1VP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C7 | doub | 1.21Å | 1.24Å | |
| C6 | C7 | sing | 1.51Å | 1.53Å | |
| C6 | N | sing | 1.46Å | 1.48Å | |
| C7 | N1 | sing | 1.35Å | 1.32Å | |
| C14 | C13 | sing | 1.51Å | 1.52Å | |
| N | C5 | sing | 1.35Å | 1.36Å | |
| N1 | C8 | sing | 1.47Å | 1.47Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C8 | C15 | sing | 1.51Å | 1.50Å | |
| O | C5 | doub | 1.21Å | 1.23Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C5 | C4 | sing | 1.51Å | 1.53Å | |
| C13 | N2 | sing | 1.35Å | 1.34Å | |
| C13 | O2 | doub | 1.21Å | 1.25Å | |
| N2 | C12 | sing | 1.46Å | 1.45Å | |
| C15 | O3 | doub | 1.21Å | 1.20Å | |
| C15 | O4 | sing | 1.34Å | 1.32Å | |
| C4 | C3 | sing | 1.51Å | 1.54Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C3 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C | sing | 1.38Å | 1.39Å | Aromatic |
| O4 | H1 | sing | 0.97Å | 0.95Å | |
| C8 | H2 | sing | 1.09Å | 1.10Å | |
| C9 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| N1 | H15 | sing | 0.97Å | 1.00Å | |
| C6 | H16 | sing | 1.09Å | 1.10Å | |
| C6 | H17 | sing | 1.09Å | 1.10Å | |
| N | H18 | sing | 0.97Å | 1.00Å | |
| C4 | H19 | sing | 1.09Å | 1.10Å | |
| C4 | H20 | sing | 1.09Å | 1.10Å | |
| C2 | H21 | sing | 1.08Å | 1.08Å | |
| C1 | H22 | sing | 1.08Å | 1.08Å | |
| C16 | H23 | sing | 1.08Å | 1.08Å | |
| C17 | H24 | sing | 1.08Å | 1.08Å | |
| C | H25 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C7 | C6 | 123.1° | 120.0° |
| O1 | C7 | N1 | 121.1° | 120.0° |
| C7 | C6 | N | 115.4° | 109.5° |
| C6 | C7 | N1 | 115.7° | 120.0° |
| C7 | C6 | H16 | 108.0° | 109.5° |
| C7 | C6 | H17 | 108.0° | 109.5° |
| C6 | N | C5 | 123.4° | 120.0° |
| N | C6 | H16 | 108.0° | 109.5° |
| N | C6 | H17 | 108.0° | 109.5° |
| C6 | N | H18 | 118.3° | 120.0° |
| C7 | N1 | C8 | 122.6° | 120.0° |
| C7 | N1 | H15 | 118.7° | 120.1° |
| C14 | C13 | N2 | 115.2° | 120.0° |
| C14 | C13 | O2 | 125.0° | 120.1° |
| C13 | C14 | H12 | 109.5° | 109.5° |
| C13 | C14 | H13 | 109.5° | 109.4° |
| C13 | C14 | H14 | 109.5° | 109.5° |
| N | C5 | O | 122.3° | 120.0° |
| N | C5 | C4 | 118.7° | 120.0° |
| C5 | N | H18 | 118.3° | 120.0° |
| N1 | C8 | C9 | 113.7° | 109.5° |
| N1 | C8 | C15 | 112.0° | 109.5° |
| N1 | C8 | H2 | 107.1° | 109.4° |
