3JB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C04 | N1 | doub | 1.32Å | 1.33Å | Aromatic |
| C04 | N | sing | 1.32Å | 1.33Å | Aromatic |
| N1 | C1 | sing | 1.33Å | 1.32Å | Aromatic |
| N | C02 | doub | 1.33Å | 1.33Å | Aromatic |
| C1 | N3 | sing | 1.37Å | 1.36Å | Aromatic |
| C1 | C3 | doub | 1.41Å | 1.39Å | Aromatic |
| O1 | N4 | sing | 1.21Å | 1.41Å | Aromatic |
| O1 | C14 | sing | 1.34Å | 1.34Å | Aromatic |
| N4 | C16 | doub | 1.30Å | 1.30Å | Aromatic |
| N3 | C6 | sing | 1.37Å | 1.35Å | Aromatic |
| C02 | C3 | sing | 1.40Å | 1.42Å | Aromatic |
| C02 | N2 | sing | 1.38Å | 1.36Å | |
| C2 | C03 | sing | 1.53Å | 1.55Å | |
| C2 | N2 | sing | 1.47Å | 1.46Å | |
| C3 | C5 | sing | 1.47Å | 1.45Å | Aromatic |
| C14 | C | sing | 1.51Å | 1.48Å | |
| C14 | N5 | doub | 1.31Å | 1.29Å | Aromatic |
| C16 | C03 | sing | 1.51Å | 1.51Å | |
| C16 | N5 | sing | 1.34Å | 1.37Å | Aromatic |
| C6 | C5 | doub | 1.36Å | 1.38Å | Aromatic |
| C03 | O | sing | 1.43Å | 1.42Å | |
| N2 | C4 | sing | 1.47Å | 1.46Å | |
| C5 | C01 | sing | 1.48Å | 1.49Å | |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C01 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C01 | C06 | doub | 1.39Å | 1.39Å | Aromatic |
| O | C05 | sing | 1.43Å | 1.43Å | |
| C4 | C05 | sing | 1.53Å | 1.50Å | |
| C9 | C10 | doub | 1.40Å | 1.38Å | Aromatic |
| C06 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.43Å | 1.44Å | |
| C11 | N02 | trip | 1.14Å | 1.13Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C04 | H8 | sing | 1.08Å | 1.08Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C03 | H11 | sing | 1.09Å | 1.10Å | |
| C05 | H12 | sing | 1.09Å | 1.10Å | |
| C05 | H13 | sing | 1.09Å | 1.10Å | |
| C06 | H14 | sing | 1.08Å | 1.08Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C04 | N | 129.0° | 122.7° |
| C04 | N1 | C1 | 115.8° | 120.7° |
| N1 | C04 | H8 | 115.5° | 118.6° |
| C04 | N | C02 | 113.8° | 121.0° |
| N | C04 | H8 | 115.5° | 118.7° |
| N1 | C1 | N3 | 127.1° | 134.1° |
| N1 | C1 | C3 | 122.8° | 118.5° |
| N | C02 | C3 | 123.6° | 118.4° |
| N | C02 | N2 | 112.3° | 120.8° |
| N3 | C1 | C3 | 110.1° | 107.4° |
| C1 | N3 | C6 | 108.3° | 110.3° |
| C1 | N3 | H1 | 125.8° | 124.9° |
| C1 | C3 | C02 | 115.0° | 118.8° |
