TLP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.47Å | 0.83Å | |
| N1 | C9 | sing | 1.47Å | 0.83Å | |
| N1 | H1 | sing | 1.01Å | 0.54Å | |
| C1 | C2 | sing | 1.53Å | 0.82Å | |
| C1 | C4 | sing | 1.51Å | 0.83Å | |
| C1 | H2 | sing | 1.09Å | 0.58Å | |
| C2 | O1 | sing | 1.43Å | 0.82Å | |
| C2 | C3 | sing | 1.53Å | 0.83Å | |
| C2 | H3 | sing | 1.09Å | 0.58Å | |
| O1 | H4 | sing | 0.97Å | 0.51Å | |
| C3 | H5 | sing | 1.09Å | 0.58Å | |
| C3 | H6 | sing | 1.09Å | 0.58Å | |
| C3 | H7 | sing | 1.09Å | 0.58Å | |
| C4 | O2 | sing | 1.34Å | 0.82Å | |
| C4 | O3 | doub | 1.21Å | 0.82Å | |
| O2 | H8 | sing | 0.97Å | 0.51Å | |
| N2 | C5 | doub | 1.32Å | 0.87Å | Aromatic |
| N2 | C11 | sing | 1.32Å | 0.56Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 0.82Å | |
| C5 | C7 | sing | 1.39Å | 0.99Å | Aromatic |
| C6 | H9 | sing | 1.09Å | 0.58Å | |
| C6 | H10 | sing | 1.09Å | 0.58Å | |
| C6 | H11 | sing | 1.09Å | 0.58Å | |
| C7 | O4 | sing | 1.36Å | 0.82Å | |
| C7 | C8 | doub | 1.39Å | 0.96Å | Aromatic |
| O4 | H12 | sing | 0.97Å | 0.51Å | |
| C8 | C9 | sing | 1.51Å | 0.82Å | |
| C8 | C10 | sing | 1.39Å | 0.92Å | Aromatic |
| C9 | H13 | sing | 1.09Å | 0.58Å | |
| C9 | H14 | sing | 1.09Å | 0.58Å | |
| C10 | C11 | doub | 1.38Å | 1.09Å | Aromatic |
| C10 | C12 | sing | 1.51Å | 0.83Å | |
| C11 | H15 | sing | 1.08Å | 0.58Å | |
| C12 | O5 | sing | 1.43Å | 0.84Å | |
| C12 | H16 | sing | 1.09Å | 0.58Å | |
| C12 | H17 | sing | 1.09Å | 0.58Å | |
| O5 | P1 | sing | 1.61Å | 0.82Å | |
| P1 | O6 | sing | 1.61Å | 0.83Å | |
| P1 | O7 | sing | 1.61Å | 0.82Å | |
| P1 | O8 | doub | 1.48Å | 0.82Å | |
| O6 | H18 | sing | 0.97Å | 0.51Å | |
| O7 | H19 | sing | 0.97Å | 0.51Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C9 | 120.0° | 106.7° |
| C1 | N1 | H1 | 120.0° | 106.7° |
| N1 | C1 | C2 | 120.0° | 109.5° |
| N1 | C1 | C4 | 120.0° | 109.5° |
| N1 | C1 | H2 | 60.0° | 109.4° |
| C9 | N1 | H1 | 120.0° | 106.7° |
| N1 | C9 | C8 | 120.0° | 109.4° |
| N1 | C9 | H13 | 79.9° | 109.4° |
| N1 | C9 | H14 | 160.0° | 109.5° |
| C2 | C1 | C4 | 120.1° | 109.5° |
| C2 | C1 | H2 | 60.0° | 109.5° |
| C1 | C2 | O1 | 120.0° | 109.5° |
| C1 | C2 | C3 | 120.1° | 109.5° |
| C1 | C2 | H3 | 60.0° | 109.5° |
| C4 | C1 | H2 | 180.0° | 109.4° |
| C1 | C4 | O2 | 120.0° | 120.0° |
| C1 | C4 | O3 | 120.1° | 120.0° |
