PRD_001069
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 1.25Å | |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| N1 | C3 | sing | 1.46Å | 1.45Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C3 | C4 | sing | 1.51Å | 1.51Å | |
| C3 | C5 | sing | 1.53Å | 1.51Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | O2 | doub | 1.21Å | 1.26Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| N2 | C6 | sing | 1.47Å | 1.48Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| C6 | C7 | sing | 1.51Å | 1.53Å | |
| C6 | C8 | sing | 1.53Å | 1.54Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | O3 | doub | 1.21Å | 1.24Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| N3 | C9 | sing | 1.47Å | 1.47Å | |
| N3 | C13 | sing | 1.47Å | 1.49Å | |
| C9 | C10 | sing | 1.51Å | 1.50Å | |
| C9 | C11 | sing | 1.54Å | 1.51Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | O4 | doub | 1.21Å | 1.26Å | |
| C11 | C12 | sing | 1.55Å | 1.59Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | C13 | sing | 1.55Å | 1.52Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C13 | H19 | sing | 1.09Å | 1.10Å | |
| C13 | H20 | sing | 1.09Å | 1.10Å | |
| C14 | O5 | sing | 1.43Å | 1.41Å | |
| C14 | C15 | sing | 1.53Å | 1.51Å | |
| N4 | C15 | sing | 1.47Å | 1.47Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C14 | H21 | sing | 1.09Å | 1.10Å | |
| C14 | H22 | sing | 1.09Å | 1.10Å | |
| N4 | H23 | sing | 0.97Å | 1.00Å | |
| O5 | H24 | sing | 0.97Å | 0.95Å | |
| C15 | H25 | sing | 1.09Å | 1.10Å | |
| C16 | H26 | sing | 1.09Å | 1.10Å | |
| C16 | H27 | sing | 1.09Å | 1.10Å | |
| C16 | H28 | sing | 1.09Å | 1.10Å | |
| C1 | N1 | sing | 1.35Å | 1.31Å | |
| C4 | N2 | sing | 1.35Å | 1.35Å | |
| C7 | N3 | sing | 1.35Å | 1.32Å | |
| C10 | N4 | sing | 1.35Å | 1.36Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 120.7° | 120.0° |
| O1 | C1 | N1 | 119.3° | 120.0° |
| C1 | C2 | H1 | 109.5° | 109.5° |
| C1 | C2 | H2 | 109.4° | 109.5° |
| C1 | C2 | H3 | 109.5° | 109.5° |
| C2 | C1 | N1 | 119.0° | 120.0° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H1 | C2 | H3 | 109.5° | 109.4° |
| H2 | C2 | H3 | 109.5° | 109.5° |
| C3 | N1 | H4 | 117.6° | 120.0° |
| N1 | C3 | C4 | 107.6° | 109.5° |
| N1 | C3 | C5 | 111.0° | 109.5° |
| N1 | C3 | H5 | 110.5° | 109.5° |
| C3 | N1 | C1 | 124.7° | 120.0° |
| H4 | N1 | C1 | 117.7° | 119.9° |
| C4 | C3 | C5 | 108.4° | 109.5° |
| C4 | C3 | H5 | 109.6° | 109.5° |
| C3 | C4 | O2 | 122.6° | 120.0° |
| C3 | C4 | N2 | 115.2° | 120.0° |
| C5 | C3 | H5 | 109.6° | 109.5° |
| C3 | C5 | H6 | 109.5° | 109.4° |
| C3 | C5 | H7 | 109.5° | 109.5° |
| C3 | C5 | H8 | 109.4° | 109.4° |
