PRD_000592
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C15 | sing | 1.53Å | 1.55Å | |
| C16 | C12 | sing | 1.53Å | 1.56Å | |
| N2 | C15 | sing | 1.47Å | 1.48Å | |
| C15 | C14 | sing | 1.51Å | 1.53Å | |
| C14 | O32 | doub | 1.21Å | 1.23Å | |
| C14 | N1 | sing | 1.35Å | 1.35Å | |
| N1 | C4 | sing | 1.47Å | 1.46Å | |
| N1 | C1 | sing | 1.47Å | 1.45Å | |
| C4 | C3 | sing | 1.55Å | 1.53Å | |
| C3 | C2 | sing | 1.55Å | 1.52Å | |
| C2 | C1 | sing | 1.54Å | 1.55Å | |
| C1 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | N23 | sing | 1.35Å | 1.35Å | |
| C7 | O22 | doub | 1.21Å | 1.23Å | |
| N23 | C24 | sing | 1.47Å | 1.47Å | |
| C24 | C25 | sing | 1.51Å | 1.53Å | |
| C25 | C30 | doub | 1.38Å | 1.40Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
| C30 | C29 | sing | 1.38Å | 1.40Å | Aromatic |
| C29 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| C29 | CL21 | sing | 1.74Å | 1.75Å | |
| C28 | C27 | sing | 1.38Å | 1.41Å | Aromatic |
| C27 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.53Å | 1.56Å | |
| C12 | C18 | sing | 1.53Å | 1.55Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| N2 | HN2 | sing | 1.01Å | 1.00Å | |
| N2 | HN2A | sing | 1.01Å | 1.00Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| N23 | HN23 | sing | 0.97Å | 1.00Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C13 | H13B | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C18 | H18B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C16 | C12 | 114.9° | 109.5° |
| C16 | C15 | N2 | 109.6° | 109.5° |
| C16 | C15 | C14 | 113.3° | 109.5° |
| C15 | C16 | H16 | 107.7° | 109.4° |
| C15 | C16 | H16A | 106.4° | 109.5° |
| C16 | C15 | H15 | 106.2° | 109.5° |
| C16 | C12 | C13 | 112.1° | 109.5° |
| C16 | C12 | C18 | 112.3° | 109.5° |
| C12 | C16 | H16 | 107.7° | 109.5° |
| C12 | C16 | H16A | 106.5° | 109.5° |
| C16 | C12 | H12 | 105.1° | 109.4° |
| N2 | C15 | C14 | 107.5° | 109.5° |
| C15 | N2 | HN2 | 109.5° | 111.0° |
| C15 | N2 | HN2A | 109.5° | 111.1° |
| N2 | C15 | H15 | 112.0° | 109.4° |
| C15 | C14 | O32 | 115.7° | 120.0° |
| C15 | C14 | N1 | 122.6° | 120.0° |
| C14 | C15 | H15 | 108.3° | 109.4° |
| O32 | C14 | N1 | 121.6° | 120.0° |
| C14 | N1 | C4 | 121.4° | 125.6° |
| C14 | N1 | C1 | 121.0° | 125.6° |
| C4 | N1 | C1 | 117.4° | 108.7° |
| N1 | C4 | C3 | 101.0° | 104.8° |
| N1 | C4 | H4 | 112.4° | 110.4° |
| N1 | C4 | H4A | 114.2° | 110.3° |
| N1 | C1 | C2 | 101.3° | 107.2° |
| N1 | C1 | C7 | 112.8° | 109.8° |
| N1 | C1 | H1 | 112.1° | 109.9° |
| C4 | C3 | C2 | 106.6° | 101.6° |
| C3 | C4 | H4 | 112.4° | 110.4° |
