91T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.48Å | 1.42Å | |
| N | O | doub | 1.22Å | 1.23Å | |
| N | O1 | sing | 1.22Å | 1.24Å | |
| C | C1 | doub | 1.35Å | 1.36Å | Aromatic |
| C | N1 | sing | 1.36Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.42Å | 1.42Å | Aromatic |
| C10 | C11 | sing | 1.55Å | 1.52Å | |
| C10 | C9 | sing | 1.55Å | 1.52Å | |
| C11 | C12 | sing | 1.54Å | 1.52Å | |
| C11 | O4 | sing | 1.43Å | 1.43Å | |
| C12 | C13 | sing | 1.53Å | 1.51Å | |
| C12 | O15 | sing | 1.44Å | 1.44Å | |
| C13 | O5 | sing | 1.43Å | 1.44Å | |
| C2 | C3 | sing | 1.43Å | 1.43Å | |
| C2 | C8 | doub | 1.36Å | 1.33Å | Aromatic |
| C3 | C4 | trip | 1.17Å | 1.20Å | |
| C4 | C5 | sing | 1.47Å | 1.46Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C6 | C7 | sing | 1.53Å | 1.51Å | |
| C6 | O2 | sing | 1.43Å | 1.43Å | |
| C7 | O3 | sing | 1.43Å | 1.42Å | |
| C8 | N1 | sing | 1.36Å | 1.38Å | Aromatic |
| C9 | N1 | sing | 1.47Å | 1.48Å | |
| C9 | O15 | sing | 1.44Å | 1.43Å | |
| O10 | P1 | sing | 1.61Å | 1.50Å | |
| O11 | P1 | sing | 1.61Å | 1.59Å | |
| O11 | P2 | sing | 1.61Å | 1.60Å | |
| O12 | P2 | sing | 1.61Å | 1.48Å | |
| O13 | P2 | doub | 1.48Å | 1.53Å | |
| O14 | P2 | sing | 1.61Å | 1.53Å | |
| O5 | P | sing | 1.61Å | 1.57Å | |
| O6 | P | sing | 1.61Å | 1.48Å | |
| O7 | P | doub | 1.48Å | 1.56Å | |
| O8 | P | sing | 1.61Å | 1.59Å | |
| O8 | P1 | sing | 1.61Å | 1.59Å | |
| O9 | P1 | doub | 1.48Å | 1.46Å | |
| C1 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H1 | sing | 1.09Å | 1.10Å | |
| O12 | H21 | sing | 0.97Å | 0.95Å | |
| O14 | H20 | sing | 0.97Å | 0.95Å | |
| O2 | H7 | sing | 0.97Å | 0.95Å | |
| O3 | H10 | sing | 0.97Å | 0.95Å | |
| O4 | H14 | sing | 0.97Å | 0.95Å | |
| O6 | H22 | sing | 0.97Å | 0.95Å | |
| O10 | H24 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N | O | 118.2° | 120.0° |
| C | N | O1 | 118.0° | 120.0° |
| N | C | C1 | 127.3° | 125.7° |
| N | C | N1 | 124.8° | 125.7° |
| O | N | O1 | 123.8° | 120.0° |
| C1 | C | N1 | 107.8° | 108.6° |
| C | C1 | C2 | 107.9° | 107.3° |
| C | C1 | H4 | 126.1° | 126.4° |
| C | N1 | C8 | 107.2° | 109.0° |
| C | N1 | C9 | 127.5° | 125.5° |
| C1 | C2 | C3 | 127.5° | 126.5° |
| C1 | C2 | C8 | 106.9° | 107.0° |
| C2 | C1 | H4 | 126.0° | 126.3° |
| C11 | C10 | C9 | 102.9° | 102.1° |
| C10 | C11 | C12 | 101.3° | 104.2° |
| C10 | C11 | O4 | 111.5° | 110.5° |
| C11 | C10 | H13 | 111.1° | 110.9° |
| C11 | C10 | H12 | 111.1° | 110.9° |
| C10 | C11 | H2 | 110.8° | 110.5° |
| C10 | C9 | N1 | 112.9° | 110.6° |
| C10 | C9 | O15 | 107.0° | 103.5° |
