OOB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N5 | C11 | sing | 1.38Å | 1.34Å | |
| C11 | N4 | doub | 1.33Å | 1.35Å | Aromatic |
| C11 | C8 | sing | 1.41Å | 1.47Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.41Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.44Å | Aromatic |
| N4 | C10 | sing | 1.32Å | 1.33Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C8 | N2 | sing | 1.35Å | 1.40Å | Aromatic |
| C8 | C7 | doub | 1.41Å | 1.45Å | Aromatic |
| N2 | C9 | doub | 1.30Å | 1.37Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C12 | doub | 1.40Å | 1.40Å | Aromatic |
| C10 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| C7 | N3 | sing | 1.33Å | 1.42Å | Aromatic |
| C7 | N1 | sing | 1.37Å | 1.32Å | Aromatic |
| C12 | C17 | sing | 1.40Å | 1.41Å | Aromatic |
| C12 | C1 | sing | 1.48Å | 1.51Å | |
| C9 | N1 | sing | 1.36Å | 1.40Å | Aromatic |
| N1 | C6 | sing | 1.47Å | 1.47Å | |
| C1 | O8 | doub | 1.22Å | 1.26Å | |
| C1 | O1 | sing | 1.35Å | 1.45Å | |
| C6 | C5 | sing | 1.55Å | 1.53Å | |
| C6 | O7 | sing | 1.45Å | 1.38Å | |
| O1 | P1 | sing | 1.61Å | 1.66Å | |
| C5 | C4 | sing | 1.55Å | 1.54Å | |
| C5 | O6 | sing | 1.43Å | 1.46Å | |
| C4 | C3 | sing | 1.54Å | 1.54Å | |
| C4 | O5 | sing | 1.43Å | 1.46Å | |
| O7 | C3 | sing | 1.44Å | 1.44Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C2 | O4 | sing | 1.43Å | 1.44Å | |
| O4 | P1 | sing | 1.61Å | 1.59Å | |
| P1 | O3 | doub | 1.48Å | 1.54Å | |
| P1 | O2 | sing | 1.61Å | 1.42Å | |
| O2 | H1 | sing | 0.97Å | 0.95Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| O5 | H6 | sing | 0.97Å | 0.95Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| O6 | H8 | sing | 0.97Å | 0.95Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| N5 | H12 | sing | 0.97Å | 1.00Å | |
| N5 | H13 | sing | 0.97Å | 1.00Å | |
| C13 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C15 | H16 | sing | 1.08Å | 1.08Å | |
| C16 | H17 | sing | 1.08Å | 1.08Å | |
| C17 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N5 | C11 | N4 | 122.0° | 120.8° |
| N5 | C11 | C8 | 116.7° | 120.7° |
| C11 | N5 | H12 | 109.5° | 120.0° |
| C11 | N5 | H13 | 109.5° | 120.1° |
| N4 | C11 | C8 | 121.1° | 118.5° |
| C11 | N4 | C10 | 119.5° | 121.2° |
| C11 | C8 | N2 | 134.0° | 134.7° |
| C11 | C8 | C7 | 115.1° | 118.1° |
| C14 | C15 | C16 | 120.7° | 120.3° |
| C15 | C14 | C13 | 121.3° | 120.2° |
