
| C13 | C12 | C11 | H112 | 69.5° | 60.0° |
| C13 | C12 | H122 | H121 | 118.5° | 120.0° |
| C12 | C13 | C14 | H142 | 173.3° | 60.0° |
| C12 | C13 | C14 | H141 | 67.6° | 180.0° |
| C14 | C13 | H131 | H132 | 118.9° | 120.0° |
| C13 | C14 | C09 | H091 | 61.4° | 59.9° |
| C14 | C13 | C12 | H122 | 70.4° | 180.0° |
| C14 | C13 | C12 | H121 | 170.5° | 60.0° |
| C13 | C14 | H142 | H141 | 118.7° | 120.0° |
| C15 | N16 | C17 | CL18 | 179.9° | 180.0° |
| C15 | N16 | C17 | N19 | 0.3° | 0.0° |
| N16 | C17 | CL18 | N19 | 179.7° | 180.0° |
| H101 | C10 | C09 | H091 | 178.6° | 179.9° |
| H101 | C10 | C11 | H111 | 54.4° | 60.0° |
| H101 | C10 | C11 | H112 | 173.4° | 180.0° |
| H102 | C10 | C09 | H091 | 59.1° | 60.0° |
| H102 | C10 | C11 | H111 | 65.1° | 60.0° |
| H102 | C10 | C11 | H112 | 54.0° | 60.0° |
| H131 | C13 | C12 | H122 | 50.0° | 60.0° |
| H131 | C13 | C12 | H121 | 69.1° | 60.0° |
| H131 | C13 | C14 | H142 | 66.4° | 60.0° |
| H131 | C13 | C14 | H141 | 52.7° | 60.0° |
| H132 | C13 | C12 | H122 | 169.2° | 60.0° |
| H132 | C13 | C12 | H121 | 50.2° | 179.9° |
| H132 | C13 | C14 | H142 | 52.9° | 180.0° |
| H132 | C13 | C14 | H141 | 172.0° | 60.0° |
| H012 | C01 | H013 | H011 | 120.0° | 120.0° |
| H012 | C01 | N02 | H021 | 57.7° | 0.1° |
| H013 | C01 | N02 | H021 | 62.3° | 120.0° |
| H011 | C01 | N02 | H021 | 177.7° | 120.0° |
| H081 | C08 | C09 | H091 | 177.8° | 175.0° |
| H082 | C08 | C09 | H091 | 62.3° | 65.0° |
| H091 | C09 | C14 | H142 | 59.0° | 180.0° |
| H091 | C09 | C14 | H141 | 178.2° | 60.1° |
| H111 | C11 | C12 | H122 | 51.0° | 59.9° |
| H111 | C11 | C12 | H121 | 68.1° | 60.0° |
| H112 | C11 | C12 | H122 | 170.0° | 60.0° |
| H112 | C11 | C12 | H121 | 51.0° | 180.0° |