| C1 | C3 | C5 | 104.9° | 106.1° |
| N4 | O1 | C14 | 106.2° | 109.8° |
| O1 | N4 | C16 | 103.1° | 110.2° |
| O1 | C14 | C | 117.5° | 126.6° |
| O1 | C14 | N5 | 113.2° | 106.9° |
| N4 | C16 | C03 | 124.0° | 126.2° |
| N4 | C16 | N5 | 114.7° | 107.5° |
| N3 | C6 | C5 | 110.2° | 109.6° |
| C6 | N3 | H1 | 125.8° | 124.8° |
| N3 | C6 | H5 | 124.9° | 125.2° |
| C3 | C02 | N2 | 124.1° | 120.8° |
| C02 | C3 | C5 | 140.1° | 135.1° |
| C02 | N2 | C2 | 114.3° | 111.0° |
| C02 | N2 | C4 | 116.4° | 111.0° |
| C03 | C2 | N2 | 109.6° | 109.3° |
| C2 | C03 | C16 | 112.4° | 109.5° |
| C2 | C03 | O | 108.9° | 109.2° |
| C03 | C2 | H9 | 109.4° | 109.5° |
| C03 | C2 | H10 | 109.4° | 109.5° |
| C2 | C03 | H11 | 109.4° | 109.5° |
| C2 | N2 | C4 | 112.8° | 110.8° |
| N2 | C2 | H9 | 109.4° | 109.5° |
| N2 | C2 | H10 | 109.4° | 109.5° |
| C3 | C5 | C6 | 106.4° | 106.5° |
| C3 | C5 | C01 | 126.6° | 126.7° |
| C | C14 | N5 | 129.3° | 126.6° |
| C14 | C | H15 | 109.5° | 109.5° |
| C14 | C | H16 | 109.4° | 109.5° |
| C14 | C | H17 | 109.4° | 109.5° |
| C14 | N5 | C16 | 102.8° | 105.6° |
| C03 | C16 | N5 | 121.3° | 126.3° |
| C16 | C03 | O | 105.0° | 109.5° |
| C16 | C03 | H11 | 109.8° | 109.5° |
| C6 | C5 | C01 | 126.9° | 126.7° |
| C5 | C6 | H5 | 124.9° | 125.2° |
| C03 | O | C05 | 111.1° | 113.8° |
| O | C03 | H11 | 111.2° | 109.5° |
| N2 | C4 | C05 | 109.7° | 109.3° |
| N2 | C4 | H2 | 109.4° | 109.5° |
| N2 | C4 | H3 | 109.4° | 109.6° |
| C5 | C01 | C7 | 120.6° | 120.0° |
| C5 | C01 | C06 | 120.2° | 120.1° |
| C8 | C7 | C01 | 120.5° | 120.2° |
| C7 | C8 | C9 | 120.2° | 120.3° |
| C8 | C7 | H4 | 119.7° | 119.9° |
| C7 | C8 | H7 | 119.9° | 119.9° |
| C7 | C01 | C06 | 119.2° | 119.9° |
| C01 | C7 | H4 | 119.8° | 119.9° |
| C8 | C9 | C10 | 120.1° | 120.1° |
| C8 | C9 | H6 | 120.0° | 120.0° |
| C9 | C8 | H7 | 119.9° | 119.8° |
| C01 | C06 | C10 | 119.9° | 119.7° |
| C01 | C06 | H14 | 120.1° | 120.1° |
| O | C05 | C4 | 110.6° | 109.2° |
| O | C05 | H12 | 109.2° | 109.5° |
| O | C05 | H13 | 109.2° | 109.5° |
| C05 | C4 | H2 | 109.4° | 109.5° |
| C05 | C4 | H3 | 109.4° | 109.5° |
| C4 | C05 | H12 | 109.2° | 109.5° |
| C4 | C05 | H13 | 109.2° | 109.5° |
| C9 | C10 | C06 | 120.2° | 119.8° |
| C9 | C10 | C11 | 120.1° | 120.1° |
| C10 | C9 | H6 | 120.0° | 119.9° |
