R1O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C7 | sing | 1.51Å | 1.50Å | |
| O3 | C8 | sing | 1.36Å | 1.25Å | |
| C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | N2 | sing | 1.32Å | 1.36Å | Aromatic |
| O2 | C1 | doub | 1.21Å | 1.25Å | |
| C8 | C4 | sing | 1.39Å | 1.44Å | Aromatic |
| N2 | C6 | doub | 1.32Å | 1.34Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.54Å | |
| C1 | O1 | sing | 1.34Å | 1.25Å | |
| C2 | N1 | sing | 1.47Å | 1.48Å | |
| C2 | C11 | sing | 1.53Å | 1.53Å | |
| C4 | C3 | sing | 1.51Å | 1.51Å | |
| C4 | C5 | doub | 1.38Å | 1.41Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | N1 | sing | 1.47Å | 1.47Å | |
| C5 | C10 | sing | 1.51Å | 1.50Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C10 | O4 | sing | 1.43Å | 1.42Å | |
| O4 | P1 | sing | 1.61Å | 1.61Å | |
| C13 | C14 | sing | 1.53Å | 1.51Å | |
| C14 | N3 | sing | 1.47Å | 1.48Å | |
| P1 | O5 | doub | 1.48Å | 1.52Å | |
| P1 | O7 | sing | 1.61Å | 1.52Å | |
| P1 | O6 | sing | 1.61Å | 1.51Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| N3 | H3 | sing | 1.01Å | 1.00Å | |
| N3 | H4 | sing | 1.01Å | 1.00Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C2 | H18 | sing | 1.09Å | 1.10Å | |
| C3 | H19 | sing | 1.09Å | 1.10Å | |
| C3 | H20 | sing | 1.09Å | 1.10Å | |
| C9 | H21 | sing | 1.09Å | 1.10Å | |
| C9 | H22 | sing | 1.09Å | 1.10Å | |
| C9 | H23 | sing | 1.09Å | 1.10Å | |
| O1 | H24 | sing | 0.97Å | 0.95Å | |
| O6 | H25 | sing | 0.97Å | 0.95Å | |
| O7 | H26 | sing | 0.97Å | 0.95Å | |
| O3 | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C7 | C8 | 121.8° | 119.7° |
| C9 | C7 | N2 | 119.8° | 119.6° |
| C7 | C9 | H21 | 109.5° | 109.4° |
| C7 | C9 | H22 | 109.4° | 109.5° |
| C7 | C9 | H23 | 109.4° | 109.5° |
| O3 | C8 | C7 | 120.0° | 120.5° |
| O3 | C8 | C4 | 120.6° | 120.4° |
| C8 | O3 | H2 | 109.5° | 114.0° |
| C8 | C7 | N2 | 118.4° | 120.7° |
| C7 | C8 | C4 | 119.4° | 119.1° |
| C7 | N2 | C6 | 124.1° | 121.8° |
| O2 | C1 | C2 | 117.6° | 120.0° |
| O2 | C1 | O1 | 125.3° | 120.0° |
| C8 | C4 | C3 | 119.6° | 120.8° |
| C8 | C4 | C5 | 118.5° | 118.3° |
| N2 | C6 | C5 | 120.4° | 120.9° |
| N2 | C6 | H6 | 119.8° | 119.6° |
| C2 | C1 | O1 | 117.1° | 120.0° |