| O2 | C4 | N2 | 122.3° | 120.0° |
| H6 | C5 | H7 | 109.4° | 109.5° |
| H6 | C5 | H8 | 109.5° | 109.5° |
| H7 | C5 | H8 | 109.5° | 109.5° |
| C6 | N2 | H9 | 120.3° | 120.0° |
| N2 | C6 | C7 | 106.3° | 109.5° |
| N2 | C6 | C8 | 109.8° | 109.4° |
| N2 | C6 | H10 | 111.3° | 109.5° |
| C6 | N2 | C4 | 119.4° | 120.0° |
| H9 | N2 | C4 | 120.3° | 120.0° |
| C7 | C6 | C8 | 108.4° | 109.5° |
| C7 | C6 | H10 | 110.6° | 109.5° |
| C6 | C7 | O3 | 120.4° | 120.1° |
| C6 | C7 | N3 | 118.6° | 120.0° |
| C8 | C6 | H10 | 110.4° | 109.5° |
| C6 | C8 | H11 | 109.5° | 109.5° |
| C6 | C8 | H12 | 109.5° | 109.4° |
| C6 | C8 | H13 | 109.5° | 109.5° |
| O3 | C7 | N3 | 121.0° | 120.0° |
| H11 | C8 | H12 | 109.5° | 109.5° |
| H11 | C8 | H13 | 109.5° | 109.5° |
| H12 | C8 | H13 | 109.4° | 109.5° |
| C9 | N3 | C13 | 114.6° | 108.7° |
| N3 | C9 | C10 | 108.3° | 109.9° |
| N3 | C9 | C11 | 105.5° | 107.3° |
| N3 | C9 | H14 | 111.2° | 109.9° |
| C9 | N3 | C7 | 119.7° | 125.7° |
| N3 | C13 | C12 | 101.4° | 104.7° |
| N3 | C13 | H19 | 111.4° | 110.3° |
| N3 | C13 | H20 | 111.4° | 110.4° |
| C13 | N3 | C7 | 125.6° | 125.7° |
| C10 | C9 | C11 | 110.1° | 109.9° |
| C10 | C9 | H14 | 110.8° | 109.8° |
| C9 | C10 | O4 | 122.1° | 120.0° |
| C9 | C10 | N4 | 117.8° | 120.0° |
| C11 | C9 | H14 | 110.7° | 110.0° |
| C9 | C11 | C12 | 104.3° | 102.9° |
| C9 | C11 | H15 | 110.8° | 110.7° |
| C9 | C11 | H16 | 110.8° | 110.8° |
| O4 | C10 | N4 | 120.0° | 120.0° |
| C12 | C11 | H15 | 110.8° | 110.7° |
| C12 | C11 | H16 | 110.7° | 110.7° |
| C11 | C12 | C13 | 107.1° | 101.5° |
| C11 | C12 | H17 | 110.1° | 111.0° |
| C11 | C12 | H18 | 110.1° | 111.0° |
| H15 | C11 | H16 | 109.4° | 110.7° |
| C13 | C12 | H17 | 110.1° | 111.2° |
| C13 | C12 | H18 | 110.0° | 110.9° |
| C12 | C13 | H19 | 111.4° | 110.5° |
| C12 | C13 | H20 | 111.4° | 110.4° |
| H17 | C12 | H18 | 109.5° | 110.9° |
| H19 | C13 | H20 | 109.5° | 110.4° |
| O5 | C14 | C15 | 111.3° | 109.5° |
| O5 | C14 | H21 | 109.0° | 109.4° |
| O5 | C14 | H22 | 109.0° | 109.5° |
| C14 | O5 | H24 | 109.5° | 114.1° |
| C14 | C15 | N4 | 108.1° | 109.5° |
| C14 | C15 | C16 | 115.3° | 109.5° |
| C15 | C14 | H21 | 109.0° | 109.5° |
| C15 | C14 | H22 | 109.0° | 109.5° |
| C14 | C15 | H25 | 109.5° | 109.5° |
| N4 | C15 | C16 | 104.2° | 109.4° |
| C15 | N4 | H23 | 118.7° | 119.9° |
| N4 | C15 | H25 | 110.1° | 109.5° |
| C15 | N4 | C10 | 122.6° | 120.0° |
| C16 | C15 | H25 | 109.4° | 109.5° |
| C15 | C16 | H26 | 109.5° | 109.5° |
| C15 | C16 | H27 | 109.5° | 109.4° |
| C15 | C16 | H28 | 109.4° | 109.5° |
| H21 | C14 | H22 | 109.4° | 109.4° |
| H23 | N4 | C10 | 118.7° | 120.1° |
| H26 | C16 | H27 | 109.5° | 109.5° |
