A1JWP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.47Å | 1.45Å | |
| O1 | C2 | doub | 1.21Å | 1.25Å | |
| N1 | C2 | sing | 1.35Å | 1.34Å | |
| N6 | C15 | sing | 1.36Å | 1.36Å | Aromatic |
| N6 | C14 | sing | 1.38Å | 1.36Å | Aromatic |
| C15 | N7 | doub | 1.30Å | 1.32Å | Aromatic |
| C2 | C3 | sing | 1.51Å | 1.53Å | |
| C14 | N5 | sing | 1.32Å | 1.32Å | Aromatic |
| C14 | C16 | doub | 1.41Å | 1.39Å | Aromatic |
| N7 | C16 | sing | 1.35Å | 1.39Å | Aromatic |
| N5 | C13 | doub | 1.32Å | 1.32Å | Aromatic |
| C16 | C10 | sing | 1.41Å | 1.42Å | Aromatic |
| C13 | C11 | sing | 1.39Å | 1.45Å | Aromatic |
| O3 | C8 | doub | 1.22Å | 1.22Å | |
| C10 | C11 | doub | 1.40Å | 1.41Å | Aromatic |
| C10 | C9 | sing | 1.47Å | 1.50Å | |
| O4 | C9 | doub | 1.22Å | 1.24Å | |
| C11 | O5 | sing | 1.36Å | 1.36Å | |
| C9 | N4 | sing | 1.35Å | 1.33Å | |
| C12 | O5 | sing | 1.43Å | 1.44Å | |
| N4 | C3 | sing | 1.46Å | 1.44Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C8 | N3 | sing | 1.35Å | 1.36Å | |
| C8 | N2 | sing | 1.35Å | 1.38Å | |
| N3 | C7 | sing | 1.35Å | 1.38Å | |
| C4 | N2 | sing | 1.46Å | 1.47Å | |
| N2 | C5 | sing | 1.37Å | 1.36Å | |
| C7 | O2 | doub | 1.22Å | 1.22Å | |
| C7 | C6 | sing | 1.42Å | 1.43Å | |
| C5 | C6 | doub | 1.35Å | 1.32Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| N3 | H10 | sing | 0.97Å | 1.00Å | |
| N4 | H11 | sing | 0.97Å | 1.00Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.08Å | 1.08Å | |
| N6 | H16 | sing | 0.97Å | 1.00Å | |
| C15 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C2 | 122.9° | 120.0° |
| N1 | C1 | H1 | 109.5° | 109.5° |
| N1 | C1 | H2 | 109.5° | 109.5° |
| N1 | C1 | H3 | 109.5° | 109.5° |
| C1 | N1 | H5 | 118.5° | 120.0° |
| O1 | C2 | N1 | 124.7° | 120.0° |
| O1 | C2 | C3 | 119.1° | 120.0° |
| N1 | C2 | C3 | 116.1° | 120.0° |
| C2 | N1 | H5 | 118.6° | 120.0° |
| C15 | N6 | C14 | 105.6° | 107.3° |
| N6 | C15 | N7 | 114.1° | 110.0° |
| C15 | N6 | H16 | 127.2° | 126.4° |
| N6 | C15 | H17 | 123.0° | 125.0° |
| N6 | C14 | N5 | 127.8° | 133.7° |
| N6 | C14 | C16 | 106.9° | 105.7° |
| C14 | N6 | H16 | 127.2° | 126.4° |
| C15 | N7 | C16 | 104.0° | 109.7° |
| N7 | C15 | H17 | 122.9° | 125.0° |
| C2 | C3 | N4 | 106.5° | 109.5° |
| C2 | C3 | C4 | 112.8° | 109.5° |
| C2 | C3 | H4 | 108.3° | 109.5° |
| N5 | C14 | C16 | 125.3° | 120.6° |
| C14 | N5 | C13 | 116.6° | 122.1° |
| C14 | C16 | N7 | 109.5° | 107.3° |
| C14 | C16 | C10 | 120.5° | 118.9° |
| N7 | C16 | C10 | 130.0° | 133.8° |