| O1 | C2 | C3 | 120.0° | 109.5° |
| O1 | C2 | H3 | 60.0° | 109.5° |
| C2 | O1 | H4 | 180.0° | 106.8° |
| C3 | C2 | H3 | 179.9° | 109.5° |
| C2 | C3 | H5 | 90.0° | 109.4° |
| C2 | C3 | H6 | 180.0° | 109.5° |
| C2 | C3 | H7 | 90.1° | 109.4° |
| H5 | C3 | H6 | 90.0° | 109.5° |
| H5 | C3 | H7 | 180.0° | 109.5° |
| H6 | C3 | H7 | 90.0° | 109.5° |
| O2 | C4 | O3 | 120.0° | 120.0° |
| C4 | O2 | H8 | 180.0° | 120.0° |
| C5 | N2 | C11 | 113.9° | 121.7° |
| N2 | C5 | C6 | 108.9° | 119.6° |
| N2 | C5 | C7 | 142.2° | 120.7° |
| N2 | C11 | C10 | 124.2° | 120.9° |
| N2 | C11 | H15 | 118.0° | 119.5° |
| C6 | C5 | C7 | 108.9° | 119.7° |
| C5 | C6 | H9 | 90.0° | 109.4° |
| C5 | C6 | H10 | 180.0° | 109.4° |
| C5 | C6 | H11 | 90.0° | 109.6° |
| C5 | C7 | O4 | 127.5° | 120.5° |
| C5 | C7 | C8 | 105.1° | 119.1° |
| H9 | C6 | H10 | 90.0° | 109.4° |
| H9 | C6 | H11 | 179.9° | 109.5° |
| H10 | C6 | H11 | 89.9° | 109.5° |
| O4 | C7 | C8 | 127.4° | 120.4° |
| C7 | O4 | H12 | 179.9° | 106.8° |
| C7 | C8 | C9 | 125.7° | 120.9° |
| C7 | C8 | C10 | 109.1° | 118.3° |
| C9 | C8 | C10 | 125.2° | 120.8° |
| C8 | C9 | H13 | 160.1° | 109.5° |
| C8 | C9 | H14 | 80.0° | 109.5° |
| C8 | C10 | C11 | 125.6° | 119.3° |
| C8 | C10 | C12 | 114.8° | 120.3° |
| H13 | C9 | H14 | 80.0° | 109.5° |
| C11 | C10 | C12 | 119.6° | 120.4° |
| C10 | C11 | H15 | 117.9° | 119.6° |
| C10 | C12 | O5 | 120.0° | 109.5° |
| C10 | C12 | H16 | 160.0° | 109.5° |
| C10 | C12 | H17 | 79.9° | 109.5° |
| O5 | C12 | H16 | 80.0° | 109.5° |
| O5 | C12 | H17 | 160.1° | 109.4° |
| C12 | O5 | P1 | 120.0° | 106.8° |
| H16 | C12 | H17 | 80.1° | 109.6° |
| O5 | P1 | O6 | 90.0° | 109.5° |
| O5 | P1 | O7 | 89.9° | 109.5° |
| O5 | P1 | O8 | 180.0° | 109.5° |
| O6 | P1 | O7 | 179.9° | 109.4° |
| O6 | P1 | O8 | 90.0° | 109.5° |
| P1 | O6 | H18 | 180.0° | 106.8° |
| O7 | P1 | O8 | 90.0° | 109.4° |
| P1 | O7 | H19 | 180.0° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C9 | H1 | 180.0° | 113.8° |
| N1 | C1 | C2 | C4 | 180.0° | 120.0° |
| N1 | C1 | C2 | H2 | 0.0° | 120.0° |
| N1 | C1 | C4 | H2 | 0.0° | 119.9° |
| N1 | C1 | C2 | O1 | 180.0° | 175.8° |
| N1 | C1 | C2 | C3 | 0.0° | 64.2° |
| N1 | C1 | C2 | H3 | 180.0° | 55.8° |
| N1 | C1 | C4 | O2 | 180.0° | 180.0° |
| N1 | C1 | C4 | O3 | 0.0° | 0.1° |
| C1 | N1 | C9 | C8 | 180.0° | 176.1° |
| C1 | N1 | C9 | H13 | 0.0° | 63.9° |
