572
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O30 | C14 | sing | 1.43Å | 1.41Å | |
| O30 | H30 | sing | 0.97Å | 0.95Å | |
| C14 | C7 | sing | 1.51Å | 1.50Å | |
| C14 | H141 | sing | 1.09Å | 1.12Å | |
| C14 | H142 | sing | 1.09Å | 1.11Å | |
| C7 | N4 | doub | 1.32Å | 1.33Å | Aromatic |
| C7 | N3 | sing | 1.32Å | 1.36Å | Aromatic |
| N4 | C2 | sing | 1.33Å | 1.38Å | Aromatic |
| C2 | C5 | doub | 1.40Å | 1.46Å | Aromatic |
| C2 | N1 | sing | 1.39Å | 1.37Å | |
| C5 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | N3 | doub | 1.33Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| N1 | C19 | sing | 1.47Å | 1.48Å | |
| N1 | C18 | sing | 1.47Å | 1.50Å | |
| C19 | C15 | sing | 1.53Å | 1.54Å | |
| C19 | H191 | sing | 1.09Å | 1.12Å | |
| C19 | H192 | sing | 1.09Å | 1.11Å | |
| C15 | N17 | sing | 1.47Å | 1.51Å | |
| C15 | H151 | sing | 1.09Å | 1.11Å | |
| C15 | H152 | sing | 1.09Å | 1.11Å | |
| N17 | S28 | sing | 1.65Å | 1.72Å | |
| N17 | C16 | sing | 1.47Å | 1.57Å | |
| S28 | O25 | doub | 1.42Å | 1.64Å | |
| S28 | N22 | sing | 1.65Å | 1.76Å | |
| S28 | O12 | doub | 1.42Å | 1.62Å | |
| N22 | C13 | sing | 1.46Å | 1.44Å | |
| N22 | C11 | sing | 1.47Å | 1.48Å | |
| C13 | H131 | sing | 1.09Å | 1.11Å | |
| C13 | H132 | sing | 1.09Å | 1.12Å | |
| C13 | H133 | sing | 1.09Å | 1.11Å | |
| C11 | H111 | sing | 1.09Å | 1.11Å | |
| C11 | H112 | sing | 1.09Å | 1.12Å | |
| C11 | H113 | sing | 1.09Å | 1.11Å | |
| C16 | C18 | sing | 1.53Å | 1.42Å | |
| C16 | H161 | sing | 1.09Å | 1.12Å | |
| C16 | H162 | sing | 1.09Å | 1.12Å | |
| C18 | H181 | sing | 1.09Å | 1.11Å | |
| C18 | H182 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | O30 | H30 | 111.1° | 106.8° |
| O30 | C14 | C7 | 111.1° | 109.5° |
| O30 | C14 | H141 | 111.6° | 109.4° |
| O30 | C14 | H142 | 111.6° | 109.5° |
| C7 | C14 | H141 | 111.6° | 109.5° |
| C7 | C14 | H142 | 111.6° | 109.5° |
| C14 | C7 | N4 | 115.5° | 119.1° |
| C14 | C7 | N3 | 121.0° | 119.0° |
| H141 | C14 | H142 | 98.8° | 109.5° |
| N4 | C7 | N3 | 123.5° | 121.8° |
| C7 | N4 | C2 | 120.7° | 120.7° |
| C7 | N3 | C6 | 117.8° | 121.0° |
| N4 | C2 | C5 | 119.8° | 118.9° |
| N4 | C2 | N1 | 115.1° | 120.6° |
| C5 | C2 | N1 | 125.1° | 120.5° |
| C2 | C5 | C6 | 115.1° | 118.3° |
| C2 | C5 | H5 | 124.3° | 120.9° |
| C2 | N1 | C19 | 123.9° | 106.7° |
| C2 | N1 | C18 | 121.7° | 106.7° |
| C6 | C5 | H5 | 120.6° | 120.8° |
| C5 | C6 | N3 | 123.1° | 119.2° |
| C5 | C6 | H6 | 119.1° | 120.4° |
| N3 | C6 | H6 | 117.8° | 120.4° |
| C19 | N1 | C18 | 114.4° | 107.4° |