| C9 | C10 | H13 | 111.1° | 110.9° |
| C9 | C10 | H12 | 111.1° | 110.9° |
| C10 | C9 | H1 | 108.9° | 110.7° |
| C12 | C11 | O4 | 109.7° | 110.5° |
| C11 | C12 | C13 | 115.8° | 109.9° |
| C11 | C12 | O15 | 104.3° | 107.3° |
| C12 | C11 | H2 | 110.8° | 110.5° |
| C11 | C12 | H3 | 108.2° | 109.9° |
| O4 | C11 | H2 | 112.2° | 110.6° |
| C11 | O4 | H14 | 109.5° | 114.0° |
| C13 | C12 | O15 | 110.7° | 109.9° |
| C12 | C13 | O5 | 108.9° | 109.5° |
| C13 | C12 | H3 | 108.3° | 109.8° |
| C12 | C13 | H15 | 109.6° | 109.4° |
| C12 | C13 | H16 | 109.6° | 109.5° |
| C12 | O15 | C9 | 109.5° | 107.0° |
| O15 | C12 | H3 | 109.2° | 110.0° |
| C13 | O5 | P | 129.4° | 123.0° |
| O5 | C13 | H15 | 109.6° | 109.5° |
| O5 | C13 | H16 | 109.6° | 109.5° |
| C3 | C2 | C8 | 125.5° | 126.5° |
| C2 | C3 | C4 | 175.9° | 180.0° |
| C2 | C8 | N1 | 110.2° | 108.0° |
| C2 | C8 | H11 | 124.9° | 126.0° |
| C3 | C4 | C5 | 170.4° | 179.9° |
| C4 | C5 | C6 | 114.4° | 109.5° |
| C4 | C5 | H5 | 108.2° | 109.5° |
| C4 | C5 | H6 | 108.2° | 109.4° |
| C5 | C6 | C7 | 110.9° | 109.5° |
| C5 | C6 | O2 | 108.6° | 109.5° |
| C6 | C5 | H5 | 108.2° | 109.5° |
| C6 | C5 | H6 | 108.2° | 109.5° |
| C5 | C6 | H | 108.7° | 109.5° |
| C7 | C6 | O2 | 109.6° | 109.5° |
| C6 | C7 | O3 | 113.9° | 109.5° |
| C7 | C6 | H | 108.9° | 109.4° |
| C6 | C7 | H8 | 108.3° | 109.5° |
| C6 | C7 | H9 | 108.4° | 109.5° |
| O2 | C6 | H | 110.0° | 109.4° |
| C6 | O2 | H7 | 109.5° | 114.0° |
| O3 | C7 | H8 | 108.3° | 109.4° |
| O3 | C7 | H9 | 108.4° | 109.4° |
| C7 | O3 | H10 | 109.5° | 114.0° |
| C8 | N1 | C9 | 125.2° | 125.5° |
| N1 | C8 | H11 | 124.9° | 126.0° |
| N1 | C9 | O15 | 108.2° | 110.6° |
| N1 | C9 | H1 | 109.6° | 110.5° |
| O15 | C9 | H1 | 110.3° | 110.7° |
| O10 | P1 | O11 | 107.1° | 109.5° |
| O10 | P1 | O8 | 107.2° | 109.5° |
| O10 | P1 | O9 | 113.9° | 109.5° |
| P1 | O10 | H24 | 109.5° | 114.0° |
| P1 | O11 | P2 | 134.0° | 134.0° |
| O11 | P1 | O8 | 102.1° | 109.5° |
| O11 | P1 | O9 | 114.2° | 109.5° |
| O11 | P2 | O12 | 111.4° | 109.5° |
| O11 | P2 | O13 | 108.0° | 109.5° |
| O11 | P2 | O14 | 105.2° | 109.5° |
| O12 | P2 | O13 | 110.6° | 109.5° |
| O12 | P2 | O14 | 114.3° | 109.4° |
| P2 | O12 | H21 | 109.5° | 114.0° |
| O13 | P2 | O14 | 106.9° | 109.4° |
| P2 | O14 | H20 | 109.5° | 114.0° |
| O5 | P | O6 | 113.7° | 109.5° |
| O5 | P | O7 | 106.9° | 109.4° |
| O5 | P | O8 | 102.5° | 109.5° |
| O6 | P | O7 | 112.4° | 109.5° |
| O6 | P | O8 | 112.8° | 109.5° |
| P | O6 | H22 | 109.5° | 114.0° |
| O7 | P | O8 | 107.8° | 109.5° |
