NL1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | N5 | sing | 1.47Å | 1.47Å | |
| C10 | C11 | sing | 1.53Å | 1.58Å | |
| N5 | C9 | sing | 1.47Å | 1.48Å | |
| C9 | C8 | sing | 1.53Å | 1.59Å | |
| C11 | C7 | sing | 1.53Å | 1.49Å | |
| C7 | C8 | sing | 1.53Å | 1.54Å | |
| C7 | N4 | sing | 1.46Å | 1.48Å | |
| O2 | C6 | doub | 1.21Å | 1.21Å | |
| N4 | C6 | sing | 1.35Å | 1.32Å | |
| C6 | C5 | sing | 1.51Å | 1.55Å | |
| C12 | C13 | doub | 1.34Å | 1.36Å | Aromatic |
| C12 | N3 | sing | 1.37Å | 1.41Å | Aromatic |
| C5 | N3 | sing | 1.47Å | 1.44Å | |
| C13 | C14 | sing | 1.47Å | 1.44Å | Aromatic |
| N3 | C4 | sing | 1.37Å | 1.33Å | Aromatic |
| C14 | C4 | doub | 1.41Å | 1.44Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | N2 | sing | 1.33Å | 1.37Å | Aromatic |
| C15 | C2 | doub | 1.40Å | 1.37Å | Aromatic |
| N2 | C3 | doub | 1.31Å | 1.34Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.48Å | 1.47Å | |
| O1 | C1 | doub | 1.22Å | 1.26Å | |
| C1 | N1 | sing | 1.35Å | 1.31Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| N4 | H6 | sing | 0.97Å | 1.00Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| N5 | H12 | sing | 1.01Å | 1.00Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.08Å | 1.08Å | |
| C13 | H18 | sing | 1.08Å | 1.08Å | |
| C15 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N5 | C10 | C11 | 108.0° | 109.5° |
| C10 | N5 | C9 | 116.3° | 111.2° |
| C10 | N5 | H12 | 107.7° | 111.0° |
| N5 | C10 | H13 | 109.8° | 109.5° |
| N5 | C10 | H14 | 109.8° | 109.4° |
| C10 | C11 | C7 | 108.2° | 109.3° |
| C11 | C10 | H13 | 109.8° | 109.5° |
| C11 | C10 | H14 | 109.8° | 109.5° |
| C10 | C11 | H16 | 109.8° | 109.5° |
| C10 | C11 | H15 | 109.8° | 109.5° |
| N5 | C9 | C8 | 110.1° | 109.5° |
| N5 | C9 | H11 | 109.3° | 109.4° |
| N5 | C9 | H10 | 109.3° | 109.5° |
| C9 | N5 | H12 | 107.8° | 111.0° |
| C9 | C8 | C7 | 110.6° | 109.3° |
| C9 | C8 | H8 | 109.2° | 109.5° |
| C9 | C8 | H9 | 109.2° | 109.5° |
| C8 | C9 | H11 | 109.3° | 109.5° |
| C8 | C9 | H10 | 109.3° | 109.5° |
| C11 | C7 | C8 | 108.4° | 109.1° |
| C11 | C7 | N4 | 112.9° | 109.5° |
| C11 | C7 | H7 | 108.0° | 109.6° |
| C7 | C11 | H16 | 109.8° | 109.5° |
| C7 | C11 | H15 | 109.8° | 109.5° |
| C8 | C7 | N4 | 111.8° | 109.6° |
| C8 | C7 | H7 | 107.4° | 109.5° |
| C7 | C8 | H8 | 109.2° | 109.5° |
| C7 | C8 | H9 | 109.2° | 109.5° |
| C7 | N4 | C6 | 125.9° | 120.0° |
| C7 | N4 | H6 | 117.0° | 120.0° |
| N4 | C7 | H7 | 108.1° | 109.5° |
| O2 | C6 | N4 | 120.2° | 120.0° |
| O2 | C6 | C5 | 121.5° | 120.0° |
| N4 | C6 | C5 | 118.1° | 120.0° |
