91N
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C6 | doub | 1.38Å | 1.42Å | Aromatic |
| C5 | N4 | sing | 1.32Å | 1.34Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.41Å | Aromatic |
| S8 | C12 | sing | 1.76Å | 1.74Å | Aromatic |
| S8 | C9 | sing | 1.76Å | 1.74Å | Aromatic |
| N4 | C3A | doub | 1.32Å | 1.37Å | Aromatic |
| C12 | C11 | doub | 1.34Å | 1.40Å | Aromatic |
| C7 | C9 | sing | 1.47Å | 1.42Å | |
| C7 | C7A | doub | 1.41Å | 1.43Å | Aromatic |
| C9 | C10 | doub | 1.35Å | 1.40Å | Aromatic |
| C3A | C7A | sing | 1.40Å | 1.38Å | Aromatic |
| C3A | N3 | sing | 1.38Å | 1.36Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C7A | N1 | sing | 1.35Å | 1.37Å | Aromatic |
| C2' | C1' | sing | 1.55Å | 1.60Å | |
| C2' | C3' | sing | 1.54Å | 1.54Å | |
| N3 | C1' | sing | 1.46Å | 1.44Å | |
| N3 | C2 | sing | 1.36Å | 1.34Å | Aromatic |
| N1 | C2 | doub | 1.30Å | 1.34Å | Aromatic |
| C1' | O4' | sing | 1.44Å | 1.30Å | |
| C3' | O3' | sing | 1.43Å | 1.44Å | |
| C3' | C4' | sing | 1.54Å | 1.36Å | |
| O4' | C4' | sing | 1.44Å | 1.48Å | |
| C4' | C5' | sing | 1.53Å | 1.47Å | |
| C5' | O5' | sing | 1.43Å | 1.42Å | |
| O5' | P | sing | 1.61Å | 1.67Å | |
| P | OP1 | doub | 1.48Å | 1.52Å | |
| P | OP2 | sing | 1.61Å | 1.50Å | |
| C1' | H091 | sing | 1.09Å | 1.10Å | |
| C10 | H161 | sing | 1.08Å | 1.08Å | |
| C11 | H171 | sing | 1.08Å | 1.08Å | |
| C12 | H181 | sing | 1.08Å | 1.08Å | |
| C2 | H111 | sing | 1.08Å | 1.08Å | |
| C2' | H241 | sing | 1.09Å | 1.10Å | |
| C2' | H242 | sing | 1.09Å | 1.10Å | |
| C3' | H251 | sing | 1.09Å | 1.10Å | |
| C4' | H071 | sing | 1.09Å | 1.10Å | |
| C5 | H211 | sing | 1.08Å | 1.08Å | |
| C5' | H061 | sing | 1.09Å | 1.10Å | |
| C5' | H062 | sing | 1.09Å | 1.10Å | |
| C6 | H201 | sing | 1.08Å | 1.08Å | |
| O3' | H1 | sing | 0.97Å | 0.95Å | |
| OP2 | H2 | sing | 0.97Å | 0.95Å | |
| P | OP3 | sing | 1.61Å | 1.61Å | |
| OP3 | H5 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C5 | N4 | 121.5° | 121.5° |
| C5 | C6 | C7 | 119.2° | 119.4° |
| C6 | C5 | H211 | 119.3° | 119.2° |
| C5 | C6 | H201 | 120.4° | 120.2° |
| C5 | N4 | C3A | 119.9° | 121.9° |
| N4 | C5 | H211 | 119.3° | 119.3° |
| C6 | C7 | C9 | 120.9° | 121.0° |
| C6 | C7 | C7A | 118.1° | 117.9° |