| C06 | C10 | C11 | 119.6° | 120.1° |
| C10 | C06 | H14 | 120.0° | 120.1° |
| C10 | C11 | N02 | 178.3° | 179.9° |
| H2 | C4 | H3 | 109.5° | 109.5° |
| H9 | C2 | H10 | 109.5° | 109.5° |
| H12 | C05 | H13 | 109.4° | 109.6° |
| H15 | C | H16 | 109.5° | 109.5° |
| H15 | C | H17 | 109.5° | 109.4° |
| H16 | C | H17 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C04 | N | H8 | 180.0° | 179.9° |
| N1 | C04 | N | C02 | 0.7° | 0.0° |
| C04 | N1 | C1 | N3 | 179.4° | 180.0° |
| C04 | N1 | C1 | C3 | 0.5° | 0.1° |
| N | C04 | N1 | C1 | 0.4° | 0.1° |
| C04 | N | C02 | C3 | 0.2° | 0.0° |
| C04 | N | C02 | N2 | 179.1° | 180.0° |
| N1 | C1 | N3 | C3 | 179.0° | 179.9° |
| N1 | C1 | N3 | C6 | 178.2° | 180.0° |
| N1 | C1 | C3 | C02 | 0.9° | 0.1° |
| N1 | C1 | C3 | C5 | 177.7° | 179.8° |
| N1 | C1 | N3 | H1 | 1.8° | 0.1° |
| C1 | N1 | C04 | H8 | 179.6° | 180.0° |
| N | C02 | C3 | C1 | 0.6° | 0.0° |
| N | C02 | C3 | N2 | 179.2° | 179.9° |
| N | C02 | N2 | C2 | 9.3° | 69.2° |
| N | C02 | C3 | C5 | 177.4° | 179.7° |
| N | C02 | N2 | C4 | 125.1° | 54.4° |
| C02 | N | C04 | H8 | 179.3° | 180.0° |
| C1 | N3 | C6 | H1 | 180.0° | 179.8° |
| N3 | C1 | C3 | C02 | 180.0° | 180.0° |
| N3 | C1 | C3 | C5 | 1.3° | 0.3° |
| C1 | N3 | C6 | C5 | 0.1° | 0.3° |
| C1 | N3 | C6 | H5 | 179.9° | 179.8° |
| C3 | C1 | N3 | C6 | 0.8° | 0.0° |
| C1 | C3 | C02 | C5 | 177.9° | 179.6° |
| C1 | C3 | C02 | N2 | 179.7° | 180.0° |
| C1 | C3 | C5 | C6 | 1.3° | 0.4° |
| C1 | C3 | C5 | C01 | 174.5° | 180.0° |
| C3 | C1 | N3 | H1 | 179.2° | 179.8° |
| N4 | O1 | C14 | C | 177.4° | 179.9° |
| N4 | O1 | C14 | N5 | 0.6° | 0.0° |
| O1 | N4 | C16 | C03 | 176.1° | 180.0° |
| O1 | N4 | C16 | N5 | 0.7° | 0.1° |
| C14 | O1 | N4 | C16 | 0.7° | 0.0° |
| O1 | C14 | C | N5 | 177.5° | 179.9° |
| O1 | C14 | N5 | C16 | 0.2° | 0.1° |
| O1 | C14 | C | H15 | 0.0° | 0.1° |
| O1 | C14 | C | H16 | 120.0° | 120.0° |
| O1 | C14 | C | H17 | 120.0° | 120.0° |
| N4 | C16 | C03 | C2 | 9.7° | 75.0° |
| N4 | C16 | N5 | C14 | 0.4° | 0.1° |
| N4 | C16 | C03 | N5 | 176.6° | 179.9° |
| N4 | C16 | C03 | O | 128.0° | 44.8° |
| N4 | C16 | C03 | H11 | 112.3° | 165.0° |
| N3 | C6 | C5 | C3 | 0.9° | 0.4° |
| N3 | C6 | C5 | H5 | 180.0° | 179.9° |
| N3 | C6 | C5 | C01 | 174.9° | 180.0° |