| P | O8 | P1 | 131.2° | 134.0° |
| O8 | P1 | O9 | 111.5° | 109.4° |
| H13 | C10 | H12 | 109.5° | 110.8° |
| H15 | C13 | H16 | 109.5° | 109.5° |
| H5 | C5 | H6 | 109.5° | 109.4° |
| H8 | C7 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | O | O1 | 179.6° | 179.7° |
| N | C | C1 | N1 | 176.8° | 179.7° |
| N | C | C1 | C2 | 176.5° | 180.0° |
| N | C | N1 | C8 | 177.2° | 179.9° |
| N | C | N1 | C9 | 1.7° | 0.0° |
| N | C | C1 | H4 | 3.5° | 0.1° |
| O | N | C | C1 | 174.1° | 0.1° |
| O | N | C | N1 | 2.2° | 179.7° |
| O1 | N | C | C1 | 6.3° | 179.7° |
| O1 | N | C | N1 | 177.4° | 0.6° |
| C | C1 | C2 | H4 | 180.0° | 179.9° |
| C | C1 | C2 | C3 | 175.1° | 180.0° |
| C | C1 | C2 | C8 | 0.8° | 0.0° |
| C1 | C | N1 | C8 | 0.3° | 0.4° |
| C1 | C | N1 | C9 | 175.3° | 179.8° |
| N1 | C | C1 | C2 | 0.3° | 0.3° |
| C | N1 | C9 | C10 | 86.9° | 85.0° |
| C | N1 | C8 | C2 | 0.8° | 0.4° |
| C | N1 | C8 | C9 | 175.7° | 179.8° |
| C | N1 | C9 | O15 | 155.0° | 161.0° |
| N1 | C | C1 | H4 | 179.7° | 179.8° |
| C | N1 | C8 | H11 | 179.2° | 179.8° |
| C | N1 | C9 | H1 | 34.7° | 37.9° |
| C1 | C2 | C3 | C8 | 175.3° | 179.9° |
| C1 | C2 | C3 | C4 | 129.5° | 18.7° |
| C1 | C2 | C8 | N1 | 1.0° | 0.2° |
| C1 | C2 | C8 | H11 | 179.0° | 180.0° |
| C11 | C10 | C9 | H13 | 118.9° | 118.2° |
| C11 | C10 | C9 | H12 | 118.9° | 118.2° |
| C10 | C11 | C12 | O4 | 118.0° | 118.7° |
| C10 | C11 | C12 | H2 | 117.6° | 118.6° |
| C10 | C11 | O4 | H2 | 125.0° | 122.6° |
| C10 | C11 | C12 | C13 | 159.7° | 121.5° |
| C10 | C11 | C12 | O15 | 37.7° | 2.0° |
| C11 | C10 | C9 | N1 | 97.8° | 155.5° |
| C11 | C10 | C9 | O15 | 21.1° | 37.0° |
| C11 | C10 | H13 | H12 | 123.0° | 123.6° |
| C10 | C11 | C12 | H3 | 78.5° | 117.6° |
| C11 | C10 | C9 | H1 | 140.2° | 81.6° |
| C10 | C11 | O4 | H14 | 180.0° | 61.5° |
| C9 | C10 | C11 | C12 | 35.2° | 20.9° |
| C9 | C10 | C11 | O4 | 151.9° | 97.8° |
| C10 | C9 | O15 | C12 | 2.9° | 40.1° |
| C10 | C9 | N1 | C8 | 87.9° | 94.8° |
| C10 | C9 | N1 | O15 | 118.1° | 114.0° |
| C10 | C9 | N1 | H1 | 121.6° | 122.9° |
| C10 | C9 | O15 | H1 | 118.3° | 118.6° |
| C9 | C10 | H13 | H12 | 123.1° | 123.7° |
| C9 | C10 | C11 | H2 | 82.4° | 139.6° |
| C12 | C11 | O4 | H2 | 123.6° | 122.6° |
| C11 | C12 | C13 | O15 | 118.5° | 117.8° |
| C11 | C12 | C13 | H3 | 121.7° | 121.0° |
| C11 | C12 | O15 | H3 | 115.5° | 119.5° |
| C11 | C12 | C13 | O5 | 59.6° | 175.0° |
| C11 | C12 | O15 | C9 | 25.8° | 26.5° |
| C12 | C11 | C10 | H13 | 154.2° | 97.3° |
| C12 | C11 | C10 | H12 | 83.7° | 139.1° |
| C11 | C12 | C13 | H15 | 179.4° | 55.0° |
