W5D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C18 | doub | 1.40Å | 1.40Å | Aromatic |
| C10 | N09 | sing | 1.38Å | 1.43Å | |
| C10 | N11 | sing | 1.33Å | 1.32Å | Aromatic |
| C17 | C16 | doub | 1.34Å | 1.33Å | Aromatic |
| C17 | C18 | sing | 1.46Å | 1.41Å | Aromatic |
| C01 | C05 | sing | 1.54Å | 1.33Å | |
| C01 | O02 | sing | 1.44Å | 1.49Å | |
| C03 | C04 | sing | 1.54Å | 1.22Å | |
| C03 | O02 | sing | 1.47Å | 1.62Å | |
| C04 | N09 | sing | 1.48Å | 1.56Å | |
| C05 | C06 | sing | 1.57Å | 1.50Å | |
| C06 | C07 | sing | 1.54Å | 1.40Å | |
| C07 | C08 | sing | 1.54Å | 1.67Å | |
| C08 | N09 | sing | 1.51Å | 1.56Å | |
| C12 | N11 | doub | 1.32Å | 1.29Å | Aromatic |
| C12 | N13 | sing | 1.32Å | 1.27Å | Aromatic |
| C14 | C18 | sing | 1.41Å | 1.36Å | Aromatic |
| C14 | N13 | doub | 1.33Å | 1.32Å | Aromatic |
| C14 | N15 | sing | 1.37Å | 1.32Å | Aromatic |
| C16 | N15 | sing | 1.37Å | 1.31Å | Aromatic |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H1 | sing | 1.09Å | 1.10Å | |
| C05 | H2 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | 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 | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| N15 | H151 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C10 | N09 | 125.6° | 120.8° |
| C18 | C10 | N11 | 119.3° | 118.3° |
| C10 | C18 | C17 | 139.5° | 135.1° |
| C10 | C18 | C14 | 115.0° | 118.6° |
| N09 | C10 | N11 | 114.9° | 120.9° |
| C10 | N09 | C04 | 137.0° | 111.0° |
| C10 | N09 | C08 | 104.8° | 111.0° |
| C10 | N11 | C12 | 121.2° | 121.0° |
| C16 | C17 | C18 | 107.0° | 106.8° |
| C17 | C16 | N15 | 109.1° | 109.8° |
| C16 | C17 | H171 | 126.5° | 126.6° |
| C17 | C16 | H161 | 125.5° | 125.1° |
| C17 | C18 | C14 | 105.1° | 106.2° |
| C18 | C17 | H171 | 126.5° | 126.6° |
| C05 | C01 | O02 | 98.1° | 116.9° |
| C01 | C05 | C06 | 115.8° | 105.7° |
| C05 | C01 | H011 | 112.2° | 107.9° |
| C05 | C01 | H012 | 112.2° | 108.0° |
| C01 | C05 | H2 | 107.8° | 110.2° |
| C01 | C05 | H051 | 107.9° | 110.2° |
| C01 | O02 | C03 | 96.2° | 108.6° |
| O02 | C01 | H011 | 112.2° | 107.9° |
| O02 | C01 | H012 | 112.3° | 108.0° |
| C04 | C03 | O02 | 100.5° | 106.2° |
| C03 | C04 | N09 | 115.6° | 117.3° |
| C04 | C03 | H031 | 111.7° | 110.1° |
| C04 | C03 | H032 | 111.7° | 110.1° |
| C03 | C04 | H041 | 107.9° | 107.8° |
| C03 | C04 | H1 | 107.9° | 107.9° |
| O02 | C03 | H031 | 111.7° | 110.1° |
| O02 | C03 | H032 | 111.7° | 110.1° |
| C04 | N09 | C08 | 109.4° | 106.0° |