| H26 | C16 | H28 | 109.5° | 109.5° |
| H27 | C16 | H28 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N1 | 168.5° | 179.8° |
| O1 | C1 | C2 | H1 | 0.0° | 0.0° |
| O1 | C1 | C2 | H2 | 120.0° | 120.0° |
| O1 | C1 | C2 | H3 | 120.0° | 119.9° |
| O1 | C1 | N1 | C3 | 6.9° | 0.0° |
| O1 | C1 | N1 | H4 | 173.1° | 180.0° |
| C1 | C2 | H1 | H2 | 120.0° | 120.0° |
| C1 | C2 | H1 | H3 | 120.0° | 120.0° |
| C1 | C2 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | N1 | C3 | 175.6° | 179.7° |
| C2 | C1 | N1 | H4 | 4.4° | 0.2° |
| H1 | C2 | H2 | H3 | 120.0° | 120.0° |
| H1 | C2 | C1 | N1 | 168.5° | 179.8° |
| H2 | C2 | C1 | N1 | 71.5° | 59.7° |
| H3 | C2 | C1 | N1 | 48.5° | 60.3° |
| C3 | N1 | H4 | C1 | 180.0° | 180.0° |
| N1 | C3 | C4 | C5 | 120.1° | 120.0° |
| N1 | C3 | C4 | H5 | 120.2° | 120.0° |
| N1 | C3 | C5 | H5 | 122.3° | 120.0° |
| N1 | C3 | C4 | O2 | 33.7° | 0.0° |
| N1 | C3 | C5 | H6 | 180.0° | 60.0° |
| N1 | C3 | C5 | H7 | 60.0° | 60.0° |
| N1 | C3 | C5 | H8 | 60.0° | 180.0° |
| N1 | C3 | C4 | N2 | 146.5° | 180.0° |
| H4 | N1 | C3 | C4 | 78.8° | 25.0° |
| H4 | N1 | C3 | C5 | 39.7° | 95.0° |
| H4 | N1 | C3 | H5 | 161.6° | 145.0° |
| C4 | C3 | C5 | H5 | 119.7° | 120.0° |
| C3 | C4 | O2 | N2 | 179.8° | 179.9° |
| C4 | C3 | C5 | H6 | 62.0° | 180.0° |
| C4 | C3 | C5 | H7 | 178.0° | 60.0° |
| C4 | C3 | C5 | H8 | 58.0° | 60.0° |
| C3 | C4 | N2 | C6 | 179.2° | 180.0° |
| C3 | C4 | N2 | H9 | 0.8° | 0.1° |
| C4 | C3 | N1 | C1 | 101.2° | 155.0° |
| C5 | C3 | C4 | O2 | 86.4° | 120.0° |
| C3 | C5 | H6 | H7 | 120.0° | 120.0° |
| C3 | C5 | H6 | H8 | 120.0° | 119.9° |
| C3 | C5 | H7 | H8 | 120.0° | 120.0° |
| C5 | C3 | N1 | C1 | 140.3° | 85.0° |
| C5 | C3 | C4 | N2 | 93.3° | 60.0° |
| H5 | C3 | C4 | O2 | 153.9° | 119.9° |
| H5 | C3 | C5 | H6 | 57.7° | 60.0° |
| H5 | C3 | C5 | H7 | 62.3° | 180.0° |
| H5 | C3 | C5 | H8 | 177.7° | 60.0° |
| H5 | C3 | N1 | C1 | 18.5° | 35.0° |
| H5 | C3 | C4 | N2 | 26.3° | 60.0° |
| O2 | C4 | N2 | C6 | 0.6° | 0.1° |
| O2 | C4 | N2 | H9 | 179.4° | 180.0° |
| H6 | C5 | H7 | H8 | 120.0° | 120.1° |
| C6 | N2 | H9 | C4 | 180.0° | 179.9° |
| N2 | C6 | C7 | C8 | 118.0° | 119.9° |
| N2 | C6 | C7 | H10 | 120.9° | 120.0° |
| N2 | C6 | C8 | H10 | 123.0° | 119.9° |
| N2 | C6 | C7 | O3 | 28.9° | 25.3° |
| N2 | C6 | C8 | H11 | 180.0° | 65.0° |
| N2 | C6 | C8 | H12 | 60.0° | 175.0° |
| N2 | C6 | C8 | H13 | 60.0° | 55.0° |
| N2 | C6 | C7 | N3 | 151.4° | 154.7° |
| H9 | N2 | C6 | C7 | 35.6° | 24.9° |
| H9 | N2 | C6 | C8 | 81.4° | 95.1° |
| H9 | N2 | C6 | H10 | 156.1° | 145.0° |
| C7 | C6 | C8 | H10 | 121.3° | 120.1° |
| C6 | C7 | O3 | N3 | 179.7° | 179.9° |
| C7 | C6 | C8 | H11 | 64.3° | 54.9° |