| C1 | C2 | N1 | 112.8° | 109.5° |
| C1 | C2 | C11 | 110.9° | 109.5° |
| C1 | C2 | H18 | 107.1° | 109.5° |
| C1 | O1 | H24 | 109.5° | 117.0° |
| N1 | C2 | C11 | 110.7° | 109.5° |
| C2 | N1 | C3 | 117.0° | 111.0° |
| C2 | N1 | H1 | 107.5° | 111.0° |
| N1 | C2 | H18 | 107.9° | 109.5° |
| C2 | C11 | C12 | 114.0° | 109.5° |
| C2 | C11 | H12 | 108.3° | 109.4° |
| C2 | C11 | H13 | 108.4° | 109.5° |
| C11 | C2 | H18 | 107.2° | 109.4° |
| C3 | C4 | C5 | 121.9° | 120.8° |
| C4 | C3 | N1 | 112.7° | 109.4° |
| C4 | C3 | H19 | 108.6° | 109.5° |
| C4 | C3 | H20 | 108.7° | 109.5° |
| C4 | C5 | C6 | 118.8° | 119.3° |
| C4 | C5 | C10 | 121.2° | 120.4° |
| C6 | C5 | C10 | 120.0° | 120.4° |
| C5 | C6 | H6 | 119.8° | 119.6° |
| C3 | N1 | H1 | 107.6° | 111.0° |
| N1 | C3 | H19 | 108.7° | 109.5° |
| N1 | C3 | H20 | 108.6° | 109.5° |
| C5 | C10 | O4 | 112.6° | 109.5° |
| C5 | C10 | H8 | 108.7° | 109.5° |
| C5 | C10 | H9 | 108.7° | 109.4° |
| C11 | C12 | C13 | 114.2° | 109.5° |
| C12 | C11 | H12 | 108.3° | 109.4° |
| C12 | C11 | H13 | 108.3° | 109.5° |
| C11 | C12 | H14 | 108.3° | 109.4° |
| C11 | C12 | H15 | 108.3° | 109.5° |
| C12 | C13 | C14 | 114.1° | 109.5° |
| C12 | C13 | H10 | 108.3° | 109.5° |
| C12 | C13 | H11 | 108.3° | 109.5° |
| C13 | C12 | H14 | 108.3° | 109.5° |
| C13 | C12 | H15 | 108.2° | 109.5° |
| C10 | O4 | P1 | 121.2° | 123.0° |
| O4 | C10 | H8 | 108.7° | 109.5° |
| O4 | C10 | H9 | 108.7° | 109.4° |
| O4 | P1 | O5 | 104.3° | 109.4° |
| O4 | P1 | O7 | 106.0° | 109.5° |
| O4 | P1 | O6 | 107.1° | 109.5° |
| C13 | C14 | N3 | 111.8° | 109.5° |
| C14 | C13 | H10 | 108.3° | 109.4° |
| C14 | C13 | H11 | 108.3° | 109.5° |
| C13 | C14 | H16 | 108.9° | 109.5° |
| C13 | C14 | H17 | 108.9° | 109.4° |
| C14 | N3 | H3 | 109.5° | 111.0° |
| C14 | N3 | H4 | 109.5° | 111.0° |
| N3 | C14 | H16 | 108.9° | 109.5° |
| N3 | C14 | H17 | 108.9° | 109.5° |
| O5 | P1 | O7 | 112.6° | 109.5° |
| O5 | P1 | O6 | 113.5° | 109.5° |
| O7 | P1 | O6 | 112.5° | 109.5° |
| P1 | O7 | H26 | 109.5° | 113.9° |
| P1 | O6 | H25 | 109.5° | 114.0° |
| H3 | N3 | H4 | 109.4° | 111.1° |
| H8 | C10 | H9 | 109.5° | 109.5° |
| H10 | C13 | H11 | 109.5° | 109.5° |
| H12 | C11 | H13 | 109.4° | 109.5° |
| H14 | C12 | H15 | 109.5° | 109.5° |