| C7 | C6 | H201 | 120.4° | 120.4° |
| C12 | S8 | C9 | 95.4° | 91.0° |
| S8 | C12 | C11 | 107.5° | 109.8° |
| S8 | C12 | H181 | 126.2° | 125.1° |
| S8 | C9 | C7 | 126.5° | 125.3° |
| S8 | C9 | C10 | 106.8° | 109.4° |
| N4 | C3A | C7A | 122.2° | 120.5° |
| N4 | C3A | N3 | 130.7° | 133.7° |
| C12 | C11 | C10 | 114.6° | 115.1° |
| C12 | C11 | H171 | 122.7° | 122.5° |
| C11 | C12 | H181 | 126.3° | 125.1° |
| C9 | C7 | C7A | 121.0° | 121.1° |
| C7 | C9 | C10 | 126.7° | 125.3° |
| C7 | C7A | C3A | 119.1° | 118.9° |
| C7 | C7A | N1 | 133.5° | 133.9° |
| C9 | C10 | C11 | 115.7° | 114.7° |
| C9 | C10 | H161 | 122.2° | 122.7° |
| C7A | C3A | N3 | 107.0° | 105.8° |
| C3A | C7A | N1 | 107.3° | 107.2° |
| C3A | N3 | C1' | 123.4° | 126.3° |
| C3A | N3 | C2 | 108.5° | 107.4° |
| C11 | C10 | H161 | 122.2° | 122.6° |
| C10 | C11 | H171 | 122.7° | 122.4° |
| C7A | N1 | C2 | 107.7° | 109.5° |
| C1' | C2' | C3' | 99.3° | 104.1° |
| C2' | C1' | N3 | 110.0° | 110.4° |
| C2' | C1' | O4' | 106.4° | 104.7° |
| C2' | C1' | H091 | 108.0° | 110.4° |
| C1' | C2' | H241 | 112.0° | 110.4° |
| C1' | C2' | H242 | 111.9° | 110.5° |
| C2' | C3' | O3' | 106.2° | 110.5° |
| C2' | C3' | C4' | 104.0° | 104.1° |
| C3' | C2' | H241 | 112.0° | 110.5° |
| C3' | C2' | H242 | 112.0° | 110.5° |
| C2' | C3' | H251 | 111.1° | 110.5° |
| C1' | N3 | C2 | 128.1° | 126.3° |
| N3 | C1' | O4' | 109.8° | 110.4° |
| N3 | C1' | H091 | 110.1° | 110.4° |
| N3 | C2 | N1 | 109.4° | 110.0° |
| N3 | C2 | H111 | 125.3° | 125.0° |
| N1 | C2 | H111 | 125.3° | 125.0° |
| C1' | O4' | C4' | 110.6° | 105.3° |
| O4' | C1' | H091 | 112.4° | 110.4° |
| O3' | C3' | C4' | 108.5° | 110.5° |
| O3' | C3' | H251 | 112.4° | 110.4° |
| C3' | O3' | H1 | 109.5° | 114.0° |
| C3' | C4' | O4' | 108.3° | 104.8° |
| C3' | C4' | C5' | 112.0° | 110.4° |
| C4' | C3' | H251 | 114.0° | 110.6° |
| C3' | C4' | H071 | 110.2° | 110.4° |
| O4' | C4' | C5' | 109.2° | 110.4° |
| O4' | C4' | H071 | 108.5° | 110.5° |
| C4' | C5' | O5' | 108.0° | 109.5° |
| C5' | C4' | H071 | 108.5° | 110.3° |
| C4' | C5' | H061 | 109.9° | 109.5° |
| C4' | C5' | H062 | 109.8° | 109.5° |
| C5' | O5' | P | 118.3° | 123.0° |
| O5' | C5' | H061 | 109.8° | 109.5° |
| O5' | C5' | H062 | 109.9° | 109.5° |