| C3 | C02 | N2 | C2 | 170.0° | 110.8° |
| C02 | C3 | C5 | C6 | 179.4° | 179.9° |
| C3 | C02 | N2 | C4 | 55.7° | 125.5° |
| C02 | C3 | C5 | C01 | 3.6° | 0.3° |
| C02 | N2 | C2 | C03 | 170.2° | 177.6° |
| C02 | N2 | C2 | C4 | 136.0° | 123.8° |
| N2 | C02 | C3 | C5 | 1.8° | 0.4° |
| C02 | N2 | C4 | C05 | 170.9° | 177.6° |
| C02 | N2 | C4 | H2 | 50.8° | 57.7° |
| C02 | N2 | C4 | H3 | 69.1° | 62.5° |
| C02 | N2 | C2 | H9 | 50.2° | 62.5° |
| C02 | N2 | C2 | H10 | 69.8° | 57.7° |
| C03 | C2 | N2 | H9 | 120.0° | 119.9° |
| C03 | C2 | N2 | H10 | 120.0° | 120.0° |
| C2 | C03 | C16 | O | 118.3° | 119.8° |
| C2 | C03 | C16 | H11 | 122.1° | 120.1° |
| C2 | C03 | C16 | N5 | 173.7° | 104.9° |
| C2 | C03 | O | H11 | 120.6° | 119.9° |
| C03 | C2 | N2 | C4 | 53.8° | 58.6° |
| C2 | C03 | O | C05 | 61.0° | 58.7° |
| C03 | C2 | H9 | H10 | 119.9° | 120.1° |
| N2 | C2 | C03 | C16 | 172.1° | 176.8° |
| N2 | C2 | C03 | O | 56.2° | 56.8° |
| C2 | N2 | C4 | C05 | 54.1° | 58.6° |
| C2 | N2 | C4 | H2 | 174.1° | 178.5° |
| C2 | N2 | C4 | H3 | 66.0° | 61.3° |
| N2 | C2 | H9 | H10 | 119.9° | 120.1° |
| N2 | C2 | C03 | H11 | 65.5° | 63.1° |
| C3 | C5 | C6 | C01 | 175.8° | 179.6° |
| C3 | C5 | C01 | C7 | 37.6° | 55.2° |
| C3 | C5 | C01 | C06 | 142.1° | 124.9° |
| C3 | C5 | C6 | H5 | 179.1° | 179.7° |
| C | C14 | N5 | C16 | 177.5° | 180.0° |
| C14 | C | H15 | H16 | 120.0° | 120.1° |
| C14 | C | H15 | H17 | 120.0° | 120.0° |
| C14 | C | H16 | H17 | 120.0° | 120.0° |
| C14 | N5 | C16 | C03 | 176.5° | 180.0° |
| N5 | C14 | C | H15 | 177.6° | 179.9° |
| N5 | C14 | C | H16 | 62.5° | 59.9° |
| N5 | C14 | C | H17 | 57.6° | 60.1° |
| C16 | C03 | O | H11 | 118.8° | 120.1° |
| C16 | C03 | O | C05 | 178.3° | 178.6° |
| C16 | C03 | C2 | H9 | 67.8° | 56.8° |
| C16 | C03 | C2 | H10 | 52.1° | 63.3° |
| N5 | C16 | C03 | O | 55.4° | 135.3° |
| N5 | C16 | C03 | H11 | 64.3° | 15.1° |
| C6 | C5 | C01 | C7 | 137.4° | 124.3° |
| C6 | C5 | C01 | C06 | 42.9° | 55.7° |
| C5 | C6 | N3 | H1 | 179.9° | 179.9° |
| C03 | O | C05 | C4 | 62.3° | 58.7° |
| O | C03 | C2 | H9 | 176.2° | 63.1° |
| O | C03 | C2 | H10 | 63.9° | 176.8° |
| C03 | O | C05 | H12 | 177.5° | 61.2° |
| C03 | O | C05 | H13 | 57.9° | 178.6° |
| N2 | C4 | C05 | O | 56.8° | 56.8° |