| H16 | C14 | H17 | 109.4° | 109.5° |
| H19 | C3 | H20 | 109.5° | 109.5° |
| H21 | C9 | H22 | 109.5° | 109.5° |
| H21 | C9 | H23 | 109.4° | 109.5° |
| H22 | C9 | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C7 | C8 | O3 | 4.0° | 0.0° |
| C9 | C7 | C8 | N2 | 179.8° | 180.0° |
| C9 | C7 | C8 | C4 | 175.1° | 180.0° |
| C9 | C7 | N2 | C6 | 178.0° | 179.7° |
| C7 | C9 | H21 | H22 | 120.0° | 120.0° |
| C7 | C9 | H21 | H23 | 120.0° | 120.0° |
| C7 | C9 | H22 | H23 | 120.0° | 120.1° |
| O3 | C8 | C7 | C4 | 179.1° | 180.0° |
| O3 | C8 | C7 | N2 | 175.8° | 180.0° |
| O3 | C8 | C4 | C3 | 5.7° | 0.1° |
| O3 | C8 | C4 | C5 | 174.7° | 179.8° |
| C8 | C7 | N2 | C6 | 2.2° | 0.3° |
| C7 | C8 | C4 | C3 | 173.3° | 180.0° |
| C7 | C8 | C4 | C5 | 6.3° | 0.3° |
| C8 | C7 | C9 | H21 | 179.8° | 90.0° |
| C8 | C7 | C9 | H22 | 60.2° | 150.0° |
| C8 | C7 | C9 | H23 | 59.8° | 30.0° |
| C7 | C8 | O3 | H2 | 180.0° | 90.0° |
| N2 | C7 | C8 | C4 | 5.1° | 0.0° |
| C7 | N2 | C6 | C5 | 0.3° | 0.3° |
| C7 | N2 | C6 | H6 | 179.7° | 179.8° |
| N2 | C7 | C9 | H21 | 0.0° | 90.0° |
| N2 | C7 | C9 | H22 | 120.0° | 30.0° |
| N2 | C7 | C9 | H23 | 120.0° | 150.0° |
| O2 | C1 | C2 | O1 | 178.9° | 180.0° |
| O2 | C1 | C2 | N1 | 116.2° | 0.0° |
| O2 | C1 | C2 | C11 | 119.1° | 120.0° |
| O2 | C1 | C2 | H18 | 2.4° | 120.0° |
| O2 | C1 | O1 | H24 | 0.0° | 0.1° |
| C8 | C4 | C3 | C5 | 179.6° | 179.7° |
| C8 | C4 | C5 | C6 | 4.4° | 0.3° |
| C8 | C4 | C3 | N1 | 84.5° | 90.3° |
| C8 | C4 | C5 | C10 | 174.1° | 179.8° |
| C8 | C4 | C3 | H19 | 155.0° | 149.7° |
| C8 | C4 | C3 | H20 | 35.9° | 29.7° |
| C4 | C8 | O3 | H2 | 0.9° | 90.1° |
| N2 | C6 | C5 | C4 | 1.4° | 0.0° |
| N2 | C6 | C5 | H6 | 180.0° | 179.9° |
| N2 | C6 | C5 | C10 | 177.1° | 179.9° |
| C1 | C2 | N1 | C11 | 124.9° | 120.1° |
| C1 | C2 | N1 | H18 | 118.1° | 120.0° |
| C1 | C2 | C11 | H18 | 116.6° | 120.0° |
| C1 | C2 | N1 | C3 | 156.3° | 85.0° |
| C1 | C2 | C11 | C12 | 63.8° | 175.0° |
| C1 | C2 | N1 | H1 | 82.6° | 151.0° |
| C1 | C2 | C11 | H12 | 175.5° | 65.0° |
| C1 | C2 | C11 | H13 | 56.9° | 54.9° |
| C2 | C1 | O1 | H24 | 178.8° | 180.0° |
| O1 | C1 | C2 | N1 | 62.7° | 180.0° |
| O1 | C1 | C2 | C11 | 62.0° | 60.0° |
| O1 | C1 | C2 | H18 | 178.7° | 60.0° |