| N1 | C19 | C15 | 107.1° | 109.6° |
| N1 | C19 | H191 | 113.1° | 109.5° |
| N1 | C19 | H192 | 113.1° | 109.5° |
| N1 | C18 | C16 | 109.0° | 109.7° |
| N1 | C18 | H181 | 112.4° | 109.5° |
| N1 | C18 | H182 | 112.4° | 109.4° |
| C15 | C19 | H191 | 113.1° | 109.4° |
| C15 | C19 | H192 | 113.1° | 109.5° |
| C19 | C15 | N17 | 108.9° | 108.4° |
| C19 | C15 | H151 | 112.4° | 109.7° |
| C19 | C15 | H152 | 112.4° | 109.7° |
| H191 | C19 | H192 | 97.3° | 109.4° |
| N17 | C15 | H151 | 112.5° | 109.7° |
| N17 | C15 | H152 | 112.4° | 109.6° |
| C15 | N17 | S28 | 111.5° | 121.1° |
| C15 | N17 | C16 | 110.3° | 117.8° |
| H151 | C15 | H152 | 98.0° | 109.7° |
| S28 | N17 | C16 | 110.9° | 121.1° |
| N17 | S28 | O25 | 107.6° | 105.8° |
| N17 | S28 | N22 | 105.9° | 107.4° |
| N17 | S28 | O12 | 107.7° | 105.8° |
| N17 | C16 | C18 | 111.4° | 108.6° |
| N17 | C16 | H161 | 111.5° | 109.8° |
| N17 | C16 | H162 | 111.5° | 109.3° |
| O25 | S28 | N22 | 112.7° | 105.8° |
| O25 | S28 | O12 | 115.4° | 125.3° |
| N22 | S28 | O12 | 107.0° | 105.7° |
| S28 | N22 | C13 | 115.0° | 120.1° |
| S28 | N22 | C11 | 110.2° | 120.0° |
| C13 | N22 | C11 | 111.7° | 119.9° |
| N22 | C13 | H131 | 110.2° | 109.5° |
| N22 | C13 | H132 | 115.0° | 109.4° |
| N22 | C13 | H133 | 110.2° | 109.5° |
| N22 | C11 | H111 | 112.0° | 109.5° |
| N22 | C11 | H112 | 110.2° | 109.4° |
| N22 | C11 | H113 | 111.9° | 109.5° |
| H131 | C13 | H132 | 110.2° | 109.5° |
| H131 | C13 | H133 | 100.0° | 109.5° |
| H132 | C13 | H133 | 110.2° | 109.5° |
| H111 | C11 | H112 | 111.9° | 109.5° |
| H111 | C11 | H113 | 98.4° | 109.5° |
| H112 | C11 | H113 | 112.0° | 109.5° |
| C18 | C16 | H161 | 111.5° | 109.7° |
| C18 | C16 | H162 | 111.5° | 109.7° |
| C16 | C18 | H181 | 112.4° | 109.5° |
| C16 | C18 | H182 | 112.4° | 109.3° |
| H161 | C16 | H162 | 98.9° | 109.7° |
| H181 | C18 | H182 | 98.1° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O30 | C14 | C7 | H141 | 125.3° | 120.0° |
| O30 | C14 | C7 | H142 | 125.3° | 120.0° |
| O30 | C14 | H141 | H142 | 117.5° | 120.0° |
| O30 | C14 | C7 | N4 | 180.0° | 89.7° |
| O30 | C14 | C7 | N3 | 0.1° | 90.0° |
| H30 | O30 | C14 | C7 | 180.0° | 180.0° |
| H30 | O30 | C14 | H141 | 54.7° | 60.0° |
| H30 | O30 | C14 | H142 | 54.8° | 60.0° |
| C7 | C14 | H141 | H142 | 117.5° | 120.0° |
| C14 | C7 | N4 | N3 | 179.9° | 179.7° |
| C14 | C7 | N4 | C2 | 179.9° | 179.7° |
| C14 | C7 | N3 | C6 | 180.0° | 180.0° |
| H141 | C14 | C7 | N4 | 54.8° | 30.2° |
| H141 | C14 | C7 | N3 | 125.3° | 150.0° |
| H142 | C14 | C7 | N4 | 54.7° | 150.2° |
| H142 | C14 | C7 | N3 | 125.2° | 30.0° |