| N09 | C04 | H041 | 107.9° | 107.9° |
| N09 | C04 | H1 | 107.9° | 107.9° |
| C05 | C06 | C07 | 101.5° | 106.0° |
| C06 | C05 | H2 | 107.8° | 110.1° |
| C06 | C05 | H051 | 107.8° | 110.2° |
| C05 | C06 | H061 | 111.4° | 110.1° |
| C05 | C06 | H062 | 111.4° | 110.1° |
| C06 | C07 | C08 | 98.5° | 116.0° |
| C07 | C06 | H061 | 111.4° | 110.1° |
| C07 | C06 | H062 | 111.4° | 110.1° |
| C06 | C07 | H071 | 112.2° | 108.2° |
| C06 | C07 | H072 | 112.2° | 108.2° |
| C07 | C08 | N09 | 111.3° | 105.3° |
| C08 | C07 | H071 | 112.2° | 108.2° |
| C08 | C07 | H072 | 112.2° | 108.2° |
| C07 | C08 | H081 | 109.0° | 110.3° |
| C07 | C08 | H082 | 109.0° | 110.2° |
| N09 | C08 | H081 | 109.0° | 110.3° |
| N09 | C08 | H082 | 109.0° | 110.3° |
| N11 | C12 | N13 | 122.4° | 122.8° |
| N11 | C12 | H121 | 118.8° | 118.6° |
| C12 | N13 | C14 | 119.9° | 120.7° |
| N13 | C12 | H121 | 118.8° | 118.6° |
| C18 | C14 | N13 | 121.9° | 118.6° |
| C18 | C14 | N15 | 108.2° | 107.1° |
| N13 | C14 | N15 | 129.8° | 134.3° |
| C14 | N15 | C16 | 110.3° | 110.0° |
| C14 | N15 | H151 | 124.9° | 125.0° |
| N15 | C16 | H161 | 125.4° | 125.1° |
| C16 | N15 | H151 | 124.9° | 125.0° |
| H011 | C01 | H012 | 109.5° | 107.7° |
| H031 | C03 | H032 | 109.5° | 110.2° |
| H041 | C04 | H1 | 109.5° | 107.7° |
| H2 | C05 | H051 | 109.5° | 110.3° |
| H061 | C06 | H062 | 109.5° | 110.2° |
| H071 | C07 | H072 | 109.4° | 107.9° |
| H081 | C08 | H082 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C10 | N09 | N11 | 173.9° | 179.7° |
| C10 | C18 | C17 | C16 | 175.7° | 180.0° |
| C10 | C18 | C17 | C14 | 172.5° | 180.0° |
| C18 | C10 | N09 | C04 | 24.3° | 56.1° |
| C18 | C10 | N09 | C08 | 117.8° | 173.7° |
| C18 | C10 | N11 | C12 | 0.1° | 0.0° |
| C10 | C18 | C14 | N13 | 3.2° | 0.5° |
| C10 | C18 | C14 | N15 | 179.3° | 180.0° |
| C10 | C18 | C17 | H171 | 4.3° | 0.0° |
| N09 | C10 | C18 | C17 | 10.7° | 0.0° |
| C10 | N09 | C04 | C03 | 21.5° | 178.7° |
| C10 | N09 | C04 | C08 | 140.9° | 120.6° |
| C10 | N09 | C08 | C07 | 121.7° | 108.2° |
| N09 | C10 | N11 | C12 | 174.3° | 179.7° |
| N09 | C10 | C18 | C14 | 177.3° | 180.0° |
| C10 | N09 | C04 | H041 | 142.3° | 59.4° |
| C10 | N09 | C04 | H1 | 99.4° | 56.7° |
| C10 | N09 | C08 | H081 | 1.4° | 132.9° |
| C10 | N09 | C08 | H082 | 118.1° | 10.7° |
| N11 | C10 | C18 | C17 | 175.7° | 179.7° |
| N11 | C10 | N09 | C04 | 161.8° | 124.2° |
| N11 | C10 | N09 | C08 | 56.1° | 6.6° |
| C10 | N11 | C12 | N13 | 4.7° | 0.1° |