| N1 | C2 | C11 | H18 | 117.4° | 120.0° |
| C2 | N1 | C3 | C4 | 117.6° | 180.0° |
| C2 | N1 | C3 | H1 | 121.1° | 124.0° |
| N1 | C2 | C11 | C12 | 62.2° | 64.9° |
| N1 | C2 | C11 | H12 | 58.5° | 55.0° |
| N1 | C2 | C11 | H13 | 177.1° | 175.0° |
| C2 | N1 | C3 | H19 | 121.9° | 60.0° |
| C2 | N1 | C3 | H20 | 2.9° | 60.1° |
| C11 | C2 | N1 | C3 | 78.8° | 155.0° |
| C2 | C11 | C12 | H12 | 120.7° | 120.0° |
| C2 | C11 | C12 | H13 | 120.7° | 120.0° |
| C2 | C11 | C12 | C13 | 160.8° | 180.0° |
| C11 | C2 | N1 | H1 | 42.3° | 31.0° |
| C2 | C11 | H12 | H13 | 118.0° | 119.9° |
| C2 | C11 | C12 | H14 | 40.1° | 60.0° |
| C2 | C11 | C12 | H15 | 78.6° | 60.0° |
| C3 | C4 | C5 | C6 | 175.2° | 180.0° |
| C4 | C3 | N1 | H19 | 120.5° | 120.0° |
| C4 | C3 | N1 | H20 | 120.5° | 120.0° |
| C3 | C4 | C5 | C10 | 6.3° | 0.1° |
| C4 | C3 | N1 | H1 | 121.3° | 56.0° |
| C4 | C3 | H19 | H20 | 118.5° | 120.0° |
| C4 | C5 | C6 | C10 | 178.5° | 179.9° |
| C5 | C4 | C3 | N1 | 95.0° | 90.0° |
| C4 | C5 | C10 | O4 | 68.3° | 180.0° |
| C4 | C5 | C6 | H6 | 178.5° | 179.9° |
| C4 | C5 | C10 | H8 | 171.2° | 59.9° |
| C4 | C5 | C10 | H9 | 52.2° | 60.1° |
| C5 | C4 | C3 | H19 | 25.4° | 30.0° |
| C5 | C4 | C3 | H20 | 144.5° | 150.0° |
| C6 | C5 | C10 | O4 | 113.2° | 0.1° |
| C6 | C5 | C10 | H8 | 7.2° | 120.0° |
| C6 | C5 | C10 | H9 | 126.3° | 120.0° |
| C3 | N1 | C2 | H18 | 38.2° | 35.0° |
| N1 | C3 | H19 | H20 | 118.5° | 120.0° |
| C5 | C10 | O4 | H8 | 120.5° | 120.0° |
| C5 | C10 | O4 | H9 | 120.5° | 119.9° |
| C5 | C10 | O4 | P1 | 173.1° | 180.0° |
| C10 | C5 | C6 | H6 | 3.0° | 0.0° |
| C5 | C10 | H8 | H9 | 118.6° | 119.9° |
| C11 | C12 | C13 | H14 | 120.7° | 119.9° |
| C11 | C12 | C13 | H15 | 120.7° | 120.0° |
| C11 | C12 | C13 | C14 | 70.6° | 180.0° |
| C11 | C12 | C13 | H10 | 50.1° | 60.0° |
| C11 | C12 | C13 | H11 | 168.7° | 60.0° |
| C12 | C11 | H12 | H13 | 117.9° | 120.0° |
| C11 | C12 | H14 | H15 | 117.8° | 120.0° |
| C12 | C11 | C2 | H18 | 179.6° | 55.0° |
| C12 | C13 | C14 | H10 | 120.7° | 120.0° |
| C12 | C13 | C14 | H11 | 120.7° | 120.0° |
| C12 | C13 | C14 | N3 | 176.3° | 180.0° |
| C12 | C13 | H10 | H11 | 117.9° | 120.1° |
| C13 | C12 | C11 | H12 | 78.5° | 60.0° |
| C13 | C12 | C11 | H13 | 40.1° | 60.0° |