| C7 | C6 | C8 | H12 | 175.7° | 65.0° |
| C7 | C6 | C8 | H13 | 55.7° | 175.0° |
| C6 | C7 | N3 | C9 | 176.5° | 175.4° |
| C6 | C7 | N3 | C13 | 7.4° | 4.4° |
| C7 | C6 | N2 | C4 | 144.4° | 155.0° |
| C8 | C6 | C7 | O3 | 89.1° | 94.7° |
| C6 | C8 | H11 | H12 | 120.0° | 119.9° |
| C6 | C8 | H11 | H13 | 120.0° | 120.0° |
| C6 | C8 | H12 | H13 | 120.0° | 120.0° |
| C8 | C6 | N2 | C4 | 98.6° | 85.0° |
| C8 | C6 | C7 | N3 | 90.6° | 85.4° |
| H10 | C6 | C7 | O3 | 149.8° | 145.3° |
| H10 | C6 | C8 | H11 | 56.9° | 175.0° |
| H10 | C6 | C8 | H12 | 63.1° | 55.1° |
| H10 | C6 | C8 | H13 | 176.9° | 64.9° |
| H10 | C6 | N2 | C4 | 23.9° | 34.9° |
| H10 | C6 | C7 | N3 | 30.5° | 34.6° |
| O3 | C7 | N3 | C9 | 3.2° | 4.5° |
| O3 | C7 | N3 | C13 | 172.9° | 175.7° |
| H11 | C8 | H12 | H13 | 120.0° | 120.1° |
| C9 | N3 | C13 | C7 | 176.2° | 179.9° |
| N3 | C9 | C10 | C11 | 114.9° | 117.9° |
| N3 | C9 | C10 | H14 | 122.3° | 121.0° |
| N3 | C9 | C11 | H14 | 120.5° | 119.5° |
| N3 | C9 | C10 | O4 | 32.7° | 0.0° |
| N3 | C9 | C11 | C12 | 14.6° | 22.2° |
| N3 | C9 | C11 | H15 | 104.6° | 140.6° |
| N3 | C9 | C11 | H16 | 133.7° | 96.2° |
| C9 | N3 | C13 | C12 | 17.4° | 24.4° |
| C9 | N3 | C13 | H19 | 136.1° | 94.5° |
| C9 | N3 | C13 | H20 | 101.3° | 143.2° |
| N3 | C9 | C10 | N4 | 151.1° | 180.0° |
| C13 | N3 | C9 | C10 | 116.4° | 120.7° |
| C13 | N3 | C9 | C11 | 1.5° | 1.2° |
| C13 | N3 | C9 | H14 | 121.6° | 118.4° |
| N3 | C13 | C12 | C11 | 25.6° | 37.2° |
| N3 | C13 | C12 | H19 | 118.7° | 118.8° |
| N3 | C13 | C12 | H20 | 118.7° | 118.8° |
| N3 | C13 | C12 | H17 | 145.2° | 80.9° |
| N3 | C13 | C12 | H18 | 94.0° | 155.2° |
| N3 | C13 | H19 | H20 | 123.8° | 122.3° |
| C10 | C9 | C11 | H14 | 122.9° | 121.0° |
| C9 | C10 | O4 | N4 | 176.1° | 180.0° |
| C10 | C9 | C11 | C12 | 131.2° | 97.3° |
| C10 | C9 | C11 | H15 | 12.1° | 21.1° |
| C10 | C9 | C11 | H16 | 109.6° | 144.3° |
| C9 | C10 | N4 | C15 | 167.7° | 180.0° |
| C9 | C10 | N4 | H23 | 12.3° | 0.0° |
| C10 | C9 | N3 | C7 | 67.1° | 59.5° |
| C11 | C9 | C10 | O4 | 82.3° | 117.8° |
| C9 | C11 | C12 | H15 | 119.2° | 118.4° |
| C9 | C11 | C12 | H16 | 119.2° | 118.4° |
| C9 | C11 | H15 | H16 | 122.4° | 123.3° |
| C9 | C11 | C12 | C13 | 25.8° | 35.7° |
| C9 | C11 | C12 | H17 | 145.5° | 82.6° |
| C9 | C11 | C12 | H18 | 93.8° | 153.6° |
| C11 | C9 | N3 | C7 | 175.0° | 178.9° |
| C11 | C9 | C10 | N4 | 93.9° | 62.1° |
| H14 | C9 | C10 | O4 | 154.9° | 121.0° |
| H14 | C9 | C11 | C12 | 105.9° | 141.7° |
| H14 | C9 | C11 | H15 | 134.9° | 99.9° |
| H14 | C9 | C11 | H16 | 13.3° | 23.3° |
| H14 | C9 | N3 | C7 | 54.9° | 61.5° |
| H14 | C9 | C10 | N4 | 28.8° | 59.0° |
| O4 | C10 | N4 | C15 | 8.6° | 0.0° |