| C8 | N1 | H15 | 118.7° | 119.9° |
| C9 | C8 | C15 | 110.5° | 109.5° |
| C8 | C9 | C10 | 110.5° | 109.5° |
| C9 | C8 | H2 | 106.4° | 109.5° |
| C8 | C9 | H3 | 109.2° | 109.5° |
| C8 | C9 | H4 | 109.2° | 109.5° |
| C8 | C15 | O3 | 122.1° | 120.0° |
| C8 | C15 | O4 | 120.0° | 120.0° |
| C15 | C8 | H2 | 106.7° | 109.5° |
| O | C5 | C4 | 119.0° | 120.0° |
| C9 | C10 | C11 | 110.7° | 109.5° |
| C10 | C9 | H3 | 109.2° | 109.5° |
| C10 | C9 | H4 | 109.2° | 109.5° |
| C9 | C10 | H5 | 109.1° | 109.4° |
| C9 | C10 | H6 | 109.2° | 109.4° |
| C5 | C4 | C3 | 115.6° | 109.5° |
| C5 | C4 | H19 | 107.9° | 109.5° |
| C5 | C4 | H20 | 107.9° | 109.5° |
| N2 | C13 | O2 | 119.8° | 120.0° |
| C13 | N2 | C12 | 121.7° | 120.0° |
| C13 | N2 | H11 | 119.2° | 120.0° |
| N2 | C12 | C11 | 114.3° | 109.5° |
| N2 | C12 | H9 | 108.3° | 109.4° |
| N2 | C12 | H10 | 108.2° | 109.5° |
| C12 | N2 | H11 | 119.1° | 120.0° |
| O3 | C15 | O4 | 117.9° | 120.0° |
| C15 | O4 | H1 | 109.5° | 117.0° |
| C4 | C3 | C16 | 122.2° | 120.0° |
| C4 | C3 | C2 | 120.3° | 120.0° |
| C3 | C4 | H19 | 108.0° | 109.5° |
| C3 | C4 | H20 | 107.9° | 109.5° |
| C10 | C11 | C12 | 113.2° | 109.5° |
| C11 | C10 | H5 | 109.2° | 109.5° |
| C11 | C10 | H6 | 109.1° | 109.5° |
| C10 | C11 | H7 | 108.5° | 109.5° |
| C10 | C11 | H8 | 108.5° | 109.4° |
| C12 | C11 | H7 | 108.5° | 109.5° |
| C12 | C11 | H8 | 108.5° | 109.5° |
| C11 | C12 | H9 | 108.3° | 109.5° |
| C11 | C12 | H10 | 108.3° | 109.5° |
| C16 | C3 | C2 | 117.5° | 120.0° |
| C3 | C16 | C17 | 121.3° | 120.0° |
| C3 | C16 | H23 | 119.4° | 120.0° |
| C3 | C2 | C1 | 121.3° | 120.0° |
| C3 | C2 | H21 | 119.3° | 120.0° |
| C16 | C17 | C | 120.9° | 120.0° |
| C17 | C16 | H23 | 119.3° | 120.0° |
| C16 | C17 | H24 | 119.6° | 120.0° |
| C2 | C1 | C | 120.5° | 120.0° |
| C1 | C2 | H21 | 119.4° | 120.0° |
| C2 | C1 | H22 | 119.8° | 120.0° |
| C17 | C | C1 | 118.6° | 120.0° |
| C | C17 | H24 | 119.6° | 120.0° |
| C17 | C | H25 | 120.7° | 120.0° |
| C | C1 | H22 | 119.7° | 120.1° |
| C1 | C | H25 | 120.7° | 120.0° |
| H3 | C9 | H4 | 109.5° | 109.4° |
| H5 | C10 | H6 | 109.5° | 109.5° |
| H7 | C11 | H8 | 109.4° | 109.5° |
| H9 | C12 | H10 | 109.4° | 109.4° |
| H12 | C14 | H13 | 109.4° | 109.4° |
| H12 | C14 | H14 | 109.5° | 109.5° |
| H13 | C14 | H14 | 109.5° | 109.4° |