| C6 | N4 | H6 | 117.0° | 120.0° |
| C6 | C5 | N3 | 109.1° | 109.5° |
| C6 | C5 | H5 | 109.6° | 109.5° |
| C6 | C5 | H4 | 109.6° | 109.4° |
| C13 | C12 | N3 | 109.6° | 109.9° |
| C12 | C13 | C14 | 106.1° | 106.8° |
| C13 | C12 | H17 | 125.2° | 125.1° |
| C12 | C13 | H18 | 127.0° | 126.6° |
| C12 | N3 | C5 | 123.8° | 124.9° |
| C12 | N3 | C4 | 110.0° | 110.1° |
| N3 | C12 | H17 | 125.2° | 125.0° |
| C5 | N3 | C4 | 125.5° | 125.0° |
| N3 | C5 | H5 | 109.6° | 109.5° |
| N3 | C5 | H4 | 109.6° | 109.4° |
| C13 | C14 | C4 | 107.2° | 106.2° |
| C13 | C14 | C15 | 136.0° | 134.2° |
| C14 | C13 | H18 | 127.0° | 126.6° |
| N3 | C4 | C14 | 107.0° | 107.0° |
| N3 | C4 | N2 | 126.9° | 133.0° |
| C4 | C14 | C15 | 116.6° | 119.6° |
| C14 | C4 | N2 | 125.7° | 120.1° |
| C14 | C15 | C2 | 118.9° | 117.9° |
| C14 | C15 | H19 | 120.5° | 121.0° |
| C4 | N2 | C3 | 112.7° | 121.9° |
| C15 | C2 | C3 | 120.0° | 119.1° |
| C15 | C2 | C1 | 115.2° | 120.5° |
| C2 | C15 | H19 | 120.5° | 121.1° |
| N2 | C3 | C2 | 125.9° | 121.3° |
| N2 | C3 | H3 | 117.1° | 119.3° |
| C3 | C2 | C1 | 124.8° | 120.4° |
| C2 | C3 | H3 | 117.0° | 119.3° |
| C2 | C1 | O1 | 122.1° | 120.0° |
| C2 | C1 | N1 | 115.8° | 120.1° |
| O1 | C1 | N1 | 121.8° | 120.0° |
| C1 | N1 | H1 | 120.0° | 120.1° |
| C1 | N1 | H2 | 120.0° | 120.0° |
| H1 | N1 | H2 | 120.0° | 119.9° |
| H5 | C5 | H4 | 109.5° | 109.5° |
| H8 | C8 | H9 | 109.5° | 109.5° |
| H11 | C9 | H10 | 109.5° | 109.4° |
| H13 | C10 | H14 | 109.5° | 109.4° |
| H16 | C11 | H15 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N5 | C10 | C11 | H13 | 119.8° | 120.1° |
| N5 | C10 | C11 | H14 | 119.7° | 120.0° |
| C10 | N5 | C9 | H12 | 121.0° | 124.1° |
| C10 | N5 | C9 | C8 | 50.3° | 61.7° |
| N5 | C10 | C11 | C7 | 63.2° | 59.2° |
| C10 | N5 | C9 | H11 | 170.4° | 58.3° |
| C10 | N5 | C9 | H10 | 69.8° | 178.2° |
| N5 | C10 | H13 | H14 | 120.7° | 120.0° |
| N5 | C10 | C11 | H16 | 177.0° | 60.7° |
| N5 | C10 | C11 | H15 | 56.5° | 179.1° |
| C11 | C10 | N5 | C9 | 56.7° | 61.8° |
| C10 | C11 | C7 | H16 | 119.8° | 120.0° |
| C10 | C11 | C7 | H15 | 119.8° | 119.9° |
| C10 | C11 | C7 | C8 | 65.7° | 57.7° |
| C10 | C11 | C7 | N4 | 169.9° | 177.6° |
| C10 | C11 | C7 | H7 | 50.4° | 62.2° |
| C11 | C10 | N5 | H12 | 64.3° | 62.3° |
| C11 | C10 | H13 | H14 | 120.7° | 120.0° |
| C10 | C11 | H16 | H15 | 120.6° | 120.1° |
| N5 | C9 | C8 | H11 | 120.1° | 120.0° |
| N5 | C9 | C8 | H10 | 120.1° | 120.0° |
| N5 | C9 | C8 | C7 | 49.3° | 59.2° |
| N5 | C9 | C8 | H8 | 70.9° | 179.2° |
| N5 | C9 | C8 | H9 | 169.5° | 60.8° |