| O4 | C10 | N4 | H23 | 171.4° | 180.0° |
| C12 | C11 | H15 | H16 | 122.4° | 123.2° |
| C11 | C12 | C13 | H17 | 119.7° | 118.1° |
| C11 | C12 | C13 | H18 | 119.6° | 118.0° |
| C11 | C12 | H17 | H18 | 121.1° | 123.9° |
| C11 | C12 | C13 | H19 | 144.2° | 81.5° |
| C11 | C12 | C13 | H20 | 93.1° | 156.0° |
| H15 | C11 | C12 | C13 | 93.4° | 154.0° |
| H15 | C11 | C12 | H17 | 26.3° | 35.8° |
| H15 | C11 | C12 | H18 | 147.0° | 88.0° |
| H16 | C11 | C12 | C13 | 145.0° | 82.8° |
| H16 | C11 | C12 | H17 | 95.3° | 159.0° |
| H16 | C11 | C12 | H18 | 25.4° | 35.2° |
| C13 | C12 | H17 | H18 | 121.1° | 123.9° |
| C12 | C13 | H19 | H20 | 123.7° | 122.4° |
| C12 | C13 | N3 | C7 | 158.8° | 155.8° |
| H17 | C12 | C13 | H19 | 96.1° | 160.4° |
| H17 | C12 | C13 | H20 | 26.5° | 38.0° |
| H18 | C12 | C13 | H19 | 24.6° | 36.5° |
| H18 | C12 | C13 | H20 | 147.3° | 85.9° |
| H19 | C13 | N3 | C7 | 40.2° | 85.3° |
| H20 | C13 | N3 | C7 | 82.5° | 36.9° |
| O5 | C14 | C15 | H21 | 120.3° | 120.0° |
| O5 | C14 | C15 | H22 | 120.3° | 120.1° |
| O5 | C14 | C15 | N4 | 179.0° | 65.0° |
| O5 | C14 | C15 | C16 | 64.9° | 54.9° |
| O5 | C14 | H21 | H22 | 119.2° | 120.0° |
| O5 | C14 | C15 | H25 | 59.0° | 174.9° |
| C14 | C15 | N4 | C16 | 123.2° | 120.0° |
| C14 | C15 | N4 | H25 | 119.6° | 120.0° |
| C14 | C15 | C16 | H25 | 124.0° | 120.0° |
| C15 | C14 | H21 | H22 | 119.1° | 120.0° |
| C14 | C15 | N4 | H23 | 67.1° | 25.0° |
| C15 | C14 | O5 | H24 | 180.0° | 180.0° |
| C14 | C15 | C16 | H26 | 180.0° | 59.9° |
| C14 | C15 | C16 | H27 | 60.0° | 60.0° |
| C14 | C15 | C16 | H28 | 60.0° | 180.0° |
| C14 | C15 | N4 | C10 | 113.0° | 155.0° |
| N4 | C15 | C16 | H25 | 117.7° | 120.0° |
| N4 | C15 | C14 | H21 | 58.7° | 175.0° |
| N4 | C15 | C14 | H22 | 60.8° | 55.0° |
| C15 | N4 | H23 | C10 | 180.0° | 180.0° |
| N4 | C15 | C16 | H26 | 61.6° | 60.0° |
| N4 | C15 | C16 | H27 | 58.4° | 180.0° |
| N4 | C15 | C16 | H28 | 178.4° | 60.0° |
| C16 | C15 | C14 | H21 | 174.8° | 65.0° |
| C16 | C15 | C14 | H22 | 55.4° | 175.0° |
| C16 | C15 | N4 | H23 | 56.1° | 95.0° |
| C15 | C16 | H26 | H27 | 120.0° | 119.9° |
| C15 | C16 | H26 | H28 | 120.0° | 120.0° |
| C15 | C16 | H27 | H28 | 120.0° | 120.0° |
| C16 | C15 | N4 | C10 | 123.8° | 85.0° |
| H21 | C14 | O5 | H24 | 59.7° | 60.0° |
| H21 | C14 | C15 | H25 | 61.3° | 55.0° |
| H22 | C14 | O5 | H24 | 59.7° | 59.9° |
| H22 | C14 | C15 | H25 | 179.3° | 65.0° |
| H23 | N4 | C15 | H25 | 173.3° | 145.0° |
| H25 | C15 | C16 | H26 | 56.0° | 179.9° |
| H25 | C15 | C16 | H27 | 176.0° | 60.0° |
| H25 | C15 | C16 | H28 | 64.0° | 60.0° |
| H25 | C15 | N4 | C10 | 6.7° | 35.0° |
| H26 | C16 | H27 | H28 | 120.0° | 120.1° |