| H16 | C6 | H17 | 109.4° | 109.5° |
| H19 | C4 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C7 | C6 | N1 | 176.3° | 180.0° |
| O1 | C7 | C6 | N | 170.1° | 0.0° |
| O1 | C7 | N1 | C8 | 4.8° | 0.0° |
| O1 | C7 | N1 | H15 | 175.2° | 180.0° |
| O1 | C7 | C6 | H16 | 69.0° | 120.0° |
| O1 | C7 | C6 | H17 | 49.2° | 120.0° |
| C7 | C6 | N | H16 | 120.9° | 120.0° |
| C7 | C6 | N | H17 | 120.9° | 120.0° |
| C7 | C6 | N | C5 | 129.6° | 180.0° |
| C6 | C7 | N1 | C8 | 171.6° | 180.0° |
| C6 | C7 | N1 | H15 | 8.4° | 0.0° |
| C7 | C6 | H16 | H17 | 117.3° | 120.0° |
| C7 | C6 | N | H18 | 50.5° | 0.0° |
| N | C6 | C7 | N1 | 6.2° | 180.0° |
| C6 | N | C5 | H18 | 180.0° | 179.9° |
| C6 | N | C5 | O | 1.5° | 0.2° |
| C6 | N | C5 | C4 | 176.4° | 180.0° |
| N | C6 | H16 | H17 | 117.3° | 120.0° |
| C7 | N1 | C8 | H15 | 180.0° | 179.9° |
| C7 | N1 | C8 | C9 | 74.3° | 155.0° |
| C7 | N1 | C8 | C15 | 159.5° | 85.0° |
| C7 | N1 | C8 | H2 | 42.9° | 35.0° |
| N1 | C7 | C6 | H16 | 114.7° | 60.0° |
| N1 | C7 | C6 | H17 | 127.1° | 60.0° |
| C14 | C13 | N2 | O2 | 179.0° | 180.0° |
| C14 | C13 | N2 | C12 | 178.8° | 180.0° |
| C14 | C13 | N2 | H11 | 1.3° | 0.0° |
| C13 | C14 | H12 | H13 | 120.0° | 120.0° |
| C13 | C14 | H12 | H14 | 120.0° | 120.1° |
| C13 | C14 | H13 | H14 | 120.0° | 120.0° |
| N | C5 | O | C4 | 178.0° | 179.7° |
| N | C5 | C4 | C3 | 164.8° | 179.8° |
| C5 | N | C6 | H16 | 8.7° | 60.1° |
| C5 | N | C6 | H17 | 109.6° | 60.0° |
| N | C5 | C4 | H19 | 74.2° | 60.2° |
| N | C5 | C4 | H20 | 43.9° | 59.8° |
| N1 | C8 | C9 | C15 | 127.0° | 120.0° |
| N1 | C8 | C9 | H2 | 117.6° | 120.0° |
| N1 | C8 | C15 | H2 | 116.9° | 119.9° |
| N1 | C8 | C9 | C10 | 47.8° | 65.0° |
| N1 | C8 | C15 | O3 | 178.2° | 0.0° |
| N1 | C8 | C15 | O4 | 0.0° | 180.0° |
| N1 | C8 | C9 | H3 | 168.0° | 175.0° |
| N1 | C8 | C9 | H4 | 72.3° | 55.1° |
| C9 | C8 | C15 | H2 | 115.2° | 120.0° |
| C8 | C9 | C10 | H3 | 120.2° | 120.0° |
| C8 | C9 | C10 | H4 | 120.2° | 120.0° |
| C9 | C8 | C15 | O3 | 53.9° | 120.0° |
| C9 | C8 | C15 | O4 | 127.9° | 60.0° |
| C8 | C9 | C10 | C11 | 159.3° | 180.0° |
| C8 | C9 | H3 | H4 | 119.6° | 120.0° |
| C8 | C9 | C10 | H5 | 39.1° | 60.0° |
| C8 | C9 | C10 | H6 | 80.5° | 60.0° |
| C9 | C8 | N1 | H15 | 105.7° | 25.0° |
| C15 | C8 | C9 | C10 | 79.1° | 175.0° |