| N2 | C4 | C05 | H2 | 120.0° | 119.9° |
| N2 | C4 | C05 | H3 | 120.1° | 120.0° |
| N2 | C4 | H2 | H3 | 119.9° | 120.2° |
| C4 | N2 | C2 | H9 | 173.8° | 61.3° |
| C4 | N2 | C2 | H10 | 66.2° | 178.6° |
| N2 | C4 | C05 | H12 | 177.0° | 63.1° |
| N2 | C4 | C05 | H13 | 63.4° | 176.8° |
| C5 | C01 | C7 | C8 | 179.8° | 180.0° |
| C5 | C01 | C7 | C06 | 179.7° | 179.9° |
| C5 | C01 | C06 | C10 | 179.3° | 180.0° |
| C5 | C01 | C7 | H4 | 0.2° | 0.3° |
| C01 | C5 | C6 | H5 | 5.1° | 0.1° |
| C5 | C01 | C06 | H14 | 0.7° | 0.1° |
| C8 | C7 | C01 | H4 | 180.0° | 179.7° |
| C7 | C8 | C9 | H7 | 180.0° | 180.0° |
| C8 | C7 | C01 | C06 | 0.2° | 0.0° |
| C7 | C8 | C9 | C10 | 0.4° | 0.0° |
| C7 | C8 | C9 | H6 | 179.6° | 180.0° |
| C01 | C7 | C8 | C9 | 0.2° | 0.0° |
| C7 | C01 | C06 | C10 | 0.4° | 0.1° |
| C01 | C7 | C8 | H7 | 179.9° | 180.0° |
| C7 | C01 | C06 | H14 | 179.6° | 180.0° |
| C8 | C9 | C10 | H6 | 180.0° | 180.0° |
| C8 | C9 | C10 | C06 | 1.0° | 0.0° |
| C8 | C9 | C10 | C11 | 176.3° | 180.0° |
| C9 | C8 | C7 | H4 | 179.9° | 179.7° |
| C01 | C06 | C10 | C9 | 0.9° | 0.1° |
| C01 | C06 | C10 | H14 | 180.0° | 179.9° |
| C01 | C06 | C10 | C11 | 176.3° | 180.0° |
| C06 | C01 | C7 | H4 | 179.9° | 179.7° |
| O | C05 | C4 | H12 | 120.2° | 119.9° |
| O | C05 | C4 | H13 | 120.2° | 119.9° |
| O | C05 | C4 | H2 | 176.8° | 176.8° |
| O | C05 | C4 | H3 | 63.3° | 63.1° |
| C05 | O | C03 | H11 | 59.6° | 61.2° |
| O | C05 | H12 | H13 | 119.5° | 120.2° |
| C05 | C4 | H2 | H3 | 119.9° | 120.0° |
| C4 | C05 | H12 | H13 | 119.5° | 120.1° |
| C9 | C10 | C06 | C11 | 177.3° | 179.9° |
| C9 | C10 | C11 | N02 | 38.4° | 8.7° |
| C10 | C9 | C8 | H7 | 179.6° | 180.0° |
| C9 | C10 | C06 | H14 | 179.1° | 180.0° |
| C06 | C10 | C11 | N02 | 138.9° | 171.3° |
| C06 | C10 | C9 | H6 | 179.0° | 180.0° |
| C11 | C10 | C9 | H6 | 3.7° | 0.0° |
| C11 | C10 | C06 | H14 | 3.7° | 0.1° |
| H1 | N3 | C6 | H5 | 0.1° | 0.0° |
| H2 | C4 | C05 | H12 | 63.0° | 56.9° |
| H2 | C4 | C05 | H13 | 56.6° | 63.3° |
| H3 | C4 | C05 | H12 | 56.9° | 177.0° |
| H3 | C4 | C05 | H13 | 176.5° | 56.8° |
| H4 | C7 | C8 | H7 | 0.1° | 0.3° |
| H6 | C9 | C8 | H7 | 0.5° | 0.0° |
| H9 | C2 | C03 | H11 | 54.5° | 177.0° |
| H10 | C2 | C03 | H11 | 174.4° | 56.9° |
| H15 | C | H16 | H17 | 120.0° | 119.9° |