| N5 | C9 | H11 | H10 | 119.7° | 119.9° |
| C9 | N5 | C10 | H13 | 63.1° | 58.3° |
| C9 | N5 | C10 | H14 | 176.5° | 178.3° |
| C9 | C8 | C7 | C11 | 59.1° | 57.7° |
| C9 | C8 | C7 | H8 | 120.2° | 120.0° |
| C9 | C8 | C7 | H9 | 120.2° | 120.0° |
| C9 | C8 | C7 | N4 | 175.8° | 177.5° |
| C9 | C8 | C7 | H7 | 57.4° | 62.3° |
| C9 | C8 | H8 | H9 | 119.5° | 120.1° |
| C8 | C9 | H11 | H10 | 119.7° | 120.0° |
| C8 | C9 | N5 | H12 | 70.7° | 62.4° |
| C11 | C7 | C8 | N4 | 125.1° | 119.9° |
| C11 | C7 | C8 | H7 | 116.5° | 119.9° |
| C11 | C7 | N4 | H7 | 119.4° | 120.2° |
| C11 | C7 | N4 | C6 | 164.1° | 85.4° |
| C11 | C7 | N4 | H6 | 15.9° | 94.7° |
| C11 | C7 | C8 | H8 | 61.1° | 177.6° |
| C11 | C7 | C8 | H9 | 179.3° | 62.3° |
| C7 | C11 | C10 | H13 | 56.5° | 60.8° |
| C7 | C11 | C10 | H14 | 177.0° | 179.2° |
| C7 | C11 | H16 | H15 | 120.6° | 120.1° |
| C8 | C7 | N4 | H7 | 118.0° | 120.2° |
| C8 | C7 | N4 | C6 | 73.3° | 155.0° |
| C8 | C7 | N4 | H6 | 106.7° | 24.9° |
| C7 | C8 | H8 | H9 | 119.5° | 120.1° |
| C7 | C8 | C9 | H11 | 169.5° | 60.8° |
| C7 | C8 | C9 | H10 | 70.8° | 179.2° |
| C8 | C7 | C11 | H16 | 174.5° | 62.3° |
| C8 | C7 | C11 | H15 | 54.1° | 177.6° |
| C7 | N4 | C6 | O2 | 4.9° | 0.0° |
| C7 | N4 | C6 | H6 | 180.0° | 179.9° |
| C7 | N4 | C6 | C5 | 169.7° | 179.9° |
| N4 | C7 | C8 | H8 | 64.0° | 62.5° |
| N4 | C7 | C8 | H9 | 55.6° | 57.5° |
| N4 | C7 | C11 | H16 | 50.1° | 57.6° |
| N4 | C7 | C11 | H15 | 70.3° | 62.5° |
| O2 | C6 | N4 | C5 | 174.6° | 180.0° |
| O2 | C6 | C5 | N3 | 12.2° | 0.1° |
| O2 | C6 | C5 | H5 | 107.7° | 120.0° |
| O2 | C6 | C5 | H4 | 132.1° | 120.0° |
| O2 | C6 | N4 | H6 | 175.1° | 180.0° |
| N4 | C6 | C5 | N3 | 173.3° | 180.0° |
| N4 | C6 | C5 | H5 | 66.8° | 60.0° |
| N4 | C6 | C5 | H4 | 53.4° | 60.0° |
| C6 | N4 | C7 | H7 | 44.7° | 34.8° |
| C6 | C5 | N3 | C12 | 92.3° | 95.0° |
| C6 | C5 | N3 | H5 | 119.9° | 120.0° |
| C6 | C5 | N3 | H4 | 119.9° | 119.9° |
| C6 | C5 | N3 | C4 | 77.1° | 85.0° |
| C6 | C5 | H5 | H4 | 120.2° | 120.0° |
| C5 | C6 | N4 | H6 | 10.3° | 0.0° |
| C13 | C12 | N3 | H17 | 180.0° | 180.0° |
| C13 | C12 | N3 | C5 | 170.6° | 179.9° |
| C12 | C13 | C14 | H18 | 180.0° | 179.9° |
| C13 | C12 | N3 | C4 | 0.3° | 0.0° |
| C12 | C13 | C14 | C4 | 4.4° | 0.0° |
| C12 | C13 | C14 | C15 | 178.8° | 179.7° |
| C12 | N3 | C5 | C4 | 169.5° | 180.0° |
| N3 | C12 | C13 | C14 | 2.6° | 0.0° |
| C12 | N3 | C4 | C14 | 3.1° | 0.0° |
| C12 | N3 | C4 | N2 | 176.2° | 180.0° |
| C12 | N3 | C5 | H5 | 27.6° | 25.0° |
| C12 | N3 | C5 | H4 | 147.7° | 145.1° |
| N3 | C12 | C13 | H18 | 177.4° | 179.9° |