| N5 | C13 | C11 | 123.4° | 121.4° |
| N5 | C13 | H15 | 118.3° | 119.3° |
| C16 | C10 | C11 | 114.7° | 117.8° |
| C16 | C10 | C9 | 118.3° | 121.1° |
| C13 | C11 | C10 | 119.4° | 119.2° |
| C13 | C11 | O5 | 122.6° | 120.4° |
| C11 | C13 | H15 | 118.3° | 119.3° |
| O3 | C8 | N3 | 121.9° | 119.5° |
| O3 | C8 | N2 | 124.2° | 119.6° |
| C11 | C10 | C9 | 127.0° | 121.1° |
| C10 | C11 | O5 | 118.0° | 120.4° |
| C10 | C9 | O4 | 121.8° | 120.0° |
| C10 | C9 | N4 | 117.9° | 120.1° |
| O4 | C9 | N4 | 120.2° | 120.0° |
| C11 | O5 | C12 | 119.7° | 117.0° |
| C9 | N4 | C3 | 120.0° | 120.0° |
| C9 | N4 | H11 | 120.0° | 119.9° |
| O5 | C12 | H12 | 109.5° | 109.5° |
| O5 | C12 | H13 | 109.5° | 109.4° |
| O5 | C12 | H14 | 109.5° | 109.5° |
| N4 | C3 | C4 | 111.5° | 109.5° |
| N4 | C3 | H4 | 109.5° | 109.5° |
| C3 | N4 | H11 | 120.0° | 120.0° |
| C3 | C4 | N2 | 109.1° | 109.5° |
| C4 | C3 | H4 | 108.2° | 109.4° |
| C3 | C4 | H8 | 109.5° | 109.5° |
| C3 | C4 | H9 | 109.6° | 109.5° |
| N3 | C8 | N2 | 113.8° | 120.9° |
| C8 | N3 | C7 | 127.0° | 120.3° |
| C8 | N3 | H10 | 116.5° | 119.9° |
| C8 | N2 | C4 | 117.9° | 119.6° |
| C8 | N2 | C5 | 122.4° | 120.6° |
| N3 | C7 | O2 | 119.1° | 120.3° |
| N3 | C7 | C6 | 114.9° | 119.4° |
| C7 | N3 | H10 | 116.5° | 119.9° |
| C4 | N2 | C5 | 119.6° | 119.7° |
| N2 | C4 | H8 | 109.6° | 109.5° |
| N2 | C4 | H9 | 109.6° | 109.5° |
| N2 | C5 | C6 | 122.5° | 119.7° |
| N2 | C5 | H7 | 118.7° | 120.1° |
| O2 | C7 | C6 | 126.0° | 120.3° |
| C7 | C6 | C5 | 119.3° | 119.1° |
| C7 | C6 | H6 | 120.4° | 120.4° |
| C5 | C6 | H6 | 120.3° | 120.4° |
| C6 | C5 | H7 | 118.7° | 120.2° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.4° | 109.4° |
| H8 | C4 | H9 | 109.4° | 109.4° |
| H12 | C12 | H13 | 109.5° | 109.4° |
| H12 | C12 | H14 | 109.4° | 109.5° |
| H13 | C12 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C2 | O1 | 6.9° | 0.0° |
| C1 | N1 | C2 | H5 | 180.0° | 180.0° |
| C1 | N1 | C2 | C3 | 177.0° | 180.0° |
| N1 | C1 | H1 | H2 | 120.0° | 120.0° |
| N1 | C1 | H1 | H3 | 120.0° | 120.0° |
| N1 | C1 | H2 | H3 | 120.0° | 120.0° |
| O1 | C2 | N1 | C3 | 176.1° | 180.0° |
| O1 | C2 | C3 | N4 | 30.7° | 0.0° |
| O1 | C2 | C3 | C4 | 91.9° | 120.0° |
| O1 | C2 | C3 | H4 | 148.3° | 120.0° |
| O1 | C2 | N1 | H5 | 173.1° | 180.0° |
| N1 | C2 | C3 | N4 | 145.7° | 180.0° |
| N1 | C2 | C3 | C4 | 91.8° | 59.9° |
| C2 | N1 | C1 | H1 | 180.0° | 180.0° |
| C2 | N1 | C1 | H2 | 60.0° | 60.0° |
| C2 | N1 | C1 | H3 | 60.0° | 60.0° |