| C1 | N1 | C9 | H14 | 0.0° | 56.1° |
| C9 | N1 | C1 | C2 | 180.0° | 153.8° |
| C9 | N1 | C1 | C4 | 0.0° | 86.1° |
| C9 | N1 | C1 | H2 | 180.0° | 33.8° |
| N1 | C9 | C8 | C7 | 180.0° | 90.0° |
| N1 | C9 | C8 | H13 | 180.0° | 120.0° |
| N1 | C9 | C8 | H14 | 180.0° | 120.0° |
| N1 | C9 | C8 | C10 | 0.0° | 90.3° |
| N1 | C9 | H13 | H14 | 180.0° | 120.0° |
| H1 | N1 | C1 | C2 | 0.0° | 40.1° |
| H1 | N1 | C1 | C4 | 180.0° | 160.1° |
| H1 | N1 | C1 | H2 | 0.0° | 80.0° |
| H1 | N1 | C9 | C8 | 0.0° | 62.4° |
| H1 | N1 | C9 | H13 | 180.0° | 177.6° |
| H1 | N1 | C9 | H14 | 180.0° | 57.7° |
| C2 | C1 | C4 | H2 | 180.0° | 120.0° |
| C1 | C2 | O1 | C3 | 180.0° | 120.0° |
| C1 | C2 | O1 | H3 | 0.0° | 120.0° |
| C1 | C2 | C3 | H3 | 180.0° | 120.0° |
| C1 | C2 | O1 | H4 | 90.0° | 60.0° |
| C1 | C2 | C3 | H5 | 0.0° | 173.9° |
| C1 | C2 | C3 | H6 | 0.0° | 66.1° |
| C1 | C2 | C3 | H7 | 180.0° | 53.9° |
| C2 | C1 | C4 | O2 | 0.0° | 59.9° |
| C2 | C1 | C4 | O3 | 180.0° | 120.0° |
| C4 | C1 | C2 | O1 | 0.0° | 55.7° |
| C4 | C1 | C2 | C3 | 180.0° | 175.7° |
| C4 | C1 | C2 | H3 | 0.0° | 64.3° |
| C1 | C4 | O2 | O3 | 180.0° | 179.9° |
| C1 | C4 | O2 | H8 | 90.0° | 180.0° |
| H2 | C1 | C2 | O1 | 180.0° | 64.2° |
| H2 | C1 | C2 | C3 | 0.0° | 55.8° |
| H2 | C1 | C2 | H3 | 180.0° | 175.8° |
| H2 | C1 | C4 | O2 | 180.0° | 60.1° |
| H2 | C1 | C4 | O3 | 0.0° | 120.0° |
| O1 | C2 | C3 | H3 | 0.0° | 120.0° |
| O1 | C2 | C3 | H5 | 180.0° | 53.9° |
| O1 | C2 | C3 | H6 | 180.0° | 173.9° |
| O1 | C2 | C3 | H7 | 0.0° | 66.1° |
| C3 | C2 | O1 | H4 | 90.0° | 60.0° |
| C2 | C3 | H5 | H6 | 180.0° | 120.0° |
| C2 | C3 | H5 | H7 | 180.0° | 119.9° |
| C2 | C3 | H6 | H7 | 180.0° | 120.0° |
| H3 | C2 | O1 | H4 | 90.0° | 180.0° |
| H3 | C2 | C3 | H5 | 180.0° | 66.1° |
| H3 | C2 | C3 | H6 | 180.0° | 53.9° |
| H3 | C2 | C3 | H7 | 0.0° | 173.9° |
| H5 | C3 | H6 | H7 | 180.0° | 120.0° |
| O3 | C4 | O2 | H8 | 90.0° | 0.0° |
| N2 | C5 | C6 | C7 | 180.0° | 180.0° |
| N2 | C5 | C6 | H9 | 180.0° | 150.1° |
| N2 | C5 | C6 | H10 | 0.0° | 90.1° |
| N2 | C5 | C6 | H11 | 0.0° | 30.0° |
| N2 | C5 | C7 | O4 | 180.0° | 180.0° |
| N2 | C5 | C7 | C8 | 0.0° | 0.1° |
| C5 | N2 | C11 | C10 | 0.0° | 0.3° |
| C5 | N2 | C11 | H15 | 180.0° | 179.9° |
| C11 | N2 | C5 | C6 | 180.0° | 180.0° |
| C11 | N2 | C5 | C7 | 0.0° | 0.0° |
