O3P
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C | sing | 1.47Å | 1.49Å | |
| O | C | doub | 1.22Å | 1.24Å | |
| C | N | sing | 1.35Å | 1.35Å | |
| N | C3 | sing | 1.40Å | 1.41Å | |
| C16 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.48Å | 1.48Å | |
| C6 | C7 | doub | 1.36Å | 1.38Å | Aromatic |
| C6 | C9 | sing | 1.42Å | 1.43Å | Aromatic |
| C7 | N1 | sing | 1.36Å | 1.36Å | Aromatic |
| C9 | C10 | sing | 1.51Å | 1.51Å | |
| C9 | C8 | doub | 1.35Å | 1.38Å | Aromatic |
| C10 | N2 | sing | 1.47Å | 1.47Å | |
| N1 | C8 | sing | 1.36Å | 1.36Å | Aromatic |
| C12 | N3 | sing | 1.47Å | 1.50Å | |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| C13 | N2 | sing | 1.47Å | 1.47Å | |
| N2 | C11 | sing | 1.47Å | 1.47Å | |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C1 | H10 | sing | 1.08Å | 1.08Å | |
| C4 | H13 | sing | 1.08Å | 1.08Å | |
| C7 | H14 | sing | 1.08Å | 1.08Å | |
| N1 | H15 | sing | 0.97Å | 1.00Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| N | H21 | sing | 0.97Å | 1.00Å | |
| N3 | H22 | sing | 1.01Å | 1.00Å | |
| N3 | H23 | sing | 1.01Å | 1.00Å | |
| C1 | C2 | doub | 1.33Å | 19.85Å | |
| C2 | H11 | sing | 1.08Å | 0.00Å | |
| C2 | H12 | sing | 1.08Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C | O | 122.6° | 120.0° |
| C1 | C | N | 114.3° | 119.9° |
| C | C1 | H10 | 145.2° | 120.0° |
| C | C1 | C2 | 69.5° | 120.0° |
| O | C | N | 122.9° | 120.1° |
| C | N | C3 | 128.6° | 120.0° |
| C | N | H21 | 115.7° | 120.1° |
| N | C3 | C16 | 123.5° | 120.0° |
| N | C3 | C4 | 114.3° | 120.0° |
| C3 | N | H21 | 115.7° | 120.0° |
| C3 | C16 | C15 | 119.9° | 120.1° |
| C16 | C3 | C4 | 120.0° | 120.0° |
| C3 | C16 | H8 | 120.1° | 119.9° |
| C16 | C15 | C14 | 120.1° | 120.2° |
| C16 | C15 | H7 | 120.0° | 119.9° |
| C15 | C16 | H8 | 120.1° | 120.0° |
| C3 | C4 | C5 | 120.2° | 119.8° |
| C3 | C4 | H13 | 119.9° | 120.2° |
| C15 | C14 | C5 | 120.5° | 120.0° |
| C15 | C14 | H6 | 119.8° | 120.0° |
| C14 | C15 | H7 | 119.9° | 119.9° |
| C4 | C5 | C14 | 119.2° | 119.8° |
| C4 | C5 | C6 | 120.4° | 120.1° |
| C5 | C4 | H13 | 119.9° | 120.1° |
| C14 | C5 | C6 | 120.1° | 120.1° |
| C5 | C14 | H6 | 119.7° | 120.0° |
| C5 | C6 | C7 | 122.5° | 126.4° |
| C5 | C6 | C9 | 129.1° | 126.4° |
| C7 | C6 | C9 | 108.3° | 107.1° |
| C6 | C7 | N1 | 107.1° | 108.0° |
| C6 | C7 | H14 | 126.4° | 126.0° |