| C7 | N4 | C2 | C5 | 0.2° | 0.5° |
| C7 | N4 | C2 | N1 | 179.5° | 179.8° |
| N4 | C7 | N3 | C6 | 0.1° | 0.3° |
| N3 | C7 | N4 | C2 | 0.2° | 0.6° |
| C7 | N3 | C6 | C5 | 0.1° | 0.0° |
| C7 | N3 | C6 | H6 | 179.9° | 180.0° |
| N4 | C2 | C5 | N1 | 179.7° | 179.7° |
| N4 | C2 | C5 | C6 | 0.1° | 0.3° |
| N4 | C2 | C5 | H5 | 179.9° | 179.7° |
| N4 | C2 | N1 | C19 | 0.3° | 0.3° |
| N4 | C2 | N1 | C18 | 178.8° | 114.9° |
| C2 | C5 | C6 | H5 | 180.0° | 180.0° |
| C2 | C5 | C6 | N3 | 0.1° | 0.0° |
| C2 | C5 | C6 | H6 | 179.9° | 180.0° |
| C5 | C2 | N1 | C19 | 180.0° | 180.0° |
| C5 | C2 | N1 | C18 | 0.9° | 65.4° |
| N1 | C2 | C5 | C6 | 179.6° | 180.0° |
| N1 | C2 | C5 | H5 | 0.4° | 0.0° |
| C2 | N1 | C19 | C18 | 179.1° | 114.1° |
| C2 | N1 | C19 | C15 | 118.2° | 179.0° |
| C2 | N1 | C19 | H191 | 7.1° | 59.0° |
| C2 | N1 | C19 | H192 | 116.5° | 60.9° |
| C2 | N1 | C18 | C16 | 117.9° | 179.2° |
| C2 | N1 | C18 | H181 | 116.8° | 59.0° |
| C2 | N1 | C18 | H182 | 7.3° | 61.0° |
| C5 | C6 | N3 | H6 | 180.0° | 179.9° |
| H5 | C5 | C6 | N3 | 179.9° | 180.0° |
| H5 | C5 | C6 | H6 | 0.1° | 0.0° |
| N1 | C19 | C15 | H191 | 125.3° | 120.0° |
| N1 | C19 | C15 | H192 | 125.3° | 120.1° |
| N1 | C19 | H191 | H192 | 119.0° | 120.0° |
| N1 | C19 | C15 | N17 | 57.9° | 56.0° |
| N1 | C19 | C15 | H151 | 67.4° | 63.7° |
| N1 | C19 | C15 | H152 | 176.9° | 175.7° |
| C19 | N1 | C18 | C16 | 61.2° | 66.7° |
| C19 | N1 | C18 | H181 | 64.0° | 173.1° |
| C19 | N1 | C18 | H182 | 173.5° | 53.1° |
| C18 | N1 | C19 | C15 | 60.9° | 66.9° |
| C18 | N1 | C19 | H191 | 173.8° | 173.1° |
| C18 | N1 | C19 | H192 | 64.4° | 53.2° |
| N1 | C18 | C16 | N17 | 55.8° | 55.7° |
| N1 | C18 | C16 | H181 | 125.2° | 120.2° |
| N1 | C18 | C16 | H182 | 125.3° | 120.0° |
| N1 | C18 | C16 | H161 | 69.4° | 175.7° |
| N1 | C18 | C16 | H162 | 178.9° | 63.8° |
| N1 | C18 | H181 | H182 | 118.3° | 120.0° |
| C15 | C19 | H191 | H192 | 119.0° | 119.9° |
| C19 | C15 | N17 | H151 | 125.3° | 119.7° |
| C19 | C15 | N17 | H152 | 125.2° | 119.7° |
| C19 | C15 | H151 | H152 | 118.3° | 120.6° |
| C19 | C15 | N17 | S28 | 179.9° | 131.0° |
| C19 | C15 | N17 | C16 | 56.5° | 48.7° |
| H191 | C19 | C15 | N17 | 176.9° | 176.1° |
| H191 | C19 | C15 | H151 | 57.8° | 56.3° |
| H191 | C19 | C15 | H152 | 51.6° | 64.3° |
| H192 | C19 | C15 | N17 | 67.4° | 64.1° |
| H192 | C19 | C15 | H151 | 167.3° | 176.2° |
| H192 | C19 | C15 | H152 | 57.9° | 55.6° |
| N17 | C15 | H151 | H152 | 118.4° | 120.5° |
| C15 | N17 | S28 | C16 | 123.3° | 179.7° |