| O5' | P | OP1 | 111.4° | 109.5° |
| O5' | P | OP2 | 109.6° | 109.5° |
| O5' | P | OP3 | 103.7° | 109.5° |
| OP1 | P | OP2 | 110.0° | 109.5° |
| OP1 | P | OP3 | 109.8° | 109.5° |
| P | OP2 | H2 | 109.5° | 114.0° |
| OP2 | P | OP3 | 112.1° | 109.5° |
| H241 | C2' | H242 | 109.5° | 110.6° |
| H061 | C5' | H062 | 109.5° | 109.5° |
| P | OP3 | H5 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C5 | N4 | H211 | 180.0° | 179.9° |
| C5 | C6 | C7 | H201 | 180.0° | 179.9° |
| C6 | C5 | N4 | C3A | 1.2° | 0.1° |
| C5 | C6 | C7 | C9 | 179.3° | 180.0° |
| C5 | C6 | C7 | C7A | 0.6° | 0.1° |
| N4 | C5 | C6 | C7 | 0.6° | 0.1° |
| C5 | N4 | C3A | C7A | 1.7° | 0.1° |
| C5 | N4 | C3A | N3 | 178.6° | 180.0° |
| N4 | C5 | C6 | H201 | 179.4° | 180.0° |
| C6 | C7 | C9 | S8 | 1.7° | 130.2° |
| C6 | C7 | C9 | C7A | 178.7° | 179.9° |
| C6 | C7 | C9 | C10 | 176.9° | 50.0° |
| C6 | C7 | C7A | C3A | 1.1° | 0.1° |
| C6 | C7 | C7A | N1 | 178.0° | 180.0° |
| C7 | C6 | C5 | H211 | 179.4° | 180.0° |
| S8 | C12 | C11 | H181 | 180.0° | 180.0° |
| C12 | S8 | C9 | C7 | 179.0° | 179.9° |
| C12 | S8 | C9 | C10 | 0.2° | 0.3° |
| S8 | C12 | C11 | C10 | 0.0° | 0.0° |
| S8 | C12 | C11 | H171 | 180.0° | 179.9° |
| C9 | S8 | C12 | C11 | 0.1° | 0.2° |
| S8 | C9 | C7 | C10 | 178.6° | 179.8° |
| S8 | C9 | C7 | C7A | 179.7° | 49.9° |
| S8 | C9 | C10 | C11 | 0.2° | 0.4° |
| S8 | C9 | C10 | H161 | 179.8° | 179.9° |
| C9 | S8 | C12 | H181 | 179.9° | 179.8° |
| N4 | C3A | C7A | C7 | 1.7° | 0.0° |
| N4 | C3A | C7A | N3 | 177.5° | 179.9° |
| N4 | C3A | C7A | N1 | 177.7° | 180.0° |
| N4 | C3A | N3 | C1' | 1.7° | 0.1° |
| N4 | C3A | N3 | C2 | 178.2° | 179.8° |
| C3A | N4 | C5 | H211 | 178.8° | 180.0° |
| C12 | C11 | C10 | C9 | 0.1° | 0.3° |
| C12 | C11 | C10 | H171 | 180.0° | 179.9° |
| C12 | C11 | C10 | H161 | 179.9° | 180.0° |
| C9 | C7 | C7A | C3A | 179.8° | 180.0° |
| C7 | C9 | C10 | C11 | 179.0° | 179.8° |
| C9 | C7 | C7A | N1 | 0.7° | 0.0° |
| C7 | C9 | C10 | H161 | 1.0° | 0.1° |
| C9 | C7 | C6 | H201 | 0.7° | 0.1° |
| C7A | C7 | C9 | C10 | 1.8° | 129.9° |
| C7 | C7A | C3A | N1 | 179.4° | 180.0° |
| C7 | C7A | C3A | N3 | 179.2° | 180.0° |
| C7 | C7A | N1 | C2 | 180.0° | 179.8° |
| C7A | C7 | C6 | H201 | 179.4° | 180.0° |
| C9 | C10 | C11 | H161 | 180.0° | 179.6° |