| C6 | C9 | C10 | 127.7° | 126.3° |
| C6 | C9 | C8 | 105.4° | 107.3° |
| C7 | N1 | C8 | 110.3° | 109.0° |
| N1 | C7 | H14 | 126.4° | 126.0° |
| C7 | N1 | H15 | 124.8° | 125.5° |
| C10 | C9 | C8 | 126.5° | 126.3° |
| C9 | C10 | N2 | 112.7° | 109.5° |
| C9 | C10 | H16 | 108.6° | 109.5° |
| C9 | C10 | H17 | 108.6° | 109.5° |
| C9 | C8 | N1 | 108.8° | 108.5° |
| C9 | C8 | H9 | 125.6° | 125.7° |
| C10 | N2 | C13 | 111.1° | 111.0° |
| C10 | N2 | C11 | 115.7° | 111.1° |
| N2 | C10 | H16 | 108.7° | 109.5° |
| N2 | C10 | H17 | 108.7° | 109.5° |
| N1 | C8 | H9 | 125.6° | 125.8° |
| C8 | N1 | H15 | 124.9° | 125.5° |
| N3 | C12 | C11 | 114.1° | 109.5° |
| N3 | C12 | H1 | 108.3° | 109.5° |
| N3 | C12 | H2 | 108.3° | 109.5° |
| C12 | N3 | H22 | 109.5° | 111.0° |
| C12 | N3 | H23 | 109.5° | 111.0° |
| C12 | C11 | N2 | 115.6° | 109.5° |
| C11 | C12 | H1 | 108.3° | 109.5° |
| C11 | C12 | H2 | 108.3° | 109.5° |
| C12 | C11 | H18 | 107.9° | 109.5° |
| C12 | C11 | H19 | 107.9° | 109.5° |
| C13 | N2 | C11 | 111.0° | 111.0° |
| N2 | C13 | H3 | 109.5° | 109.5° |
| N2 | C13 | H4 | 109.5° | 109.5° |
| N2 | C13 | H5 | 109.5° | 109.5° |
| N2 | C11 | H18 | 107.9° | 109.4° |
| N2 | C11 | H19 | 108.0° | 109.5° |
| H1 | C12 | H2 | 109.5° | 109.4° |
| H3 | C13 | H4 | 109.5° | 109.5° |
| H3 | C13 | H5 | 109.5° | 109.4° |
| H4 | C13 | H5 | 109.5° | 109.5° |
| H10 | C1 | C2 | 145.2° | 120.0° |
| H16 | C10 | H17 | 109.5° | 109.4° |
| H18 | C11 | H19 | 109.5° | 109.5° |
| H22 | N3 | H23 | 109.4° | 111.0° |
| C1 | C2 | H11 | 90.0° | 120.0° |
| C1 | C2 | H12 | 90.0° | 120.0° |
| H11 | C2 | H12 | 90.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C | O | N | 174.1° | 180.0° |
| C1 | C | N | C3 | 177.8° | 175.4° |
| C | C1 | H10 | C2 | 180.0° | 180.0° |
| C1 | C | N | H21 | 2.2° | 4.6° |
| C | C1 | C2 | H11 | 90.0° | 179.9° |
| C | C1 | C2 | H12 | 90.0° | 0.0° |
| O | C | N | C3 | 7.6° | 4.7° |
| O | C | C1 | H10 | 109.8° | 180.0° |
| O | C | N | H21 | 172.4° | 175.4° |
| O | C | C1 | C2 | 70.2° | 0.0° |
| C | N | C3 | H21 | 180.0° | 180.0° |
| C | N | C3 | C16 | 14.0° | 144.9° |
| C | N | C3 | C4 | 149.0° | 35.1° |
| N | C | C1 | H10 | 75.6° | 0.0° |
| N | C | C1 | C2 | 104.4° | 180.0° |
| N | C3 | C16 | C4 | 162.1° | 180.0° |
| N | C3 | C16 | C15 | 158.9° | 179.9° |
| N | C3 | C4 | C5 | 159.2° | 179.9° |
| N | C3 | C16 | H8 | 21.0° | 0.0° |
| N | C3 | C4 | H13 | 20.8° | 0.0° |