| N1 | C2 | C3 | H4 | 28.0° | 60.0° |
| C15 | N6 | C14 | H16 | 180.0° | 179.9° |
| N6 | C15 | N7 | H17 | 180.0° | 180.0° |
| C15 | N6 | C14 | N5 | 179.7° | 180.0° |
| C15 | N6 | C14 | C16 | 0.2° | 0.3° |
| N6 | C15 | N7 | C16 | 1.1° | 0.3° |
| C14 | N6 | C15 | N7 | 0.6° | 0.0° |
| N6 | C14 | N5 | C16 | 179.4° | 179.7° |
| N6 | C14 | C16 | N7 | 0.9° | 0.5° |
| N6 | C14 | N5 | C13 | 178.6° | 180.0° |
| N6 | C14 | C16 | C10 | 179.5° | 179.6° |
| C14 | N6 | C15 | H17 | 179.4° | 179.9° |
| C15 | N7 | C16 | C14 | 1.2° | 0.5° |
| C15 | N7 | C16 | C10 | 179.7° | 179.4° |
| N7 | C15 | N6 | H16 | 179.4° | 180.0° |
| C2 | C3 | N4 | C9 | 79.0° | 85.0° |
| C2 | C3 | N4 | C4 | 123.4° | 120.1° |
| C2 | C3 | N4 | H4 | 116.9° | 120.0° |
| C2 | C3 | C4 | H4 | 119.9° | 120.0° |
| C2 | C3 | C4 | N2 | 58.9° | 175.0° |
| C3 | C2 | N1 | H5 | 3.0° | 0.0° |
| C2 | C3 | C4 | H8 | 178.8° | 55.0° |
| C2 | C3 | C4 | H9 | 61.1° | 64.9° |
| C2 | C3 | N4 | H11 | 101.0° | 95.0° |
| N5 | C14 | C16 | N7 | 179.6° | 179.8° |
| N5 | C14 | C16 | C10 | 0.9° | 0.6° |
| C14 | N5 | C13 | C11 | 2.5° | 0.1° |
| C14 | N5 | C13 | H15 | 177.5° | 180.0° |
| N5 | C14 | N6 | H16 | 0.3° | 0.1° |
| C14 | C16 | N7 | C10 | 178.5° | 179.0° |
| C16 | C14 | N5 | C13 | 0.8° | 0.3° |
| C14 | C16 | C10 | C11 | 1.0° | 0.6° |
| C14 | C16 | C10 | C9 | 179.4° | 179.7° |
| C16 | C14 | N6 | H16 | 179.8° | 179.8° |
| N7 | C16 | C10 | C11 | 179.3° | 179.5° |
| N7 | C16 | C10 | C9 | 1.1° | 0.9° |
| C16 | N7 | C15 | H17 | 178.9° | 179.8° |
| N5 | C13 | C11 | H15 | 180.0° | 179.9° |
| N5 | C13 | C11 | C10 | 2.4° | 0.0° |
| N5 | C13 | C11 | O5 | 178.8° | 180.0° |
| C16 | C10 | C11 | C13 | 0.6° | 0.3° |
| C16 | C10 | C11 | C9 | 179.6° | 179.6° |
| C16 | C10 | C9 | O4 | 6.6° | 90.4° |
| C16 | C10 | C11 | O5 | 179.4° | 179.7° |
| C16 | C10 | C9 | N4 | 176.7° | 89.7° |
| C13 | C11 | C10 | O5 | 178.9° | 180.0° |
| C13 | C11 | C10 | C9 | 179.1° | 179.9° |
| C13 | C11 | O5 | C12 | 6.4° | 0.0° |
| O3 | C8 | N3 | N2 | 178.5° | 180.0° |
| O3 | C8 | N3 | C7 | 178.4° | 180.0° |
| O3 | C8 | N2 | C4 | 4.8° | 0.0° |
| O3 | C8 | N2 | C5 | 179.5° | 179.7° |
| O3 | C8 | N3 | H10 | 1.6° | 0.0° |
| C11 | C10 | C9 | O4 | 173.8° | 90.0° |
| C11 | C10 | C9 | N4 | 3.0° | 89.9° |
| C10 | C11 | O5 | C12 | 174.7° | 179.9° |
| C10 | C11 | C13 | H15 | 177.6° | 179.9° |
| C10 | C9 | O4 | N4 | 176.7° | 179.9° |
| C9 | C10 | C11 | O5 | 0.2° | 0.1° |
| C10 | C9 | N4 | C3 | 178.5° | 180.0° |