| C15 | C14 | H15 | 119.3° | 119.9° |
| C14 | C15 | H16 | 119.7° | 119.9° |
| C15 | C16 | C17 | 117.8° | 120.2° |
| C16 | C15 | H16 | 119.7° | 119.9° |
| C15 | C16 | H17 | 121.1° | 119.9° |
| N4 | C10 | N3 | 126.1° | 122.4° |
| N4 | C10 | H11 | 116.9° | 118.8° |
| C14 | C13 | C12 | 116.7° | 119.8° |
| C14 | C13 | H14 | 121.7° | 120.1° |
| C13 | C14 | H15 | 119.4° | 119.9° |
| N2 | C8 | C7 | 110.9° | 107.1° |
| C8 | N2 | C9 | 102.7° | 109.4° |
| C8 | C7 | N3 | 120.1° | 119.1° |
| C8 | C7 | N1 | 104.7° | 106.0° |
| N2 | C9 | N1 | 111.7° | 110.0° |
| N2 | C9 | H10 | 124.1° | 125.0° |
| C16 | C17 | C12 | 120.1° | 119.8° |
| C17 | C16 | H17 | 121.1° | 119.9° |
| C16 | C17 | H18 | 119.9° | 120.1° |
| C13 | C12 | C17 | 123.2° | 119.7° |
| C13 | C12 | C1 | 116.7° | 120.1° |
| C12 | C13 | H14 | 121.6° | 120.1° |
| C10 | N3 | C7 | 117.9° | 120.7° |
| N3 | C10 | H11 | 117.0° | 118.7° |
| N3 | C7 | N1 | 135.2° | 135.0° |
| C7 | N1 | C9 | 109.9° | 107.5° |
| C7 | N1 | C6 | 120.0° | 126.3° |
| C17 | C12 | C1 | 119.8° | 120.2° |
| C12 | C17 | H18 | 120.0° | 120.0° |
| C12 | C1 | O8 | 120.9° | 120.0° |
| C12 | C1 | O1 | 115.2° | 120.0° |
| C9 | N1 | C6 | 129.8° | 126.3° |
| N1 | C9 | H10 | 124.2° | 125.0° |
| N1 | C6 | C5 | 111.9° | 110.4° |
| N1 | C6 | O7 | 106.6° | 110.4° |
| N1 | C6 | H9 | 109.8° | 110.4° |
| O8 | C1 | O1 | 123.5° | 120.0° |
| C1 | O1 | P1 | 129.0° | 117.0° |
| C5 | C6 | O7 | 108.1° | 104.9° |
| C6 | C5 | C4 | 102.6° | 104.0° |
| C6 | C5 | O6 | 106.8° | 110.5° |
| C6 | C5 | H7 | 110.1° | 110.6° |
| C5 | C6 | H9 | 109.1° | 110.3° |
| C6 | O7 | C3 | 107.4° | 105.2° |
| O7 | C6 | H9 | 111.2° | 110.2° |
| O1 | P1 | O4 | 106.7° | 109.5° |
| O1 | P1 | O3 | 101.3° | 109.5° |
| O1 | P1 | O2 | 102.5° | 109.5° |
| C4 | C5 | O6 | 116.0° | 110.5° |
| C5 | C4 | C3 | 96.5° | 104.0° |
| C5 | C4 | O5 | 113.2° | 110.5° |
| C5 | C4 | H5 | 111.4° | 110.6° |
| C4 | C5 | H7 | 109.9° | 110.5° |
| O6 | C5 | H7 | 111.0° | 110.5° |
| C5 | O6 | H8 | 109.5° | 114.0° |
| C3 | C4 | O5 | 110.5° | 110.5° |
| C4 | C3 | O7 | 108.7° | 105.0° |
| C4 | C3 | C2 | 114.3° | 110.4° |
| C4 | C3 | H4 | 107.3° | 110.4° |
| C3 | C4 | H5 | 111.5° | 110.6° |
| O5 | C4 | H5 | 112.7° | 110.5° |
| C4 | O5 | H6 | 109.5° | 114.0° |
| O7 | C3 | C2 | 110.2° | 110.4° |
| O7 | C3 | H4 | 108.5° | 110.4° |
| C3 | C2 | O4 | 110.0° | 109.5° |
