1PP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O27 | C17 | doub | 1.22Å | 1.22Å | |
| C17 | N18 | sing | 1.35Å | 1.34Å | |
| C17 | N16 | sing | 1.35Å | 1.34Å | |
| N18 | C19 | sing | 1.40Å | 1.36Å | |
| N18 | H18 | sing | 0.97Å | 1.00Å | |
| C19 | C20 | doub | 1.39Å | 1.37Å | Aromatic |
| C19 | C24 | sing | 1.39Å | 1.40Å | Aromatic |
| C20 | CL1 | sing | 1.74Å | 1.77Å | |
| C20 | C21 | sing | 1.38Å | 1.48Å | Aromatic |
| C21 | CL2 | sing | 1.74Å | 1.79Å | |
| C21 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.41Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| N16 | C11 | sing | 1.39Å | 1.34Å | |
| N16 | H16 | sing | 0.97Å | 1.00Å | |
| C11 | C10 | doub | 1.36Å | 1.40Å | Aromatic |
| C11 | N7 | sing | 1.36Å | 1.35Å | Aromatic |
| C10 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | C12 | sing | 1.51Å | 1.52Å | |
| C9 | N8 | doub | 1.31Å | 1.34Å | Aromatic |
| C12 | C15 | sing | 1.53Å | 1.53Å | |
| C12 | C14 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H153 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H143 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H133 | sing | 1.09Å | 1.10Å | |
| N8 | N7 | sing | 1.40Å | 1.41Å | Aromatic |
| N7 | C5 | sing | 1.40Å | 1.38Å | |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.41Å | Aromatic |
| C6 | C1 | doub | 1.38Å | 1.43Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C4 | C3 | sing | 1.38Å | 1.43Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | C2 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | C1 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O27 | C17 | N18 | 121.4° | 120.0° |
| O27 | C17 | N16 | 121.8° | 120.0° |
| N18 | C17 | N16 | 116.8° | 120.1° |
| C17 | N18 | C19 | 123.8° | 120.0° |
| C17 | N18 | H18 | 118.1° | 119.9° |
| C17 | N16 | C11 | 123.9° | 120.1° |
| C17 | N16 | H16 | 118.0° | 119.9° |
| C19 | N18 | H18 | 118.1° | 120.0° |
| N18 | C19 | C20 | 117.2° | 120.1° |
| N18 | C19 | C24 | 124.1° | 120.1° |
| C20 | C19 | C24 | 118.7° | 119.8° |
| C19 | C20 | CL1 | 120.3° | 120.0° |
| C19 | C20 | C21 | 121.3° | 119.9° |
| C19 | C24 | C23 | 120.8° | 120.0° |
| C19 | C24 | H24 | 119.6° | 120.0° |
| CL1 | C20 | C21 | 118.3° | 120.0° |
| C20 | C21 | CL2 | 117.7° | 120.0° |
| C20 | C21 | C22 | 119.0° | 120.0° |
| CL2 | C21 | C22 | 123.3° | 120.0° |
| C21 | C22 | C23 | 117.9° | 120.2° |
| C21 | C22 | H22 | 121.0° | 119.9° |
| C23 | C22 | H22 | 121.1° | 120.0° |
| C22 | C23 | C24 | 122.2° | 120.1° |