| C3 | C16 | C15 | H8 | 180.0° | 179.9° |
| C3 | C16 | C15 | C14 | 0.3° | 0.0° |
| C16 | C3 | C4 | C5 | 4.5° | 0.0° |
| C3 | C16 | C15 | H7 | 179.7° | 180.0° |
| C16 | C3 | C4 | H13 | 175.5° | 180.0° |
| C16 | C3 | N | H21 | 166.0° | 35.1° |
| C15 | C16 | C3 | C4 | 3.2° | 0.0° |
| C16 | C15 | C14 | H7 | 180.0° | 180.0° |
| C16 | C15 | C14 | C5 | 1.3° | 0.0° |
| C16 | C15 | C14 | H6 | 178.7° | 179.7° |
| C3 | C4 | C5 | H13 | 180.0° | 180.0° |
| C3 | C4 | C5 | C14 | 2.8° | 0.1° |
| C3 | C4 | C5 | C6 | 172.1° | 179.7° |
| C4 | C3 | C16 | H8 | 176.9° | 179.9° |
| C4 | C3 | N | H21 | 31.0° | 144.9° |
| C15 | C14 | C5 | C4 | 0.0° | 0.0° |
| C15 | C14 | C5 | H6 | 180.0° | 179.7° |
| C15 | C14 | C5 | C6 | 175.0° | 179.7° |
| C14 | C15 | C16 | H8 | 179.7° | 179.9° |
| C4 | C5 | C14 | C6 | 174.9° | 179.7° |
| C4 | C5 | C6 | C7 | 134.5° | 50.3° |
| C4 | C5 | C6 | C9 | 47.9° | 129.7° |
| C4 | C5 | C14 | H6 | 180.0° | 179.7° |
| C14 | C5 | C6 | C7 | 40.4° | 130.0° |
| C14 | C5 | C6 | C9 | 137.2° | 50.0° |
| C5 | C14 | C15 | H7 | 178.7° | 180.0° |
| C14 | C5 | C4 | H13 | 177.1° | 180.0° |
| C5 | C6 | C7 | C9 | 178.0° | 180.0° |
| C5 | C6 | C7 | N1 | 178.5° | 180.0° |
| C5 | C6 | C9 | C10 | 5.5° | 0.0° |
| C5 | C6 | C9 | C8 | 178.9° | 179.9° |
| C6 | C5 | C14 | H6 | 5.0° | 0.0° |
| C6 | C5 | C4 | H13 | 7.9° | 0.3° |
| C5 | C6 | C7 | H14 | 1.5° | 0.0° |
| C6 | C7 | N1 | H14 | 180.0° | 180.0° |
| C7 | C6 | C9 | C10 | 172.4° | 179.9° |
| C7 | C6 | C9 | C8 | 1.1° | 0.2° |
| C6 | C7 | N1 | C8 | 0.3° | 0.1° |
| C6 | C7 | N1 | H15 | 179.7° | 179.9° |
| C9 | C6 | C7 | N1 | 0.5° | 0.0° |
| C6 | C9 | C10 | C8 | 172.2° | 179.9° |
| C6 | C9 | C10 | N2 | 99.7° | 80.0° |
| C6 | C9 | C8 | N1 | 1.2° | 0.3° |
| C6 | C9 | C8 | H9 | 178.7° | 180.0° |
| C9 | C6 | C7 | H14 | 179.5° | 180.0° |
| C6 | C9 | C10 | H16 | 20.7° | 40.0° |
| C6 | C9 | C10 | H17 | 139.7° | 160.0° |
| C7 | N1 | C8 | C9 | 1.0° | 0.2° |
| C7 | N1 | C8 | H15 | 180.0° | 180.0° |
| C7 | N1 | C8 | H9 | 179.0° | 180.0° |
| C9 | C10 | N2 | H16 | 120.5° | 120.0° |
| C9 | C10 | N2 | H17 | 120.5° | 120.1° |
| C10 | C9 | C8 | N1 | 172.3° | 179.9° |
| C9 | C10 | N2 | C13 | 73.3° | 66.0° |
| C9 | C10 | N2 | C11 | 158.9° | 170.0° |
| C10 | C9 | C8 | H9 | 7.7° | 0.1° |
| C9 | C10 | H16 | H17 | 118.5° | 120.0° |
| C8 | C9 | C10 | N2 | 72.4° | 100.1° |
| C9 | C8 | N1 | H9 | 180.0° | 179.8° |