| N2 | C11 | C10 | C8 | 0.0° | 0.5° |
| N2 | C11 | C10 | H15 | 180.0° | 179.6° |
| N2 | C11 | C10 | C12 | 180.0° | 180.0° |
| C5 | C6 | H9 | H10 | 180.0° | 119.9° |
| C5 | C6 | H9 | H11 | 180.0° | 120.1° |
| C5 | C6 | H10 | H11 | 0.0° | 120.1° |
| C6 | C5 | C7 | O4 | 0.0° | 0.1° |
| C6 | C5 | C7 | C8 | 180.0° | 180.0° |
| C7 | C5 | C6 | H9 | 0.0° | 29.9° |
| C7 | C5 | C6 | H10 | 180.0° | 90.0° |
| C7 | C5 | C6 | H11 | 180.0° | 150.0° |
| C5 | C7 | O4 | C8 | 180.0° | 179.9° |
| C5 | C7 | O4 | H12 | 0.0° | 89.9° |
| C5 | C7 | C8 | C9 | 180.0° | 180.0° |
| C5 | C7 | C8 | C10 | 0.0° | 0.2° |
| H9 | C6 | H10 | H11 | 180.0° | 120.1° |
| O4 | C7 | C8 | C9 | 0.0° | 0.1° |
| O4 | C7 | C8 | C10 | 180.0° | 179.7° |
| C8 | C7 | O4 | H12 | 180.0° | 90.0° |
| C7 | C8 | C9 | C10 | 180.0° | 179.8° |
| C7 | C8 | C9 | H13 | 0.0° | 30.0° |
| C7 | C8 | C9 | H14 | 0.0° | 150.0° |
| C7 | C8 | C10 | C11 | 0.0° | 0.5° |
| C7 | C8 | C10 | C12 | 180.0° | 180.0° |
| C8 | C9 | H13 | H14 | 0.0° | 120.1° |
| C9 | C8 | C10 | C11 | 180.0° | 179.7° |
| C9 | C8 | C10 | C12 | 0.0° | 0.3° |
| C10 | C8 | C9 | H13 | 180.0° | 149.8° |
| C10 | C8 | C9 | H14 | 180.0° | 29.7° |
| C8 | C10 | C11 | C12 | 180.0° | 179.5° |
| C8 | C10 | C11 | H15 | 180.0° | 179.8° |
| C8 | C10 | C12 | O5 | 180.0° | 179.5° |
| C8 | C10 | C12 | H16 | 0.0° | 60.5° |
| C8 | C10 | C12 | H17 | 0.0° | 59.5° |
| C11 | C10 | C12 | O5 | 0.0° | 0.0° |
| C11 | C10 | C12 | H16 | 180.0° | 120.0° |
| C11 | C10 | C12 | H17 | 180.0° | 119.9° |
| C12 | C10 | C11 | H15 | 0.0° | 0.3° |
| C10 | C12 | O5 | H16 | 180.0° | 120.0° |
| C10 | C12 | O5 | H17 | 180.0° | 119.9° |
| C10 | C12 | H16 | H17 | 0.0° | 120.0° |
| C10 | C12 | O5 | P1 | 180.0° | 180.0° |
| O5 | C12 | H16 | H17 | 180.0° | 120.0° |
| C12 | O5 | P1 | O6 | 180.0° | 65.0° |
| C12 | O5 | P1 | O7 | 0.0° | 175.0° |
| C12 | O5 | P1 | O8 | 0.0° | 55.0° |
| H16 | C12 | O5 | P1 | 0.0° | 60.0° |
| H17 | C12 | O5 | P1 | 0.0° | 60.0° |
| O5 | P1 | O6 | O7 | 0.0° | 120.0° |
| O5 | P1 | O6 | O8 | 180.0° | 120.1° |
| O5 | P1 | O7 | O8 | 180.0° | 120.0° |
| O5 | P1 | O6 | H18 | 180.0° | 60.0° |
| O5 | P1 | O7 | H19 | 180.0° | 179.9° |
| O6 | P1 | O7 | O8 | 180.0° | 119.9° |
| O6 | P1 | O7 | H19 | 180.0° | 59.9° |
| O7 | P1 | O6 | H18 | 180.0° | 60.0° |
| O8 | P1 | O6 | H18 | 0.0° | 179.9° |
| O8 | P1 | O7 | H19 | 0.0° | 60.0° |