| C3 | C2 | H2 | 109.3° | 109.4° |
| C3 | C2 | H3 | 109.4° | 109.4° |
| C2 | C3 | H4 | 107.6° | 110.3° |
| C2 | O4 | P1 | 120.7° | 123.0° |
| O4 | C2 | H2 | 109.3° | 109.5° |
| O4 | C2 | H3 | 109.4° | 109.5° |
| O4 | P1 | O3 | 104.5° | 109.5° |
| O4 | P1 | O2 | 112.8° | 109.4° |
| O3 | P1 | O2 | 126.9° | 109.5° |
| P1 | O2 | H1 | 109.5° | 114.0° |
| H2 | C2 | H3 | 109.5° | 109.5° |
| H12 | N5 | H13 | 109.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N5 | C11 | N4 | C8 | 174.7° | 179.5° |
| N5 | C11 | N4 | C10 | 177.9° | 180.0° |
| N5 | C11 | C8 | N2 | 5.9° | 0.4° |
| N5 | C11 | C8 | C7 | 176.6° | 180.0° |
| C11 | N5 | H12 | H13 | 120.0° | 179.9° |
| N4 | C11 | C8 | N2 | 179.1° | 179.9° |
| N4 | C11 | C8 | C7 | 1.6° | 0.5° |
| C11 | N4 | C10 | N3 | 5.0° | 0.3° |
| C11 | N4 | C10 | H11 | 175.0° | 179.8° |
| N4 | C11 | N5 | H12 | 0.0° | 0.1° |
| N4 | C11 | N5 | H13 | 120.0° | 180.0° |
| C8 | C11 | N4 | C10 | 3.2° | 0.5° |
| C11 | C8 | N2 | C7 | 177.6° | 179.6° |
| C11 | C8 | N2 | C9 | 179.3° | 179.9° |
| C11 | C8 | C7 | N3 | 1.4° | 0.3° |
| C11 | C8 | C7 | N1 | 178.8° | 179.7° |
| C8 | C11 | N5 | H12 | 174.9° | 179.6° |
| C8 | C11 | N5 | H13 | 54.9° | 0.5° |
| C14 | C15 | C16 | H16 | 180.0° | 180.0° |
| C15 | C14 | C13 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 2.4° | 0.1° |
| C15 | C14 | C13 | C12 | 5.6° | 0.0° |
| C15 | C14 | C13 | H14 | 174.4° | 180.0° |
| C14 | C15 | C16 | H17 | 177.7° | 180.0° |
| C16 | C15 | C14 | C13 | 4.7° | 0.1° |
| C15 | C16 | C17 | H17 | 180.0° | 179.9° |
| C15 | C16 | C17 | C12 | 1.3° | 0.1° |
| C16 | C15 | C14 | H15 | 175.3° | 179.9° |
| C15 | C16 | C17 | H18 | 178.7° | 179.7° |
| N4 | C10 | N3 | H11 | 180.0° | 179.9° |
| N4 | C10 | N3 | C7 | 4.7° | 0.1° |
| C14 | C13 | C12 | H14 | 180.0° | 180.0° |
| C14 | C13 | C12 | C17 | 4.7° | 0.0° |
| C14 | C13 | C12 | C1 | 178.9° | 179.7° |
| C13 | C14 | C15 | H16 | 175.3° | 180.0° |
| N2 | C8 | C7 | N3 | 179.5° | 180.0° |
| N2 | C8 | C7 | N1 | 0.8° | 0.0° |
| C8 | N2 | C9 | N1 | 4.3° | 0.5° |
| C8 | N2 | C9 | H10 | 175.7° | 180.0° |
| C7 | C8 | N2 | C9 | 3.1° | 0.3° |
| C8 | C7 | N3 | C10 | 2.8° | 0.1° |
| C8 | C7 | N3 | N1 | 179.6° | 180.0° |
| C8 | C7 | N1 | C9 | 1.9° | 0.2° |
| C8 | C7 | N1 | C6 | 176.3° | 179.9° |
| N2 | C9 | N1 | C7 | 4.2° | 0.4° |
| N2 | C9 | N1 | H10 | 180.0° | 179.6° |
| N2 | C9 | N1 | C6 | 177.8° | 179.9° |