| C13 | C12 | H14 | H15 | 117.8° | 120.0° |
| C12 | C13 | C14 | H16 | 55.9° | 60.0° |
| C12 | C13 | C14 | H17 | 63.3° | 60.0° |
| C10 | O4 | P1 | O5 | 172.4° | 55.0° |
| C10 | O4 | P1 | O7 | 68.5° | 64.9° |
| C10 | O4 | P1 | O6 | 51.9° | 175.0° |
| O4 | C10 | H8 | H9 | 118.5° | 120.0° |
| O4 | P1 | O5 | O7 | 114.5° | 120.0° |
| O4 | P1 | O5 | O6 | 116.2° | 120.0° |
| O4 | P1 | O7 | O6 | 116.8° | 120.0° |
| P1 | O4 | C10 | H8 | 52.6° | 60.0° |
| P1 | O4 | C10 | H9 | 66.4° | 60.1° |
| O4 | P1 | O6 | H25 | 114.6° | 180.0° |
| O4 | P1 | O7 | H26 | 113.5° | 60.0° |
| C13 | C14 | N3 | H16 | 120.4° | 120.0° |
| C13 | C14 | N3 | H17 | 120.4° | 120.0° |
| C13 | C14 | N3 | H3 | 180.0° | 56.0° |
| C13 | C14 | N3 | H4 | 60.0° | 180.0° |
| C14 | C13 | H10 | H11 | 117.9° | 120.0° |
| C14 | C13 | C12 | H14 | 168.7° | 60.0° |
| C14 | C13 | C12 | H15 | 50.1° | 60.0° |
| C13 | C14 | H16 | H17 | 119.0° | 119.9° |
| C14 | N3 | H3 | H4 | 120.0° | 124.0° |
| N3 | C14 | C13 | H10 | 63.0° | 60.0° |
| N3 | C14 | C13 | H11 | 55.6° | 59.9° |
| N3 | C14 | H16 | H17 | 118.9° | 120.0° |
| O5 | P1 | O7 | O6 | 129.8° | 120.0° |
| O5 | P1 | O6 | H25 | 0.0° | 60.0° |
| O5 | P1 | O7 | H26 | 0.0° | 180.0° |
| O7 | P1 | O6 | H25 | 129.3° | 60.0° |
| O6 | P1 | O7 | H26 | 129.7° | 60.0° |
| H1 | N1 | C2 | H18 | 159.3° | 89.0° |
| H1 | N1 | C3 | H19 | 0.8° | 176.1° |
| H1 | N1 | C3 | H20 | 118.2° | 63.9° |
| H3 | N3 | C14 | H16 | 59.6° | 176.0° |
| H3 | N3 | C14 | H17 | 59.6° | 64.0° |
| H4 | N3 | C14 | H16 | 179.6° | 60.0° |
| H4 | N3 | C14 | H17 | 60.4° | 60.0° |
| H10 | C13 | C12 | H14 | 70.6° | 59.9° |
| H10 | C13 | C12 | H15 | 170.8° | 180.0° |
| H10 | C13 | C14 | H16 | 176.6° | 60.0° |
| H10 | C13 | C14 | H17 | 57.4° | 180.0° |
| H11 | C13 | C12 | H14 | 48.0° | 180.0° |
| H11 | C13 | C12 | H15 | 70.6° | 60.0° |
| H11 | C13 | C14 | H16 | 64.7° | NaN° |
| H11 | C13 | C14 | H17 | 176.0° | 60.1° |
| H12 | C11 | C12 | H14 | 160.7° | 180.0° |
| H12 | C11 | C12 | H15 | 42.1° | 60.0° |
| H12 | C11 | C2 | H18 | 58.9° | 175.0° |
| H13 | C11 | C12 | H14 | 80.6° | 60.0° |
| H13 | C11 | C12 | H15 | 160.8° | 180.0° |
| H13 | C11 | C2 | H18 | 59.7° | 65.0° |
| H21 | C9 | H22 | H23 | 120.0° | 120.0° |