| C8 | C15 | O3 | O4 | 178.3° | 180.0° |
| C8 | C15 | O4 | H1 | 178.3° | 180.0° |
| C15 | C8 | C9 | H3 | 41.0° | 55.0° |
| C15 | C8 | C9 | H4 | 160.7° | 65.0° |
| C15 | C8 | N1 | H15 | 20.5° | 95.0° |
| O | C5 | C4 | C3 | 17.1° | 0.0° |
| O | C5 | N | H18 | 178.5° | 179.7° |
| O | C5 | C4 | H19 | 103.8° | 120.0° |
| O | C5 | C4 | H20 | 138.0° | 120.0° |
| C9 | C10 | C11 | H5 | 120.2° | 120.0° |
| C9 | C10 | C11 | H6 | 120.2° | 120.0° |
| C9 | C10 | C11 | C12 | 62.2° | 180.0° |
| C10 | C9 | C8 | H2 | 165.5° | 55.0° |
| C10 | C9 | H3 | H4 | 119.5° | 120.0° |
| C9 | C10 | H5 | H6 | 119.5° | 119.9° |
| C9 | C10 | C11 | H7 | 58.4° | 60.0° |
| C9 | C10 | C11 | H8 | 177.2° | 60.0° |
| C5 | C4 | C3 | H19 | 120.9° | 120.0° |
| C5 | C4 | C3 | H20 | 120.9° | 120.0° |
| C5 | C4 | C3 | C16 | 24.7° | 90.0° |
| C5 | C4 | C3 | C2 | 155.4° | 90.3° |
| C4 | C5 | N | H18 | 3.5° | 0.1° |
| C5 | C4 | H19 | H20 | 117.2° | 120.0° |
| C13 | N2 | C12 | H11 | 180.0° | 180.0° |
| C13 | N2 | C12 | C11 | 129.5° | 180.0° |
| C13 | N2 | C12 | H9 | 8.7° | 60.0° |
| C13 | N2 | C12 | H10 | 109.8° | 59.9° |
| N2 | C13 | C14 | H12 | 178.9° | 60.1° |
| N2 | C13 | C14 | H13 | 58.9° | 180.0° |
| N2 | C13 | C14 | H14 | 61.1° | 60.0° |
| O2 | C13 | N2 | C12 | 2.2° | 0.0° |
| O2 | C13 | N2 | H11 | 177.7° | 180.0° |
| O2 | C13 | C14 | H12 | 0.0° | 120.0° |
| O2 | C13 | C14 | H13 | 120.0° | 0.0° |
| O2 | C13 | C14 | H14 | 120.0° | 120.0° |
| N2 | C12 | C11 | C10 | 84.4° | 180.0° |
| N2 | C12 | C11 | H9 | 120.7° | 120.0° |
| N2 | C12 | C11 | H10 | 120.7° | 120.0° |
| N2 | C12 | C11 | H7 | 36.2° | 60.0° |
| N2 | C12 | C11 | H8 | 155.1° | 60.0° |
| N2 | C12 | H9 | H10 | 117.8° | 120.0° |
| O3 | C15 | O4 | H1 | 0.0° | 0.0° |
| O3 | C15 | C8 | H2 | 61.3° | 120.0° |
| O4 | C15 | C8 | H2 | 116.9° | 60.0° |
| C4 | C3 | C16 | C2 | 180.0° | 179.7° |
| C4 | C3 | C16 | C17 | 179.6° | 180.0° |
| C4 | C3 | C2 | C1 | 179.9° | 179.8° |
| C3 | C4 | H19 | H20 | 117.2° | 120.0° |
| C4 | C3 | C2 | H21 | 0.1° | 0.0° |
| C4 | C3 | C16 | H23 | 0.4° | 0.0° |
| C10 | C11 | C12 | H7 | 120.6° | 120.0° |
| C10 | C11 | C12 | H8 | 120.6° | 119.9° |
| C11 | C10 | C9 | H3 | 80.5° | 60.0° |
| C11 | C10 | C9 | H4 | 39.1° | 60.0° |
| C11 | C10 | H5 | H6 | 119.4° | 120.1° |
| C10 | C11 | H7 | H8 | 118.3° | 119.9° |