| C16 | C17 | C12 | C13 | 2.6° | 0.0° |
| C16 | C17 | C12 | H18 | 180.0° | 179.7° |
| C16 | C17 | C12 | C1 | 176.7° | 179.7° |
| C17 | C16 | C15 | H16 | 177.6° | 180.0° |
| C13 | C12 | C17 | C1 | 174.0° | 179.8° |
| C13 | C12 | C1 | O8 | 6.3° | 179.7° |
| C13 | C12 | C1 | O1 | 167.0° | 0.5° |
| C12 | C13 | C14 | H15 | 174.4° | 180.0° |
| C13 | C12 | C17 | H18 | 177.4° | 179.7° |
| C10 | N3 | C7 | N1 | 177.6° | 179.9° |
| N3 | C7 | N1 | C9 | 177.7° | 179.8° |
| N3 | C7 | N1 | C6 | 3.3° | 0.1° |
| C7 | N3 | C10 | H11 | 175.3° | 180.0° |
| C7 | N1 | C9 | C6 | 173.7° | 179.7° |
| C7 | N1 | C6 | C5 | 73.2° | 85.0° |
| C7 | N1 | C6 | O7 | 168.7° | 159.5° |
| C7 | N1 | C6 | H9 | 48.1° | 37.3° |
| C7 | N1 | C9 | H10 | 175.8° | 180.0° |
| C17 | C12 | C1 | O8 | 168.2° | 0.0° |
| C17 | C12 | C1 | O1 | 18.6° | 179.8° |
| C17 | C12 | C13 | H14 | 175.4° | 180.0° |
| C12 | C17 | C16 | H17 | 178.7° | 180.0° |
| C12 | C1 | O8 | O1 | 172.7° | 179.8° |
| C12 | C1 | O1 | P1 | 172.4° | 179.7° |
| C1 | C12 | C13 | H14 | 1.1° | 0.3° |
| C1 | C12 | C17 | H18 | 3.3° | 0.0° |
| C9 | N1 | C6 | C5 | 113.6° | 95.4° |
| C9 | N1 | C6 | O7 | 4.4° | 20.2° |
| C9 | N1 | C6 | H9 | 125.1° | 142.4° |
| N1 | C6 | C5 | O7 | 117.1° | 119.0° |
| N1 | C6 | C5 | H9 | 121.7° | 122.3° |
| N1 | C6 | O7 | H9 | 119.7° | 122.3° |
| N1 | C6 | C5 | C4 | 86.5° | 142.8° |
| N1 | C6 | C5 | O6 | 151.1° | 98.5° |
| N1 | C6 | O7 | C3 | 113.1° | 159.2° |
| N1 | C6 | C5 | H7 | 30.5° | 24.2° |
| C6 | N1 | C9 | H10 | 2.1° | 0.3° |
| O8 | C1 | O1 | P1 | 0.7° | 0.1° |
| C1 | O1 | P1 | O4 | 44.2° | 175.1° |
| C1 | O1 | P1 | O3 | 64.8° | 55.0° |
| C1 | O1 | P1 | O2 | 163.0° | 65.0° |
| C5 | C6 | O7 | H9 | 119.8° | 118.8° |
| C6 | C5 | C4 | O6 | 116.0° | 118.7° |
| C6 | C5 | C4 | H7 | 117.1° | 118.7° |
| C6 | C5 | O6 | H7 | 120.0° | 122.7° |
| C6 | C5 | C4 | C3 | 38.2° | 0.0° |
| C6 | C5 | C4 | O5 | 153.8° | 118.7° |
| C5 | C6 | O7 | C3 | 7.4° | 40.3° |
| C6 | C5 | C4 | H5 | 78.0° | 118.7° |
| C6 | C5 | O6 | H8 | 180.0° | 176.1° |
| O7 | C6 | C5 | C4 | 30.7° | 23.9° |
| O7 | C6 | C5 | O6 | 91.8° | 142.5° |
| C6 | O7 | C3 | C4 | 19.3° | 40.4° |
| C6 | O7 | C3 | C2 | 145.3° | 159.3° |
| C6 | O7 | C3 | H4 | 97.0° | 78.6° |
| O7 | C6 | C5 | H7 | 147.6° | 94.8° |
| O1 | P1 | O4 | C2 | 53.7° | 175.0° |
| O1 | P1 | O4 | O3 | 106.8° | 120.0° |
| O1 | P1 | O4 | O2 | 111.8° | 120.0° |