| C9 | C10 | C11 | H171 | 179.9° | 179.8° |
| C7A | C3A | N3 | C1' | 178.9° | 180.0° |
| C7A | C3A | N3 | C2 | 1.0° | 0.2° |
| C3A | C7A | N1 | C2 | 0.7° | 0.2° |
| N3 | C3A | C7A | N1 | 0.2° | 0.0° |
| C3A | N3 | C1' | C2' | 63.0° | 88.2° |
| C3A | N3 | C1' | C2 | 179.9° | 179.7° |
| C3A | N3 | C2 | N1 | 1.5° | 0.4° |
| C3A | N3 | C1' | O4' | 179.8° | 156.4° |
| C3A | N3 | C1' | H091 | 55.9° | 34.1° |
| C3A | N3 | C2 | H111 | 178.5° | 180.0° |
| C10 | C11 | C12 | H181 | 180.0° | 180.0° |
| C7A | N1 | C2 | N3 | 1.4° | 0.3° |
| C7A | N1 | C2 | H111 | 178.6° | 179.9° |
| C1' | C2' | C3' | H241 | 118.3° | 118.6° |
| C1' | C2' | C3' | H242 | 118.3° | 118.6° |
| C2' | C1' | N3 | O4' | 116.8° | 115.4° |
| C2' | C1' | N3 | H091 | 119.0° | 122.3° |
| C2' | C1' | N3 | C2 | 117.1° | 92.1° |
| C2' | C1' | O4' | H091 | 118.1° | 118.8° |
| C1' | C2' | C3' | O3' | 147.1° | 118.6° |
| C1' | C2' | C3' | C4' | 32.7° | 0.0° |
| C2' | C1' | O4' | C4' | 7.6° | 40.5° |
| C1' | C2' | H241 | H242 | 124.7° | 122.6° |
| C1' | C2' | C3' | H251 | 90.4° | 118.8° |
| C3' | C2' | C1' | N3 | 94.6° | 142.8° |
| C3' | C2' | C1' | O4' | 24.3° | 24.0° |
| C2' | C3' | O3' | C4' | 111.3° | 114.7° |
| C2' | C3' | O3' | H251 | 121.7° | 122.6° |
| C2' | C3' | C4' | H251 | 121.1° | 118.7° |
| C2' | C3' | C4' | O4' | 30.5° | 24.0° |
| C2' | C3' | C4' | C5' | 151.1° | 142.8° |
| C3' | C2' | C1' | H091 | 145.2° | 94.8° |
| C3' | C2' | H241 | H242 | 124.8° | 122.8° |
| C2' | C3' | C4' | H071 | 88.0° | 95.0° |
| C2' | C3' | O3' | H1 | 180.0° | 61.4° |
| C1' | N3 | C2 | N1 | 178.4° | 179.9° |
| N3 | C1' | O4' | H091 | 122.9° | 122.3° |
| N3 | C1' | O4' | C4' | 111.5° | 159.4° |
| C1' | N3 | C2 | H111 | 1.7° | 0.3° |
| N3 | C1' | C2' | H241 | 147.1° | 98.5° |
| N3 | C1' | C2' | H242 | 23.7° | 24.2° |
| N3 | C2 | N1 | H111 | 180.0° | 179.6° |
| C2 | N3 | C1' | O4' | 0.3° | 23.3° |
| C2 | N3 | C1' | H091 | 123.9° | 145.6° |
| C1' | O4' | C4' | C3' | 15.0° | 40.5° |
| C1' | O4' | C4' | C5' | 137.3° | 159.3° |
| O4' | C1' | C2' | H241 | 94.0° | 142.6° |
| O4' | C1' | C2' | H242 | 142.6° | 94.7° |
| C1' | O4' | C4' | H071 | 104.6° | 78.3° |
| O3' | C3' | C4' | H251 | 126.1° | 122.7° |
| O3' | C3' | C4' | O4' | 143.3° | 142.6° |