| C15 | N17 | S28 | O25 | 177.6° | 22.6° |
| C15 | N17 | S28 | N22 | 56.8° | 90.0° |
| C15 | N17 | S28 | O12 | 57.4° | 157.4° |
| C15 | N17 | C16 | C18 | 57.1° | 48.7° |
| C15 | N17 | C16 | H161 | 68.1° | 168.6° |
| C15 | N17 | C16 | H162 | 177.6° | 71.0° |
| H151 | C15 | N17 | S28 | 54.9° | 109.3° |
| H151 | C15 | N17 | C16 | 68.8° | 71.0° |
| H152 | C15 | N17 | S28 | 54.6° | 11.3° |
| H152 | C15 | N17 | C16 | 178.3° | 168.4° |
| N17 | S28 | O25 | N22 | 116.5° | 113.8° |
| N17 | S28 | O25 | O12 | 120.2° | 123.1° |
| N17 | S28 | N22 | O12 | 114.6° | 112.6° |
| N17 | S28 | N22 | C13 | 114.9° | 90.0° |
| N17 | S28 | N22 | C11 | 117.8° | 90.0° |
| S28 | N17 | C16 | C18 | 178.9° | 131.1° |
| S28 | N17 | C16 | H161 | 55.8° | 11.1° |
| S28 | N17 | C16 | H162 | 53.7° | 109.2° |
| C16 | N17 | S28 | O25 | 54.3° | 157.1° |
| C16 | N17 | S28 | N22 | 66.6° | 90.3° |
| C16 | N17 | S28 | O12 | 179.3° | 22.4° |
| N17 | C16 | C18 | H161 | 125.3° | 120.0° |
| N17 | C16 | C18 | H162 | 125.2° | 119.5° |
| N17 | C16 | H161 | H162 | 117.4° | 120.2° |
| N17 | C16 | C18 | H181 | 69.4° | 175.9° |
| N17 | C16 | C18 | H182 | 178.9° | 64.3° |
| O25 | S28 | N22 | O12 | 127.9° | 134.7° |
| O25 | S28 | N22 | C13 | 127.7° | 157.4° |
| O25 | S28 | N22 | C11 | 0.3° | 22.7° |
| S28 | N22 | C13 | C11 | 126.5° | 180.0° |
| S28 | N22 | C13 | H131 | 54.7° | 180.0° |
| S28 | N22 | C13 | H132 | 180.0° | 59.9° |
| S28 | N22 | C13 | H133 | 54.7° | 60.0° |
| S28 | N22 | C11 | H111 | 54.7° | 180.0° |
| S28 | N22 | C11 | H112 | 180.0° | 60.0° |
| S28 | N22 | C11 | H113 | 54.7° | 59.9° |
| O12 | S28 | N22 | C13 | 0.2° | 22.6° |
| O12 | S28 | N22 | C11 | 127.6° | 157.4° |
| N22 | C13 | H131 | H132 | 128.0° | 120.0° |
| N22 | C13 | H131 | H133 | 116.0° | 120.0° |
| N22 | C13 | H132 | H133 | 125.3° | 120.0° |
| C13 | N22 | C11 | H111 | 74.4° | 0.0° |
| C13 | N22 | C11 | H112 | 50.9° | 120.0° |
| C13 | N22 | C11 | H113 | 176.2° | 120.0° |
| C11 | N22 | C13 | H131 | 178.8° | 0.0° |
| C11 | N22 | C13 | H132 | 53.5° | 120.0° |
| C11 | N22 | C13 | H133 | 71.8° | 120.0° |
| N22 | C11 | H111 | H112 | 124.3° | 120.0° |
| N22 | C11 | H111 | H113 | 117.8° | 120.0° |
| N22 | C11 | H112 | H113 | 125.3° | 120.0° |
| H131 | C13 | H132 | H133 | 109.5° | 120.0° |
| H111 | C11 | H112 | H113 | 109.5° | 120.0° |
| C18 | C16 | H161 | H162 | 117.4° | 120.6° |
| C16 | C18 | H181 | H182 | 118.3° | 119.7° |
| H161 | C16 | C18 | H181 | 165.3° | 64.1° |
| H161 | C16 | C18 | H182 | 55.8° | 55.7° |
| H162 | C16 | C18 | H181 | 55.8° | 56.4° |
| H162 | C16 | C18 | H182 | 53.7° | 176.3° |