| C3 | C4 | H4A | 114.2° | 110.3° |
| C4 | C3 | H3 | 110.5° | 111.0° |
| C4 | C3 | H3A | 111.1° | 111.0° |
| C3 | C2 | C1 | 105.6° | 103.0° |
| C2 | C3 | H3 | 110.4° | 110.9° |
| C2 | C3 | H3A | 111.1° | 111.0° |
| C3 | C2 | H2 | 110.8° | 110.8° |
| C3 | C2 | H2A | 111.6° | 110.7° |
| C2 | C1 | C7 | 107.8° | 110.0° |
| C1 | C2 | H2 | 110.7° | 110.8° |
| C1 | C2 | H2A | 111.6° | 110.5° |
| C2 | C1 | H1 | 116.8° | 109.8° |
| C1 | C7 | N23 | 117.8° | 119.9° |
| C1 | C7 | O22 | 119.4° | 120.0° |
| C7 | C1 | H1 | 106.1° | 110.0° |
| N23 | C7 | O22 | 122.8° | 120.0° |
| C7 | N23 | C24 | 118.5° | 120.0° |
| C7 | N23 | HN23 | 120.8° | 120.0° |
| N23 | C24 | C25 | 111.2° | 109.4° |
| C24 | N23 | HN23 | 120.8° | 120.0° |
| N23 | C24 | H24 | 108.9° | 109.5° |
| N23 | C24 | H24A | 108.5° | 109.5° |
| C24 | C25 | C30 | 122.5° | 120.0° |
| C24 | C25 | C26 | 118.8° | 120.0° |
| C25 | C24 | H24 | 108.9° | 109.4° |
| C25 | C24 | H24A | 108.5° | 109.5° |
| C30 | C25 | C26 | 118.7° | 120.1° |
| C25 | C30 | C29 | 121.0° | 119.9° |
| C25 | C30 | H30 | 119.5° | 120.1° |
| C25 | C26 | C27 | 120.3° | 120.0° |
| C25 | C26 | H26 | 119.9° | 120.0° |
| C30 | C29 | C28 | 120.4° | 120.0° |
| C30 | C29 | CL21 | 120.1° | 120.0° |
| C29 | C30 | H30 | 119.5° | 120.0° |
| C28 | C29 | CL21 | 119.5° | 120.0° |
| C29 | C28 | C27 | 118.2° | 120.0° |
| C29 | C28 | H28 | 120.9° | 120.0° |
| C28 | C27 | C26 | 121.4° | 120.0° |
| C27 | C28 | H28 | 120.9° | 120.1° |
| C28 | C27 | H27 | 119.3° | 120.0° |
| C26 | C27 | H27 | 119.3° | 120.0° |
| C27 | C26 | H26 | 119.8° | 119.9° |
| C13 | C12 | C18 | 107.8° | 109.5° |
| C13 | C12 | H12 | 109.8° | 109.5° |
| C12 | C13 | H13 | 109.5° | 109.5° |
| C12 | C13 | H13A | 109.4° | 109.5° |
| C12 | C13 | H13B | 109.5° | 109.5° |
| C18 | C12 | H12 | 109.6° | 109.5° |
| C12 | C18 | H18 | 109.5° | 109.5° |
| C12 | C18 | H18A | 109.5° | 109.5° |
| C12 | C18 | H18B | 109.5° | 109.5° |
| H16 | C16 | H16A | 113.8° | 109.4° |
| HN2 | N2 | HN2A | 109.5° | 110.9° |
| H4 | C4 | H4A | 103.1° | 110.4° |
| H3 | C3 | H3A | 107.3° | 110.9° |
| H2 | C2 | H2A | 106.6° | 110.8° |
| H24 | C24 | H24A | 110.8° | 109.5° |
| H13 | C13 | H13A | 109.5° | 109.5° |
| H13 | C13 | H13B | 109.5° | 109.5° |
| H13A | C13 | H13B | 109.5° | 109.5° |
| H18 | C18 | H18A | 109.5° | 109.5° |
| H18 | C18 | H18B | 109.5° | 109.5° |
| H18A | C18 | H18B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C16 | C12 | H16 | 120.0° | 120.0° |
| C15 | C16 | C12 | H16A | 117.6° | 120.1° |
| C16 | C15 | N2 | C14 | 123.5° | 120.1° |
| C16 | C15 | N2 | H15 | 117.6° | 120.0° |