| C11 | C12 | C13 | H16 | 60.4° | 65.0° |
| C12 | C11 | O4 | H14 | 68.6° | 176.2° |
| O4 | C11 | C12 | C13 | 82.3° | 119.9° |
| O4 | C11 | C12 | O15 | 155.7° | 120.7° |
| O4 | C11 | C10 | H13 | 89.2° | 144.0° |
| O4 | C11 | C10 | H12 | 32.9° | 20.4° |
| O4 | C11 | C12 | H3 | 39.5° | 1.1° |
| C13 | C12 | O15 | H3 | 119.2° | 121.1° |
| C12 | C13 | O5 | H15 | 119.9° | 120.0° |
| C12 | C13 | O5 | H16 | 119.9° | 120.0° |
| C13 | C12 | O15 | C9 | 151.1° | 146.0° |
| C12 | C13 | O5 | P | 127.4° | 180.0° |
| C13 | C12 | C11 | H2 | 42.1° | 2.8° |
| C12 | C13 | H15 | H16 | 120.3° | 120.0° |
| O15 | C12 | C13 | O5 | 58.9° | 67.2° |
| C12 | O15 | C9 | N1 | 124.7° | 158.6° |
| O15 | C12 | C11 | H2 | 79.9° | 116.6° |
| O15 | C12 | C13 | H15 | 60.9° | 172.8° |
| O15 | C12 | C13 | H16 | 178.9° | 52.9° |
| C12 | O15 | C9 | H1 | 115.4° | 78.5° |
| C13 | O5 | P | O6 | 166.6° | 65.0° |
| C13 | O5 | P | O7 | 41.9° | 55.0° |
| C13 | O5 | P | O8 | 71.3° | 175.0° |
| O5 | C13 | C12 | H3 | 178.7° | 54.0° |
| O5 | C13 | H15 | H16 | 120.3° | 120.0° |
| C2 | C3 | C4 | C5 | 16.5° | 156.6° |
| C3 | C2 | C8 | N1 | 175.1° | 179.7° |
| C3 | C2 | C1 | H4 | 4.9° | 0.1° |
| C3 | C2 | C8 | H11 | 4.9° | 0.1° |
| C8 | C2 | C3 | C4 | 45.7° | 161.2° |
| C2 | C8 | N1 | H11 | 180.0° | 179.8° |
| C2 | C8 | N1 | C9 | 174.9° | 179.8° |
| C8 | C2 | C1 | H4 | 179.2° | 180.0° |
| C3 | C4 | C5 | C6 | 172.1° | 42.1° |
| C3 | C4 | C5 | H5 | 51.4° | 77.9° |
| C3 | C4 | C5 | H6 | 67.2° | 162.2° |
| C4 | C5 | C6 | H5 | 120.7° | 120.0° |
| C4 | C5 | C6 | H6 | 120.7° | 120.0° |
| C4 | C5 | C6 | C7 | 123.3° | 175.0° |
| C4 | C5 | C6 | O2 | 2.7° | 65.0° |
| C4 | C5 | H5 | H6 | 117.8° | 119.9° |
| C4 | C5 | C6 | H | 117.0° | 55.0° |
| C5 | C6 | C7 | O2 | 120.0° | 120.0° |
| C5 | C6 | C7 | H | 119.6° | 120.0° |
| C5 | C6 | O2 | H | 118.9° | 120.0° |
| C5 | C6 | C7 | O3 | 50.0° | 175.0° |
| C6 | C5 | H5 | H6 | 117.7° | 120.0° |
| C5 | C6 | C7 | H8 | 170.6° | 65.1° |
| C5 | C6 | C7 | H9 | 70.7° | 55.0° |
| C5 | C6 | O2 | H7 | 180.0° | 60.0° |
| C7 | C6 | O2 | H | 119.7° | 120.0° |
| C6 | C7 | O3 | H8 | 120.6° | 120.0° |
| C6 | C7 | O3 | H9 | 120.7° | 120.0° |
| C7 | C6 | C5 | H5 | 2.5° | 65.0° |
| C7 | C6 | C5 | H6 | 116.0° | 55.0° |
| C6 | C7 | H8 | H9 | 118.0° | 120.1° |
| C7 | C6 | O2 | H7 | 58.7° | 60.0° |
| C6 | C7 | O3 | H10 | 180.0° | 179.9° |
| O2 | C6 | C7 | O3 | 169.9° | 65.0° |
| O2 | C6 | C5 | H5 | 118.0° | 55.0° |
| O2 | C6 | C5 | H6 | 123.5° | 175.0° |
| O2 | C6 | C7 | H8 | 69.5° | 55.0° |
| O2 | C6 | C7 | H9 | 49.3° | 175.1° |
| O3 | C7 | C6 | H | 69.7° | 55.0° |