| O1 | P1 | O3 | O2 | 115.2° | 120.0° |
| O1 | P1 | O2 | H1 | 114.7° | 60.0° |
| C4 | C5 | O6 | H7 | 126.4° | 122.6° |
| C5 | C4 | C3 | O5 | 117.8° | 118.6° |
| C5 | C4 | C3 | H5 | 116.1° | 118.8° |
| C5 | C4 | O5 | H5 | 127.6° | 122.7° |
| C5 | C4 | C3 | O7 | 36.3° | 23.9° |
| C5 | C4 | C3 | C2 | 159.8° | 142.9° |
| C5 | C4 | C3 | H4 | 80.9° | 95.0° |
| C5 | C4 | O5 | H6 | 180.0° | 65.4° |
| C4 | C5 | O6 | H8 | 66.5° | 61.4° |
| C4 | C5 | C6 | H9 | 151.8° | 94.9° |
| O6 | C5 | C4 | C3 | 77.8° | 118.6° |
| O6 | C5 | C4 | O5 | 37.8° | 0.0° |
| O6 | C5 | C4 | H5 | 166.0° | 122.6° |
| O6 | C5 | C6 | H9 | 29.3° | 23.8° |
| C3 | C4 | O5 | H5 | 125.5° | 122.7° |
| C4 | C3 | O7 | C2 | 126.0° | 118.9° |
| C4 | C3 | O7 | H4 | 116.4° | 118.9° |
| C4 | C3 | C2 | H4 | 119.1° | 122.2° |
| C4 | C3 | C2 | O4 | 179.5° | 176.5° |
| C4 | C3 | C2 | H2 | 60.4° | 63.5° |
| C4 | C3 | C2 | H3 | 59.4° | 56.5° |
| C3 | C4 | O5 | H6 | 73.0° | 180.0° |
| C3 | C4 | C5 | H7 | 155.2° | 118.7° |
| O5 | C4 | C3 | O7 | 154.0° | 142.5° |
| O5 | C4 | C3 | C2 | 82.4° | 98.5° |
| O5 | C4 | C3 | H4 | 36.8° | 23.6° |
| O5 | C4 | C5 | H7 | 89.2° | 122.6° |
| O7 | C3 | C2 | H4 | 118.2° | 122.2° |
| O7 | C3 | C2 | O4 | 56.8° | 67.9° |
| O7 | C3 | C2 | H2 | 176.8° | 52.1° |
| O7 | C3 | C2 | H3 | 63.4° | 172.0° |
| O7 | C3 | C4 | H5 | 79.9° | 94.8° |
| C3 | O7 | C6 | H9 | 127.2° | 78.5° |
| C3 | C2 | O4 | H2 | 120.1° | 120.0° |
| C3 | C2 | O4 | H3 | 120.1° | 120.0° |
| C3 | C2 | O4 | P1 | 177.6° | 180.0° |
| C3 | C2 | H2 | H3 | 119.8° | 119.9° |
| C2 | C3 | C4 | H5 | 43.7° | 24.1° |
| C2 | O4 | P1 | O3 | 160.5° | 54.9° |
| C2 | O4 | P1 | O2 | 58.1° | 65.0° |
| O4 | C2 | H2 | H3 | 119.8° | 120.1° |
| O4 | C2 | C3 | H4 | 61.4° | 54.3° |
| O4 | P1 | O3 | O2 | 134.0° | 120.0° |
| O4 | P1 | O2 | H1 | 130.9° | 60.0° |
| P1 | O4 | C2 | H2 | 62.3° | 60.1° |
| P1 | O4 | C2 | H3 | 57.5° | 60.0° |
| O3 | P1 | O2 | H1 | 0.0° | 180.0° |
| H2 | C2 | C3 | H4 | 58.6° | 174.3° |
| H3 | C2 | C3 | H4 | 178.5° | 65.7° |
| H4 | C3 | C4 | H5 | 163.0° | 146.2° |
| H5 | C4 | O5 | H6 | 52.4° | 57.4° |
| H5 | C4 | C5 | H7 | 39.0° | 0.0° |
| H7 | C5 | O6 | H8 | 59.9° | 61.2° |
| H7 | C5 | C6 | H9 | 91.3° | 146.5° |
| H14 | C13 | C14 | H15 | 5.6° | 0.1° |
| H15 | C14 | C15 | H16 | 4.7° | 0.0° |
| H16 | C15 | C16 | H17 | 2.4° | 0.1° |
| H17 | C16 | C17 | H18 | 1.3° | 0.3° |