| C16 | C15 | C14 | H15 | 117.5° | 120.0° |
| C16 | C15 | C14 | O32 | 74.3° | 100.0° |
| C16 | C15 | C14 | N1 | 108.9° | 80.0° |
| C15 | C16 | C12 | C13 | 76.4° | 65.0° |
| C15 | C16 | C12 | C18 | 162.0° | 175.0° |
| C15 | C16 | H16 | H16A | 117.7° | 120.0° |
| C16 | C15 | N2 | HN2 | 2.0° | 60.0° |
| C16 | C15 | N2 | HN2A | 121.9° | 176.1° |
| C15 | C16 | C12 | H12 | 42.9° | 55.0° |
| C12 | C16 | C15 | N2 | 178.7° | 65.0° |
| C12 | C16 | C15 | C14 | 58.6° | 175.0° |
| C16 | C12 | C13 | C18 | 124.1° | 120.0° |
| C16 | C12 | C13 | H12 | 116.5° | 119.9° |
| C16 | C12 | C18 | H12 | 116.5° | 120.0° |
| C12 | C16 | H16 | H16A | 117.8° | 120.0° |
| C12 | C16 | C15 | H15 | 60.1° | 55.0° |
| C16 | C12 | C13 | H13 | 71.4° | 60.0° |
| C16 | C12 | C13 | H13A | 168.6° | 180.0° |
| C16 | C12 | C13 | H13B | 48.6° | 60.0° |
| C16 | C12 | C18 | H18 | 53.9° | 60.0° |
| C16 | C12 | C18 | H18A | 173.9° | 180.0° |
| C16 | C12 | C18 | H18B | 66.1° | 60.0° |
| N2 | C15 | C14 | H15 | 121.3° | 119.9° |
| N2 | C15 | C14 | O32 | 47.0° | 20.1° |
| N2 | C15 | C14 | N1 | 129.9° | 160.0° |
| N2 | C15 | C16 | H16 | 58.7° | 175.0° |
| N2 | C15 | C16 | H16A | 63.7° | 55.0° |
| C15 | N2 | HN2 | HN2A | 120.0° | 124.0° |
| C15 | C14 | O32 | N1 | 176.9° | 179.9° |
| C15 | C14 | N1 | C4 | 4.6° | 0.0° |
| C15 | C14 | N1 | C1 | 178.7° | 179.8° |
| C14 | C15 | C16 | H16 | 61.4° | 55.0° |
| C14 | C15 | C16 | H16A | 176.2° | 65.0° |
| C14 | C15 | N2 | HN2 | 121.6° | 60.0° |
| C14 | C15 | N2 | HN2A | 1.6° | 63.9° |
| O32 | C14 | N1 | C4 | 172.1° | 180.0° |
| O32 | C14 | N1 | C1 | 2.1° | 0.3° |
| O32 | C14 | C15 | H15 | 168.2° | 140.0° |
| C14 | N1 | C4 | C1 | 174.4° | 179.8° |
| C14 | N1 | C4 | C3 | 175.2° | 155.9° |
| C14 | N1 | C1 | C2 | 167.3° | 178.9° |
| C14 | N1 | C1 | C7 | 52.3° | 61.6° |
| N1 | C14 | C15 | H15 | 8.6° | 40.1° |
| C14 | N1 | C4 | H4 | 55.2° | 37.0° |
| C14 | N1 | C4 | H4A | 61.8° | 85.3° |
| C14 | N1 | C1 | H1 | 67.4° | 59.6° |
| N1 | C4 | C3 | H4 | 120.0° | 118.9° |
| N1 | C4 | C3 | H4A | 123.0° | 118.8° |
| N1 | C4 | C3 | C2 | 24.1° | 37.0° |
| C4 | N1 | C1 | C2 | 7.1° | 1.4° |
| C4 | N1 | C1 | C7 | 122.1° | 118.1° |
| N1 | C4 | H4 | H4A | 123.4° | 122.3° |
| N1 | C4 | C3 | H3 | 95.9° | 81.1° |
| N1 | C4 | C3 | H3A | 145.2° | 155.1° |
| C4 | N1 | C1 | H1 | 118.2° | 120.6° |
| C1 | N1 | C4 | C3 | 10.5° | 24.3° |
| N1 | C1 | C2 | C3 | 22.0° | 21.9° |
| N1 | C1 | C2 | C7 | 118.6° | 119.4° |
| N1 | C1 | C2 | H1 | 122.1° | 119.4° |
| N1 | C1 | C7 | H1 | 123.1° | 121.2° |
| N1 | C1 | C7 | N23 | 134.2° | 179.9° |
| N1 | C1 | C7 | O22 | 45.9° | 0.1° |