| N11 | C10 | C18 | C14 | 3.7° | 0.3° |
| C10 | N11 | C12 | H121 | 175.2° | 180.0° |
| C16 | C17 | C18 | H171 | 180.0° | 179.9° |
| C16 | C17 | C18 | C14 | 3.2° | 0.0° |
| C17 | C16 | N15 | C14 | 2.4° | 0.0° |
| C17 | C16 | N15 | H161 | 180.0° | 180.0° |
| C17 | C16 | N15 | H151 | 177.7° | 180.0° |
| C17 | C18 | C14 | N13 | 177.9° | 179.5° |
| C17 | C18 | C14 | N15 | 4.7° | 0.0° |
| C18 | C17 | C16 | N15 | 0.7° | 0.0° |
| C18 | C17 | C16 | H161 | 179.3° | 180.0° |
| C05 | C01 | O02 | H011 | 118.1° | 121.8° |
| C05 | C01 | O02 | H012 | 118.1° | 121.9° |
| C05 | C01 | O02 | C03 | 56.1° | 57.0° |
| C01 | C05 | C06 | H2 | 120.9° | 119.1° |
| C01 | C05 | C06 | H051 | 120.9° | 119.1° |
| C01 | C05 | C06 | C07 | 74.0° | 129.3° |
| C05 | C01 | H011 | H012 | 125.3° | 116.3° |
| C01 | C05 | H2 | H051 | 117.1° | 121.9° |
| C01 | C05 | C06 | H061 | 44.7° | 111.6° |
| C01 | C05 | C06 | H062 | 167.3° | 10.2° |
| C01 | O02 | C03 | C04 | 57.6° | 131.3° |
| O02 | C01 | C05 | C06 | 166.8° | 59.0° |
| O02 | C01 | H011 | H012 | 125.3° | 116.4° |
| C01 | O02 | C03 | H031 | 60.9° | 12.1° |
| C01 | O02 | C03 | H032 | 176.1° | 109.5° |
| O02 | C01 | C05 | H2 | 72.3° | 60.0° |
| O02 | C01 | C05 | H051 | 45.9° | 178.0° |
| C04 | C03 | O02 | H031 | 118.5° | 119.2° |
| C04 | C03 | O02 | H032 | 118.5° | 119.2° |
| C03 | C04 | N09 | H041 | 120.9° | 121.9° |
| C03 | C04 | N09 | H1 | 120.9° | 122.0° |
| C03 | C04 | N09 | C08 | 119.5° | 58.1° |
| C04 | C03 | H031 | H032 | 124.2° | 121.6° |
| C03 | C04 | H041 | H1 | 117.2° | 116.1° |
| O02 | C03 | C04 | N09 | 162.5° | 59.5° |
| C03 | O02 | C01 | H011 | 174.2° | 178.8° |
| C03 | O02 | C01 | H012 | 62.0° | 64.9° |
| O02 | C03 | H031 | H032 | 124.2° | 121.6° |
| O02 | C03 | C04 | H041 | 41.6° | 62.4° |
| O02 | C03 | C04 | H1 | 76.6° | 178.5° |
| C04 | N09 | C08 | C07 | 32.0° | 131.2° |
| N09 | C04 | C03 | H031 | 43.9° | 59.6° |
| N09 | C04 | C03 | H032 | 79.0° | 178.7° |
| N09 | C04 | H041 | H1 | 117.2° | 116.2° |
| C04 | N09 | C08 | H081 | 152.2° | 12.3° |
| C04 | N09 | C08 | H082 | 88.3° | 109.9° |
| C05 | C06 | C07 | H061 | 118.7° | 119.1° |
| C05 | C06 | C07 | H062 | 118.7° | 119.1° |
| C05 | C06 | C07 | C08 | 83.4° | 58.4° |
| C06 | C05 | C01 | H011 | 75.1° | 62.9° |
| C06 | C05 | C01 | H012 | 48.7° | 179.1° |
| C06 | C05 | H2 | H051 | 117.1° | 121.8° |
| C05 | C06 | H061 | H062 | 123.7° | 121.7° |
| C05 | C06 | C07 | H071 | 34.8° | 63.3° |
| C05 | C06 | C07 | H072 | 158.4° | 179.9° |