| C10 | C11 | C12 | H9 | 36.4° | 60.0° |
| C10 | C11 | C12 | H10 | 154.9° | 60.0° |
| C12 | C11 | C10 | H5 | 177.6° | 60.0° |
| C12 | C11 | C10 | H6 | 58.0° | 60.0° |
| C12 | C11 | H7 | H8 | 118.3° | 120.0° |
| C11 | C12 | H9 | H10 | 117.8° | 120.0° |
| C11 | C12 | N2 | H11 | 50.5° | 0.0° |
| C3 | C16 | C17 | H23 | 180.0° | 180.0° |
| C16 | C3 | C2 | C1 | 0.0° | 0.5° |
| C3 | C16 | C17 | C | 0.4° | 0.0° |
| C16 | C3 | C4 | H19 | 145.6° | 30.0° |
| C16 | C3 | C4 | H20 | 96.2° | 150.0° |
| C16 | C3 | C2 | H21 | 180.0° | 179.7° |
| C3 | C16 | C17 | H24 | 179.6° | 179.9° |
| C2 | C3 | C16 | C17 | 0.4° | 0.3° |
| C3 | C2 | C1 | H21 | 180.0° | 179.8° |
| C3 | C2 | C1 | C | 0.3° | 0.5° |
| C2 | C3 | C4 | H19 | 34.5° | 149.7° |
| C2 | C3 | C4 | H20 | 83.7° | 29.7° |
| C3 | C2 | C1 | H22 | 179.7° | 179.7° |
| C2 | C3 | C16 | H23 | 179.6° | 179.8° |
| C16 | C17 | C | H24 | 180.0° | 180.0° |
| C16 | C17 | C | C1 | 0.1° | 0.0° |
| C16 | C17 | C | H25 | 179.9° | 180.0° |
| C2 | C1 | C | C17 | 0.3° | 0.2° |
| C2 | C1 | C | H22 | 180.0° | 179.8° |
| C2 | C1 | C | H25 | 179.8° | 179.8° |
| C17 | C | C1 | H25 | 180.0° | 180.0° |
| C17 | C | C1 | H22 | 179.7° | 180.0° |
| C | C17 | C16 | H23 | 179.6° | 180.0° |
| C | C1 | C2 | H21 | 179.7° | 179.7° |
| C1 | C | C17 | H24 | 180.0° | 180.0° |
| H2 | C8 | C9 | H3 | 74.4° | 65.0° |
| H2 | C8 | C9 | H4 | 45.3° | 175.0° |
| H2 | C8 | N1 | H15 | 137.1° | 145.1° |
| H3 | C9 | C10 | H5 | 159.3° | 180.0° |
| H3 | C9 | C10 | H6 | 39.6° | 60.0° |
| H4 | C9 | C10 | H5 | 81.1° | 60.0° |
| H4 | C9 | C10 | H6 | 159.3° | 180.0° |
| H5 | C10 | C11 | H7 | 61.8° | 179.9° |
| H5 | C10 | C11 | H8 | 57.1° | 60.0° |
| H6 | C10 | C11 | H7 | 178.6° | 60.0° |
| H6 | C10 | C11 | H8 | 62.5° | 180.0° |
| H7 | C11 | C12 | H9 | 156.9° | 180.0° |
| H7 | C11 | C12 | H10 | 84.5° | 60.0° |
| H8 | C11 | C12 | H9 | 84.2° | 60.0° |
| H8 | C11 | C12 | H10 | 34.3° | 179.9° |
| H9 | C12 | N2 | H11 | 171.2° | 120.0° |
| H10 | C12 | N2 | H11 | 70.3° | 120.0° |
| H12 | C14 | H13 | H14 | 120.0° | 120.0° |
| H16 | C6 | N | H18 | 171.4° | 120.0° |
| H17 | C6 | N | H18 | 70.4° | 120.0° |
| H21 | C2 | C1 | H22 | 0.3° | 0.1° |
| H22 | C1 | C | H25 | 0.3° | 0.0° |
| H23 | C16 | C17 | H24 | 0.4° | 0.0° |
| H24 | C17 | C | H25 | 0.1° | 0.0° |