| C10 | C9 | N4 | H11 | 1.5° | 0.0° |
| O4 | C9 | N4 | C3 | 1.7° | 0.0° |
| O4 | C9 | N4 | H11 | 178.3° | 180.0° |
| C11 | O5 | C12 | H12 | 180.0° | 180.0° |
| C11 | O5 | C12 | H13 | 60.0° | 60.1° |
| C11 | O5 | C12 | H14 | 60.0° | 60.0° |
| O5 | C11 | C13 | H15 | 1.2° | 0.0° |
| C9 | N4 | C3 | H11 | 180.0° | 180.0° |
| C9 | N4 | C3 | C4 | 157.6° | 154.9° |
| C9 | N4 | C3 | H4 | 37.9° | 35.0° |
| O5 | C12 | H12 | H13 | 120.0° | 119.9° |
| O5 | C12 | H12 | H14 | 120.0° | 120.1° |
| O5 | C12 | H13 | H14 | 120.0° | 120.1° |
| N4 | C3 | C4 | H4 | 120.4° | 120.0° |
| N4 | C3 | C4 | N2 | 178.6° | 54.9° |
| N4 | C3 | C4 | H8 | 61.5° | 65.1° |
| N4 | C3 | C4 | H9 | 58.6° | 175.1° |
| C3 | C4 | N2 | C8 | 91.4° | 89.8° |
| C3 | C4 | N2 | H8 | 119.9° | 120.0° |
| C3 | C4 | N2 | H9 | 120.0° | 120.1° |
| C3 | C4 | N2 | C5 | 84.4° | 89.9° |
| C3 | C4 | H8 | H9 | 120.1° | 120.0° |
| C4 | C3 | N4 | H11 | 22.4° | 25.0° |
| C8 | N3 | C7 | H10 | 180.0° | 180.0° |
| N3 | C8 | N2 | C4 | 176.7° | 180.0° |
| N3 | C8 | N2 | C5 | 1.1° | 0.3° |
| C8 | N3 | C7 | O2 | 178.6° | 180.0° |
| C8 | N3 | C7 | C6 | 0.4° | 0.2° |
| N2 | C8 | N3 | C7 | 0.1° | 0.0° |
| C8 | N2 | C4 | C5 | 175.8° | 179.7° |
| C8 | N2 | C5 | C6 | 2.0° | 0.3° |
| C8 | N2 | C5 | H7 | 177.9° | 179.8° |
| C8 | N2 | C4 | H8 | 148.6° | 150.2° |
| C8 | N2 | C4 | H9 | 28.5° | 30.3° |
| N2 | C8 | N3 | H10 | 179.9° | 180.0° |
| N3 | C7 | O2 | C6 | 178.9° | 179.8° |
| N3 | C7 | C6 | C5 | 0.5° | 0.2° |
| N3 | C7 | C6 | H6 | 179.5° | 179.8° |
| C4 | N2 | C5 | C6 | 177.6° | 180.0° |
| N2 | C4 | C3 | H4 | 61.0° | 65.0° |
| C4 | N2 | C5 | H7 | 2.3° | 0.1° |
| N2 | C4 | H8 | H9 | 120.2° | 120.0° |
| N2 | C5 | C6 | C7 | 1.7° | 0.1° |
| N2 | C5 | C6 | H7 | 180.0° | 179.9° |
| N2 | C5 | C6 | H6 | 178.3° | 180.0° |
| C5 | N2 | C4 | H8 | 35.6° | 30.1° |
| C5 | N2 | C4 | H9 | 155.7° | 150.0° |
| O2 | C7 | C6 | C5 | 179.4° | 180.0° |
| O2 | C7 | C6 | H6 | 0.5° | 0.0° |
| O2 | C7 | N3 | H10 | 1.4° | 0.1° |
| C7 | C6 | C5 | H6 | 180.0° | 180.0° |
| C7 | C6 | C5 | H7 | 178.3° | 180.0° |
| C6 | C7 | N3 | H10 | 179.6° | 179.8° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | N1 | H5 | 0.0° | 0.0° |
| H2 | C1 | N1 | H5 | 120.0° | 120.0° |
| H3 | C1 | N1 | H5 | 120.0° | 120.0° |
| H4 | C3 | C4 | H8 | 58.9° | 175.0° |
| H4 | C3 | C4 | H9 | 179.0° | 55.1° |
| H4 | C3 | N4 | H11 | 142.1° | 145.0° |
| H6 | C6 | C5 | H7 | 1.7° | 0.0° |
| H12 | C12 | H13 | H14 | 120.0° | 120.0° |
| H16 | N6 | C15 | H17 | 0.6° | 0.0° |