| O3 | C7 | H8 | H9 | 118.0° | 119.9° |
| C8 | N1 | C9 | O15 | 30.2° | 19.2° |
| C8 | N1 | C9 | H1 | 150.5° | 142.3° |
| N1 | C9 | O15 | H1 | 119.8° | 122.9° |
| N1 | C9 | C10 | H13 | 21.1° | 37.3° |
| N1 | C9 | C10 | H12 | 143.3° | 86.3° |
| C9 | N1 | C8 | H11 | 5.1° | 0.0° |
| O15 | C9 | C10 | H13 | 140.0° | 81.2° |
| O15 | C9 | C10 | H12 | 97.9° | 155.2° |
| C9 | O15 | C12 | H3 | 89.7° | 93.0° |
| O10 | P1 | O11 | O8 | 112.5° | 120.0° |
| O10 | P1 | O11 | O9 | 127.1° | 120.0° |
| O10 | P1 | O11 | P2 | 162.0° | 75.0° |
| O10 | P1 | O8 | P | 146.8° | 80.0° |
| O10 | P1 | O8 | O9 | 125.3° | 120.0° |
| P1 | O11 | P2 | O12 | 0.7° | 75.0° |
| P1 | O11 | P2 | O13 | 122.3° | 45.0° |
| P1 | O11 | P2 | O14 | 123.7° | 165.0° |
| O11 | P1 | O8 | P | 100.8° | 160.0° |
| O11 | P1 | O8 | O9 | 122.3° | 120.0° |
| O11 | P1 | O10 | H24 | 127.3° | 60.0° |
| O11 | P2 | O12 | O13 | 120.2° | 120.0° |
| O11 | P2 | O12 | O14 | 119.0° | 120.0° |
| O11 | P2 | O13 | O14 | 112.7° | 120.0° |
| P2 | O11 | P1 | O8 | 85.5° | 165.0° |
| P2 | O11 | P1 | O9 | 34.9° | 45.0° |
| O11 | P2 | O12 | H21 | 120.2° | 59.9° |
| O11 | P2 | O14 | H20 | 114.7° | 180.0° |
| O12 | P2 | O13 | O14 | 125.1° | 119.9° |
| O12 | P2 | O14 | H20 | 122.8° | 59.9° |
| O13 | P2 | O12 | H21 | 0.0° | 180.0° |
| O13 | P2 | O14 | H20 | 0.0° | 60.0° |
| O14 | P2 | O12 | H21 | 120.8° | 60.1° |
| O5 | P | O6 | O7 | 121.7° | 120.0° |
| O5 | P | O6 | O8 | 116.2° | 120.0° |
| O5 | P | O7 | O8 | 109.6° | 120.0° |
| O5 | P | O8 | P1 | 93.6° | 160.0° |
| P | O5 | C13 | H15 | 112.8° | 60.0° |
| P | O5 | C13 | H16 | 7.5° | 60.0° |
| O5 | P | O6 | H22 | 121.6° | 60.0° |
| O6 | P | O7 | O8 | 124.9° | 120.0° |
| O6 | P | O8 | P1 | 143.8° | 80.0° |
| O7 | P | O8 | P1 | 19.0° | 40.0° |
| O7 | P | O6 | H22 | 0.0° | 180.0° |
| P | O8 | P1 | O9 | 21.5° | 40.0° |
| O8 | P | O6 | H22 | 122.2° | 59.9° |
| O8 | P1 | O10 | H24 | 123.8° | 60.0° |
| O9 | P1 | O10 | H24 | 0.0° | 180.0° |
| H13 | C10 | C11 | H2 | 36.6° | 21.3° |
| H13 | C10 | C9 | H1 | 100.8° | 160.2° |
| H12 | C10 | C11 | H2 | 158.7° | 102.3° |
| H12 | C10 | C9 | H1 | 21.3° | 36.6° |
| H2 | C11 | C12 | H3 | 163.9° | 123.8° |
| H2 | C11 | O4 | H14 | 55.0° | 61.1° |
| H3 | C12 | C13 | H15 | 58.8° | 66.0° |
| H3 | C12 | C13 | H16 | 61.4° | 174.0° |
| H5 | C5 | C6 | H | 122.3° | 175.0° |
| H6 | C5 | C6 | H | 3.7° | 65.0° |
| H | C6 | C7 | H8 | 51.0° | 174.9° |
| H | C6 | C7 | H9 | 169.7° | 65.0° |
| H | C6 | O2 | H7 | 61.1° | 180.0° |
| H8 | C7 | O3 | H10 | 59.4° | 59.9° |
| H9 | C7 | O3 | H10 | 59.3° | 60.0° |