| C06 | C07 | C08 | H071 | 118.2° | 121.7° |
| C06 | C07 | C08 | H072 | 118.2° | 121.7° |
| C06 | C07 | C08 | N09 | 83.0° | 57.3° |
| C07 | C06 | C05 | H2 | 165.1° | 10.2° |
| C07 | C06 | C05 | H051 | 46.9° | 111.7° |
| C07 | C06 | H061 | H062 | 123.7° | 121.7° |
| C06 | C07 | H071 | H072 | 125.1° | 116.8° |
| C06 | C07 | C08 | H081 | 156.7° | 61.6° |
| C06 | C07 | C08 | H082 | 37.3° | 176.3° |
| C07 | C08 | N09 | H081 | 120.3° | 118.9° |
| C07 | C08 | N09 | H082 | 120.3° | 118.9° |
| C08 | C07 | C06 | H061 | 157.9° | 177.5° |
| C08 | C07 | C06 | H062 | 35.3° | 60.7° |
| C08 | C07 | H071 | H072 | 125.1° | 116.8° |
| C07 | C08 | H081 | H082 | 119.2° | 122.0° |
| C08 | N09 | C04 | H041 | 1.4° | 180.0° |
| C08 | N09 | C04 | H1 | 119.6° | 63.9° |
| N09 | C08 | C07 | H071 | 35.2° | 179.0° |
| N09 | C08 | C07 | H072 | 158.8° | 64.4° |
| N09 | C08 | H081 | H082 | 119.2° | 122.1° |
| N11 | C12 | N13 | H121 | 180.0° | 179.9° |
| N11 | C12 | N13 | C14 | 5.2° | 0.2° |
| C12 | N13 | C14 | C18 | 1.0° | 0.5° |
| C12 | N13 | C14 | N15 | 175.9° | 179.8° |
| C18 | C14 | N13 | N15 | 176.9° | 179.3° |
| C18 | C14 | N15 | C16 | 4.5° | 0.0° |
| C14 | C18 | C17 | H171 | 176.8° | 179.9° |
| C18 | C14 | N15 | H151 | 175.5° | 180.0° |
| N13 | C14 | N15 | C16 | 178.3° | 179.4° |
| C14 | N13 | C12 | H121 | 174.8° | 179.8° |
| N13 | C14 | N15 | H151 | 1.7° | 0.6° |
| C14 | N15 | C16 | H151 | 180.0° | 180.0° |
| C14 | N15 | C16 | H161 | 177.7° | 180.0° |
| N15 | C16 | C17 | H171 | 179.3° | 180.0° |
| H171 | C17 | C16 | H161 | 0.7° | 0.1° |
| H011 | C01 | C05 | H2 | 45.8° | 178.1° |
| H011 | C01 | C05 | H051 | 164.0° | 56.2° |
| H012 | C01 | C05 | H2 | 169.6° | 61.9° |
| H012 | C01 | C05 | H051 | 72.2° | 60.0° |
| H031 | C03 | C04 | H041 | 76.9° | 178.4° |
| H031 | C03 | C04 | H1 | 164.8° | 62.3° |
| H032 | C03 | C04 | H041 | 160.1° | 56.7° |
| H032 | C03 | C04 | H1 | 41.9° | 59.3° |
| H2 | C05 | C06 | H061 | 76.2° | 129.3° |
| H2 | C05 | C06 | H062 | 46.4° | 108.9° |
| H051 | C05 | C06 | H061 | 165.7° | 7.4° |
| H051 | C05 | C06 | H062 | 71.8° | 129.2° |
| H061 | C06 | C07 | H071 | 83.9° | 55.8° |
| H061 | C06 | C07 | H072 | 39.7° | 60.8° |
| H062 | C06 | C07 | H071 | 153.5° | 177.6° |
| H062 | C06 | C07 | H072 | 82.9° | 61.0° |
| H071 | C07 | C08 | H081 | 85.1° | 60.0° |
| H071 | C07 | C08 | H082 | 155.4° | 62.1° |
| H072 | C07 | C08 | H081 | 38.5° | 176.7° |
| H072 | C07 | C08 | H082 | 80.9° | 54.6° |
| H161 | C16 | N15 | H151 | 2.3° | 0.0° |