| C1 | N1 | C4 | H4 | 130.5° | 143.2° |
| C1 | N1 | C4 | H4A | 112.5° | 94.5° |
| N1 | C1 | C2 | H2 | 142.0° | 140.4° |
| N1 | C1 | C2 | H2A | 99.4° | 96.4° |
| C4 | C3 | C2 | H3 | 120.0° | 118.1° |
| C4 | C3 | C2 | H3A | 121.1° | 118.1° |
| C4 | C3 | C2 | C1 | 29.6° | 35.3° |
| C3 | C4 | H4 | H4A | 123.5° | 122.2° |
| C4 | C3 | H3 | H3A | 121.2° | 123.9° |
| C4 | C3 | C2 | H2 | 149.6° | 153.8° |
| C4 | C3 | C2 | H2A | 91.8° | 82.9° |
| C3 | C2 | C1 | H2 | 120.0° | 118.5° |
| C3 | C2 | C1 | H2A | 121.4° | 118.3° |
| C3 | C2 | C1 | C7 | 140.6° | 141.3° |
| C2 | C3 | C4 | H4 | 144.1° | 155.9° |
| C2 | C3 | C4 | H4A | 98.9° | 81.8° |
| C2 | C3 | H3 | H3A | 121.2° | 123.9° |
| C3 | C2 | H2 | H2A | 121.6° | 123.2° |
| C3 | C2 | C1 | H1 | 100.1° | 97.5° |
| C2 | C1 | C7 | H1 | 125.9° | 121.1° |
| C2 | C1 | C7 | N23 | 114.8° | 62.2° |
| C2 | C1 | C7 | O22 | 65.1° | 117.8° |
| C1 | C2 | C3 | H3 | 90.4° | 82.8° |
| C1 | C2 | C3 | H3A | 150.7° | 153.4° |
| C1 | C2 | H2 | H2A | 121.6° | 123.1° |
| C1 | C7 | N23 | O22 | 179.9° | 180.0° |
| C1 | C7 | N23 | C24 | 172.6° | 180.0° |
| C7 | C1 | C2 | H2 | 99.4° | 100.2° |
| C7 | C1 | C2 | H2A | 19.2° | 23.0° |
| C1 | C7 | N23 | HN23 | 7.4° | 0.0° |
| C7 | N23 | C24 | HN23 | 180.0° | 180.0° |
| C7 | N23 | C24 | C25 | 119.6° | 180.0° |
| N23 | C7 | C1 | H1 | 11.1° | 58.9° |
| C7 | N23 | C24 | H24 | 120.4° | 60.1° |
| C7 | N23 | C24 | H24A | 0.3° | 60.0° |
| O22 | C7 | N23 | C24 | 7.3° | 0.0° |
| O22 | C7 | C1 | H1 | 169.0° | 121.1° |
| O22 | C7 | N23 | HN23 | 172.7° | 180.0° |
| N23 | C24 | C25 | H24 | 120.0° | 119.9° |
| N23 | C24 | C25 | H24A | 119.3° | 120.0° |
| N23 | C24 | C25 | C30 | 64.3° | 90.0° |
| N23 | C24 | C25 | C26 | 115.7° | 90.3° |
| N23 | C24 | H24 | H24A | 119.3° | 120.1° |
| C24 | C25 | C30 | C26 | 180.0° | 179.7° |
| C24 | C25 | C30 | C29 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 180.0° | 179.8° |
| C25 | C24 | N23 | HN23 | 60.4° | 0.0° |
| C25 | C24 | H24 | H24A | 119.3° | 120.0° |
| C24 | C25 | C30 | H30 | 0.0° | 0.1° |
| C24 | C25 | C26 | H26 | 0.0° | 0.0° |
| C25 | C30 | C29 | H30 | 180.0° | 179.9° |
| C25 | C30 | C29 | C28 | 0.0° | 0.1° |
| C25 | C30 | C29 | CL21 | 179.9° | 180.0° |
| C30 | C25 | C26 | C27 | 0.0° | 0.5° |
| C30 | C25 | C24 | H24 | 55.7° | 29.9° |
| C30 | C25 | C24 | H24A | 176.4° | 150.0° |
| C30 | C25 | C26 | H26 | 180.0° | 179.7° |
| C26 | C25 | C30 | C29 | 0.0° | 0.3° |
| C25 | C26 | C27 | C28 | 0.0° | 0.5° |
| C25 | C26 | C27 | H26 | 180.0° | 179.8° |
| C26 | C25 | C24 | H24 | 124.3° | 149.8° |
| C26 | C25 | C24 | H24A | 3.6° | 29.7° |