| C22 | C23 | H23 | 118.9° | 119.9° |
| C24 | C23 | H23 | 118.9° | 120.0° |
| C23 | C24 | H24 | 119.6° | 120.0° |
| C11 | N16 | H16 | 118.0° | 120.0° |
| N16 | C11 | C10 | 130.5° | 126.2° |
| N16 | C11 | N7 | 119.7° | 126.3° |
| C10 | C11 | N7 | 109.6° | 107.4° |
| C11 | C10 | C9 | 101.7° | 107.9° |
| C11 | C10 | H10 | 129.2° | 126.1° |
| C11 | N7 | N8 | 110.8° | 107.8° |
| C11 | N7 | C5 | 130.1° | 126.1° |
| C9 | C10 | H10 | 129.2° | 126.1° |
| C10 | C9 | C12 | 124.2° | 125.8° |
| C10 | C9 | N8 | 115.6° | 108.5° |
| C12 | C9 | N8 | 120.2° | 125.7° |
| C9 | C12 | C15 | 106.1° | 109.5° |
| C9 | C12 | C14 | 109.4° | 109.5° |
| C9 | C12 | C13 | 109.1° | 109.4° |
| C9 | N8 | N7 | 102.3° | 108.4° |
| C15 | C12 | C14 | 112.9° | 109.5° |
| C15 | C12 | C13 | 110.0° | 109.5° |
| C12 | C15 | H151 | 109.5° | 109.4° |
| C12 | C15 | H152 | 109.5° | 109.4° |
| C12 | C15 | H153 | 109.5° | 109.5° |
| C14 | C12 | C13 | 109.2° | 109.5° |
| C12 | C14 | H141 | 109.5° | 109.5° |
| C12 | C14 | H142 | 109.5° | 109.5° |
| C12 | C14 | H143 | 109.4° | 109.5° |
| C12 | C13 | H131 | 109.5° | 109.5° |
| C12 | C13 | H132 | 109.4° | 109.5° |
| C12 | C13 | H133 | 109.5° | 109.5° |
| H151 | C15 | H152 | 109.4° | 109.5° |
| H151 | C15 | H153 | 109.5° | 109.5° |
| H152 | C15 | H153 | 109.5° | 109.5° |
| H141 | C14 | H142 | 109.5° | 109.5° |
| H141 | C14 | H143 | 109.5° | 109.5° |
| H142 | C14 | H143 | 109.5° | 109.4° |
| H131 | C13 | H132 | 109.5° | 109.4° |
| H131 | C13 | H133 | 109.5° | 109.5° |
| H132 | C13 | H133 | 109.5° | 109.5° |
| N8 | N7 | C5 | 118.9° | 126.1° |
| N7 | C5 | C6 | 124.2° | 120.1° |
| N7 | C5 | C4 | 123.5° | 120.0° |
| C6 | C5 | C4 | 112.3° | 119.9° |
| C5 | C6 | C1 | 124.9° | 119.9° |
| C5 | C6 | H6 | 117.6° | 120.1° |
| C5 | C4 | C3 | 125.3° | 119.9° |
| C5 | C4 | H4 | 117.4° | 120.1° |
| C1 | C6 | H6 | 117.5° | 120.0° |
| C6 | C1 | C2 | 120.9° | 120.1° |
| C6 | C1 | H1 | 119.5° | 119.9° |
| C3 | C4 | H4 | 117.4° | 120.0° |
| C4 | C3 | C2 | 120.1° | 120.1° |
| C4 | C3 | H3 | 119.9° | 120.0° |
| C2 | C3 | H3 | 120.0° | 120.0° |
| C3 | C2 | C1 | 116.3° | 120.1° |
| C3 | C2 | H2 | 121.9° | 119.9° |
| C1 | C2 | H2 | 121.8° | 120.0° |
| C2 | C1 | H1 | 119.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O27 | C17 | N18 | N16 | 179.7° | 179.7° |
| O27 | C17 | N18 | C19 | 0.7° | 4.5° |
| O27 | C17 | N18 | H18 | 179.3° | 175.5° |
| O27 | C17 | N16 | C11 | 1.2° | 0.0° |
| O27 | C17 | N16 | H16 | 178.9° | 180.0° |