| O3' | C3' | C4' | C5' | 96.1° | 98.5° |
| O3' | C3' | C2' | H241 | 28.8° | 0.1° |
| O3' | C3' | C2' | H242 | 94.6° | 122.7° |
| O3' | C3' | C4' | H071 | 24.8° | 23.6° |
| C3' | C4' | O4' | C5' | 122.3° | 118.8° |
| C3' | C4' | O4' | H071 | 119.6° | 118.9° |
| C3' | C4' | C5' | H071 | 121.9° | 122.2° |
| C3' | C4' | C5' | O5' | 155.4° | 175.0° |
| C4' | C3' | C2' | H241 | 85.7° | 118.6° |
| C4' | C3' | C2' | H242 | 150.9° | 118.6° |
| C3' | C4' | C5' | H061 | 84.8° | 55.0° |
| C3' | C4' | C5' | H062 | 35.7° | 65.0° |
| C4' | C3' | O3' | H1 | 68.6° | 176.1° |
| O4' | C4' | C5' | H071 | 118.1° | 122.4° |
| O4' | C4' | C5' | O5' | 35.4° | 69.6° |
| C4' | O4' | C1' | H091 | 125.7° | 78.3° |
| O4' | C4' | C3' | H251 | 90.6° | 94.7° |
| O4' | C4' | C5' | H061 | 155.2° | 170.4° |
| O4' | C4' | C5' | H062 | 84.4° | 50.4° |
| C4' | C5' | O5' | H061 | 119.8° | 120.0° |
| C4' | C5' | O5' | H062 | 119.8° | 120.0° |
| C4' | C5' | O5' | P | 171.3° | 180.0° |
| C5' | C4' | C3' | H251 | 30.0° | 24.1° |
| C4' | C5' | H061 | H062 | 120.7° | 120.0° |
| C5' | O5' | P | OP1 | 61.4° | 55.0° |
| C5' | O5' | P | OP2 | 176.5° | 175.0° |
| O5' | C5' | C4' | H071 | 82.7° | 52.8° |
| O5' | C5' | H061 | H062 | 120.7° | 120.0° |
| C5' | O5' | P | OP3 | 56.6° | 65.0° |
| O5' | P | OP1 | OP2 | 121.8° | 120.0° |
| O5' | P | OP1 | OP3 | 114.3° | 120.0° |
| O5' | P | OP2 | OP3 | 114.6° | 120.0° |
| P | O5' | C5' | H061 | 51.6° | 60.0° |
| P | O5' | C5' | H062 | 68.9° | 60.0° |
| O5' | P | OP2 | H2 | 122.9° | 180.0° |
| O5' | P | OP3 | H5 | 119.2° | 60.0° |
| OP1 | P | OP2 | OP3 | 122.5° | 120.0° |
| OP1 | P | OP2 | H2 | 0.0° | 60.0° |
| OP1 | P | OP3 | H5 | 0.0° | 180.0° |
| OP2 | P | OP3 | H5 | 122.6° | 59.9° |
| H091 | C1' | C2' | H241 | 26.9° | 23.8° |
| H091 | C1' | C2' | H242 | 96.5° | 146.5° |
| H161 | C10 | C11 | H171 | 0.1° | 0.2° |
| H171 | C11 | C12 | H181 | 0.0° | 0.1° |
| H241 | C2' | C3' | H251 | 151.3° | 122.6° |
| H242 | C2' | C3' | H251 | 27.9° | 0.2° |
| H251 | C3' | C4' | H071 | 150.9° | 146.3° |
| H251 | C3' | O3' | H1 | 58.4° | 61.1° |
| H071 | C4' | C5' | H061 | 37.1° | 67.2° |
| H071 | C4' | C5' | H062 | 157.5° | 172.8° |
| H211 | C5 | C6 | H201 | 0.6° | 0.1° |
| H2 | OP2 | P | OP3 | 122.5° | 60.0° |