| C26 | C25 | C30 | H30 | 180.0° | 179.8° |
| C25 | C26 | C27 | H27 | 180.0° | 179.8° |
| C30 | C29 | C28 | CL21 | 179.9° | 180.0° |
| C30 | C29 | C28 | C27 | 0.0° | 0.1° |
| C30 | C29 | C28 | H28 | 180.0° | 180.0° |
| C29 | C28 | C27 | H28 | 180.0° | 179.9° |
| C29 | C28 | C27 | C26 | 0.0° | 0.3° |
| C28 | C29 | C30 | H30 | 180.0° | 180.0° |
| C29 | C28 | C27 | H27 | 180.0° | 180.0° |
| CL21 | C29 | C28 | C27 | 179.9° | 180.0° |
| CL21 | C29 | C30 | H30 | 0.1° | 0.0° |
| CL21 | C29 | C28 | H28 | 0.0° | 0.0° |
| C28 | C27 | C26 | H27 | 180.0° | 179.8° |
| C28 | C27 | C26 | H26 | 180.0° | 179.7° |
| C26 | C27 | C28 | H28 | 180.0° | 179.8° |
| C13 | C12 | C18 | H12 | 119.5° | 120.0° |
| C13 | C12 | C16 | H16 | 163.6° | 55.0° |
| C13 | C12 | C16 | H16A | 41.2° | 175.0° |
| C12 | C13 | H13 | H13A | 120.0° | 120.0° |
| C12 | C13 | H13 | H13B | 120.0° | 120.0° |
| C12 | C13 | H13A | H13B | 120.0° | 120.0° |
| C13 | C12 | C18 | H18 | 70.1° | 180.0° |
| C13 | C12 | C18 | H18A | 49.9° | 60.0° |
| C13 | C12 | C18 | H18B | 169.9° | 60.0° |
| C18 | C12 | C16 | H16 | 42.0° | 65.0° |
| C18 | C12 | C16 | H16A | 80.4° | 55.0° |
| C18 | C12 | C13 | H13 | 164.5° | 60.0° |
| C18 | C12 | C13 | H13A | 44.5° | 60.0° |
| C18 | C12 | C13 | H13B | 75.5° | 180.0° |
| C12 | C18 | H18 | H18A | 120.0° | 120.0° |
| C12 | C18 | H18 | H18B | 120.0° | 120.0° |
| C12 | C18 | H18A | H18B | 120.0° | 120.0° |
| H16 | C16 | C15 | H15 | 179.9° | 65.0° |
| H16 | C16 | C12 | H12 | 77.2° | 175.0° |
| H16A | C16 | C15 | H15 | 57.5° | 175.0° |
| H16A | C16 | C12 | H12 | 160.4° | 65.1° |
| HN2 | N2 | C15 | H15 | 119.5° | 179.9° |
| HN2A | N2 | C15 | H15 | 120.5° | 56.0° |
| H4 | C4 | C3 | H3 | 24.1° | 37.8° |
| H4 | C4 | C3 | H3A | 94.8° | 86.0° |
| H4A | C4 | C3 | H3 | 141.1° | 160.1° |
| H4A | C4 | C3 | H3A | 22.2° | 36.3° |
| H3 | C3 | C2 | H2 | 29.6° | 35.8° |
| H3 | C3 | C2 | H2A | 148.2° | 159.1° |
| H3A | C3 | C2 | H2 | 89.3° | 88.0° |
| H3A | C3 | C2 | H2A | 29.3° | 35.2° |
| H2 | C2 | C1 | H1 | 19.9° | 21.0° |
| H2A | C2 | C1 | H1 | 138.5° | 144.2° |
| HN23 | N23 | C24 | H24 | 59.6° | 119.9° |
| HN23 | N23 | C24 | H24A | 179.7° | 120.0° |
| H28 | C28 | C27 | H27 | 0.0° | 0.0° |
| H27 | C27 | C26 | H26 | 0.0° | 0.1° |
| H12 | C12 | C13 | H13 | 45.1° | 179.9° |
| H12 | C12 | C13 | H13A | 74.9° | 60.0° |
| H12 | C12 | C13 | H13B | 165.1° | 60.0° |
| H12 | C12 | C18 | H18 | 170.4° | 60.0° |
| H12 | C12 | C18 | H18A | 69.6° | 60.0° |
| H12 | C12 | C18 | H18B | 50.4° | 180.0° |
| H13 | C13 | H13A | H13B | 120.0° | 120.0° |
| H18 | C18 | H18A | H18B | 120.0° | 120.0° |