| C5 | N3 | C4 | C14 | 167.6° | 180.0° |
| C5 | N3 | C4 | N2 | 5.5° | 0.1° |
| N3 | C5 | H5 | H4 | 120.2° | 120.0° |
| C5 | N3 | C12 | H17 | 9.4° | 0.0° |
| C13 | C14 | C4 | N3 | 4.6° | 0.0° |
| C13 | C14 | C4 | C15 | 175.6° | 179.7° |
| C13 | C14 | C4 | N2 | 177.8° | 180.0° |
| C13 | C14 | C15 | C2 | 178.9° | 179.8° |
| C14 | C13 | C12 | H17 | 177.4° | 180.0° |
| C13 | C14 | C15 | H19 | 1.1° | 0.1° |
| N3 | C4 | C14 | N2 | 173.2° | 180.0° |
| N3 | C4 | C14 | C15 | 179.7° | 179.7° |
| N3 | C4 | N2 | C3 | 176.5° | 180.0° |
| C4 | N3 | C5 | H5 | 163.0° | 155.0° |
| C4 | N3 | C5 | H4 | 42.8° | 35.0° |
| C4 | N3 | C12 | H17 | 179.7° | 180.0° |
| C4 | C14 | C15 | C2 | 4.9° | 0.5° |
| C14 | C4 | N2 | C3 | 4.7° | 0.0° |
| C4 | C14 | C13 | H18 | 175.6° | 179.9° |
| C4 | C14 | C15 | H19 | 175.1° | 179.7° |
| C15 | C14 | C4 | N2 | 6.5° | 0.3° |
| C14 | C15 | C2 | H19 | 180.0° | 179.8° |
| C14 | C15 | C2 | C3 | 2.4° | 0.5° |
| C14 | C15 | C2 | C1 | 176.7° | 179.7° |
| C15 | C14 | C13 | H18 | 1.2° | 0.4° |
| C4 | N2 | C3 | C2 | 1.7° | 0.0° |
| C4 | N2 | C3 | H3 | 178.3° | 180.0° |
| C15 | C2 | C3 | N2 | 0.6° | 0.3° |
| C15 | C2 | C3 | C1 | 179.0° | 179.7° |
| C15 | C2 | C1 | O1 | 7.8° | 0.3° |
| C15 | C2 | C1 | N1 | 166.7° | 179.7° |
| C15 | C2 | C3 | H3 | 179.4° | 179.8° |
| N2 | C3 | C2 | H3 | 180.0° | 179.9° |
| N2 | C3 | C2 | C1 | 178.4° | 180.0° |
| C3 | C2 | C1 | O1 | 173.2° | 180.0° |
| C3 | C2 | C1 | N1 | 12.4° | 0.0° |
| C3 | C2 | C15 | H19 | 177.6° | 179.7° |
| C2 | C1 | O1 | N1 | 174.1° | 180.0° |
| C2 | C1 | N1 | H1 | 174.4° | 180.0° |
| C2 | C1 | N1 | H2 | 5.5° | 0.3° |
| C1 | C2 | C3 | H3 | 1.6° | 0.0° |
| C1 | C2 | C15 | H19 | 3.3° | 0.0° |
| O1 | C1 | N1 | H1 | 0.0° | 0.0° |
| O1 | C1 | N1 | H2 | 180.0° | 179.7° |
| C1 | N1 | H1 | H2 | 179.9° | 179.7° |
| H6 | N4 | C7 | H7 | 135.3° | 145.1° |
| H7 | C7 | C8 | H8 | 177.6° | 57.7° |
| H7 | C7 | C8 | H9 | 62.7° | 177.7° |
| H7 | C7 | C11 | H16 | 69.4° | 177.8° |
| H7 | C7 | C11 | H15 | 170.2° | 57.6° |
| H8 | C8 | C9 | H11 | 49.3° | 59.2° |
| H8 | C8 | C9 | H10 | 169.0° | 60.8° |
| H9 | C8 | C9 | H11 | 70.4° | 179.2° |
| H9 | C8 | C9 | H10 | 49.4° | 59.2° |
| H11 | C9 | N5 | H12 | 49.4° | 177.6° |
| H10 | C9 | N5 | H12 | 169.2° | 57.7° |
| H12 | N5 | C10 | H13 | 176.0° | 177.6° |
| H12 | N5 | C10 | H14 | 55.5° | 57.6° |
| H13 | C10 | C11 | H16 | 63.3° | 179.2° |
| H13 | C10 | C11 | H15 | 176.3° | 59.1° |
| H14 | C10 | C11 | H16 | 57.2° | 59.2° |
| H14 | C10 | C11 | H15 | 63.2° | 60.9° |
| H17 | C12 | C13 | H18 | 2.6° | 0.1° |