| C9 | C8 | N1 | H15 | 179.0° | 179.8° |
| C8 | C9 | C10 | H16 | 167.1° | 139.8° |
| C8 | C9 | C10 | H17 | 48.1° | 19.9° |
| C10 | N2 | C11 | C12 | 50.3° | 170.0° |
| C10 | N2 | C13 | C11 | 130.3° | 124.0° |
| C10 | N2 | C13 | H3 | 180.0° | 60.0° |
| C10 | N2 | C13 | H4 | 60.0° | 180.0° |
| C10 | N2 | C13 | H5 | 60.0° | 60.0° |
| N2 | C10 | H16 | H17 | 118.6° | 119.9° |
| C10 | N2 | C11 | H18 | 171.2° | 50.0° |
| C10 | N2 | C11 | H19 | 70.6° | 69.9° |
| C8 | N1 | C7 | H14 | 179.7° | 179.9° |
| N3 | C12 | C11 | H1 | 120.7° | 120.0° |
| N3 | C12 | C11 | H2 | 120.7° | 120.0° |
| N3 | C12 | C11 | N2 | 179.2° | 180.0° |
| N3 | C12 | H1 | H2 | 117.9° | 120.0° |
| N3 | C12 | C11 | H18 | 59.9° | 60.0° |
| N3 | C12 | C11 | H19 | 58.3° | 60.0° |
| C12 | N3 | H22 | H23 | 120.0° | 124.0° |
| C12 | C11 | N2 | C13 | 77.5° | 66.0° |
| C12 | C11 | N2 | H18 | 120.9° | 120.0° |
| C12 | C11 | N2 | H19 | 120.9° | 120.1° |
| C11 | C12 | H1 | H2 | 117.9° | 120.0° |
| C12 | C11 | H18 | H19 | 117.2° | 120.0° |
| C11 | C12 | N3 | H22 | 180.0° | 56.1° |
| C11 | C12 | N3 | H23 | 60.0° | 180.0° |
| N2 | C13 | H3 | H4 | 120.0° | 120.0° |
| N2 | C13 | H3 | H5 | 120.0° | 120.0° |
| N2 | C13 | H4 | H5 | 120.0° | 120.0° |
| C13 | N2 | C10 | H16 | 47.1° | 173.9° |
| C13 | N2 | C10 | H17 | 166.2° | 54.0° |
| C13 | N2 | C11 | H18 | 43.4° | 174.0° |
| C13 | N2 | C11 | H19 | 161.6° | 54.0° |
| N2 | C11 | C12 | H1 | 58.6° | 60.0° |
| N2 | C11 | C12 | H2 | 60.1° | 60.0° |
| C11 | N2 | C13 | H3 | 49.7° | 64.0° |
| C11 | N2 | C13 | H4 | 169.7° | 56.0° |
| C11 | N2 | C13 | H5 | 70.3° | 176.0° |
| C11 | N2 | C10 | H16 | 80.6° | 50.0° |
| C11 | N2 | C10 | H17 | 38.5° | 69.9° |
| N2 | C11 | H18 | H19 | 117.3° | 120.0° |
| H1 | C12 | C11 | H18 | 179.5° | 60.0° |
| H1 | C12 | C11 | H19 | 62.3° | 180.0° |
| H1 | C12 | N3 | H22 | 59.3° | 64.0° |
| H1 | C12 | N3 | H23 | 60.7° | 60.0° |
| H2 | C12 | C11 | H18 | 60.8° | 180.0° |
| H2 | C12 | C11 | H19 | 179.0° | 60.0° |
| H2 | C12 | N3 | H22 | 59.3° | 176.1° |
| H2 | C12 | N3 | H23 | 179.3° | 59.9° |
| H3 | C13 | H4 | H5 | 120.0° | 120.0° |
| H6 | C14 | C15 | H7 | 1.3° | 0.3° |
| H7 | C15 | C16 | H8 | 0.3° | 0.1° |
| H9 | C8 | N1 | H15 | 1.0° | 0.0° |
| H10 | C1 | C2 | H11 | 90.0° | 0.0° |
| H10 | C1 | C2 | H12 | 90.0° | 180.0° |
| H14 | C7 | N1 | H15 | 0.3° | 0.1° |
| C1 | C2 | H11 | H12 | 90.0° | 180.0° |