| C17 | N18 | C19 | H18 | 180.0° | 180.0° |
| C17 | N18 | C19 | C20 | 142.3° | 145.0° |
| C17 | N18 | C19 | C24 | 36.9° | 34.7° |
| N18 | C17 | N16 | C11 | 179.1° | 179.7° |
| N18 | C17 | N16 | H16 | 0.9° | 0.2° |
| N16 | C17 | N18 | C19 | 179.5° | 175.8° |
| N16 | C17 | N18 | H18 | 0.5° | 4.2° |
| C17 | N16 | C11 | H16 | 180.0° | 180.0° |
| C17 | N16 | C11 | C10 | 39.8° | 0.0° |
| C17 | N16 | C11 | N7 | 146.0° | 179.7° |
| N18 | C19 | C20 | C24 | 179.3° | 179.7° |
| N18 | C19 | C20 | CL1 | 0.6° | 0.0° |
| N18 | C19 | C20 | C21 | 179.2° | 180.0° |
| N18 | C19 | C24 | C23 | 179.8° | 179.8° |
| N18 | C19 | C24 | H24 | 0.2° | 0.0° |
| H18 | N18 | C19 | C20 | 37.7° | 35.0° |
| H18 | N18 | C19 | C24 | 143.1° | 145.3° |
| C19 | C20 | CL1 | C21 | 178.6° | 180.0° |
| C19 | C20 | C21 | CL2 | 178.8° | 180.0° |
| C19 | C20 | C21 | C22 | 1.0° | 0.0° |
| C20 | C19 | C24 | C23 | 1.0° | 0.5° |
| C20 | C19 | C24 | H24 | 179.0° | 179.7° |
| C24 | C19 | C20 | CL1 | 178.7° | 179.7° |
| C24 | C19 | C20 | C21 | 0.1° | 0.3° |
| C19 | C24 | C23 | C22 | 1.2° | 0.5° |
| C19 | C24 | C23 | H24 | 180.0° | 179.7° |
| C19 | C24 | C23 | H23 | 178.8° | 179.7° |
| CL1 | C20 | C21 | CL2 | 2.6° | 0.0° |
| CL1 | C20 | C21 | C22 | 179.6° | 179.9° |
| C20 | C21 | CL2 | C22 | 177.8° | 179.9° |
| C20 | C21 | C22 | C23 | 0.8° | 0.0° |
| C20 | C21 | C22 | H22 | 179.2° | 180.0° |
| CL2 | C21 | C22 | C23 | 178.5° | 180.0° |
| CL2 | C21 | C22 | H22 | 1.5° | 0.1° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.3° | 0.3° |
| C21 | C22 | C23 | H23 | 179.7° | 179.9° |
| C22 | C23 | C24 | H23 | 180.0° | 179.8° |
| C22 | C23 | C24 | H24 | 178.8° | 179.7° |
| H22 | C22 | C23 | C24 | 179.7° | 179.8° |
| H22 | C22 | C23 | H23 | 0.3° | 0.0° |
| H23 | C23 | C24 | H24 | 1.2° | 0.0° |
| N16 | C11 | C10 | N7 | 174.7° | 179.7° |
| N16 | C11 | C10 | C9 | 177.2° | 180.0° |
| N16 | C11 | C10 | H10 | 2.8° | 0.0° |
| N16 | C11 | N7 | N8 | 177.7° | 179.9° |
| N16 | C11 | N7 | C5 | 7.2° | 0.0° |
| H16 | N16 | C11 | C10 | 140.2° | 180.0° |
| H16 | N16 | C11 | N7 | 34.0° | 0.3° |
| C11 | C10 | C9 | H10 | 180.0° | 180.0° |
| C11 | C10 | C9 | C12 | 179.6° | 180.0° |
| C11 | C10 | C9 | N8 | 2.0° | 0.0° |
| C10 | C11 | N7 | N8 | 2.4° | 0.4° |
| C10 | C11 | N7 | C5 | 177.5° | 179.8° |
| N7 | C11 | C10 | C9 | 2.5° | 0.2° |
| N7 | C11 | C10 | H10 | 177.5° | 179.8° |
| C11 | N7 | N8 | C9 | 1.0° | 0.3° |
| C11 | N7 | N8 | C5 | 175.7° | 179.9° |
| C11 | N7 | C5 | C6 | 39.8° | 145.0° |
| C11 | N7 | C5 | C4 | 141.3° | 35.2° |
| C10 | C9 | C12 | N8 | 177.5° | 179.9° |
| C10 | C9 | C12 | C15 | 75.0° | 75.0° |
| C10 | C9 | C12 | C14 | 47.1° | 165.0° |
| C10 | C9 | C12 | C13 | 166.5° | 45.0° |
| C10 | C9 | N8 | N7 | 0.7° | 0.2° |
| H10 | C10 | C9 | C12 | 0.4° | 0.1° |
| H10 | C10 | C9 | N8 | 178.0° | 180.0° |
| C9 | C12 | C15 | C14 | 119.8° | 120.0° |
| C9 | C12 | C15 | C13 | 117.9° | 120.0° |
| C9 | C12 | C14 | C13 | 119.4° | 120.0° |
| C9 | C12 | C15 | H151 | 180.0° | 60.0° |
| C9 | C12 | C15 | H152 | 60.0° | 180.0° |
| C9 | C12 | C15 | H153 | 60.0° | 60.0° |
| C9 | C12 | C14 | H141 | 180.0° | 60.0° |
| C9 | C12 | C14 | H142 | 60.0° | 180.0° |
| C9 | C12 | C14 | H143 | 60.0° | 60.1° |
| C9 | C12 | C13 | H131 | 180.0° | 60.0° |
| C9 | C12 | C13 | H132 | 60.0° | 179.9° |
| C9 | C12 | C13 | H133 | 60.0° | 60.0° |
| C12 | C9 | N8 | N7 | 178.4° | 179.8° |
| N8 | C9 | C12 | C15 | 102.6° | 105.0° |
| N8 | C9 | C12 | C14 | 135.4° | 15.0° |
| N8 | C9 | C12 | C13 | 16.0° | 135.0° |
| C9 | N8 | N7 | C5 | 176.8° | 179.8° |
| C15 | C12 | C14 | C13 | 122.7° | 120.0° |
| C12 | C15 | H151 | H152 | 120.0° | 120.0° |
| C12 | C15 | H151 | H153 | 120.0° | 120.0° |
| C12 | C15 | H152 | H153 | 120.0° | 120.0° |
| C15 | C12 | C14 | H141 | 62.1° | 180.0° |
| C15 | C12 | C14 | H142 | 177.9° | 60.0° |
| C15 | C12 | C14 | H143 | 57.9° | 59.9° |
| C15 | C12 | C13 | H131 | 63.9° | 60.0° |
| C15 | C12 | C13 | H132 | 56.1° | 60.0° |
| C15 | C12 | C13 | H133 | 176.0° | 180.0° |
| C14 | C12 | C15 | H151 | 60.2° | 60.0° |
| C14 | C12 | C15 | H152 | 59.8° | 60.0° |
| C14 | C12 | C15 | H153 | 179.8° | 180.0° |
| C12 | C14 | H141 | H142 | 120.0° | 120.0° |
| C12 | C14 | H141 | H143 | 120.0° | 120.0° |
| C12 | C14 | H142 | H143 | 120.0° | 120.0° |
| C14 | C12 | C13 | H131 | 60.5° | 180.0° |
| C14 | C12 | C13 | H132 | 179.5° | 60.1° |
| C14 | C12 | C13 | H133 | 59.6° | 60.0° |
| C13 | C12 | C15 | H151 | 62.1° | 180.0° |
| C13 | C12 | C15 | H152 | 177.9° | 60.0° |
| C13 | C12 | C15 | H153 | 58.0° | 60.0° |
| C13 | C12 | C14 | H141 | 60.6° | 60.0° |
| C13 | C12 | C14 | H142 | 59.4° | 60.0° |
| C13 | C12 | C14 | H143 | 179.4° | 179.9° |
| C12 | C13 | H131 | H132 | 120.0° | 120.0° |
| C12 | C13 | H131 | H133 | 120.0° | 120.1° |
| C12 | C13 | H132 | H133 | 120.0° | 120.1° |
| H151 | C15 | H152 | H153 | 120.0° | 120.0° |
| H141 | C14 | H142 | H143 | 120.0° | 120.0° |
| H131 | C13 | H132 | H133 | 120.0° | 119.9° |
| N8 | N7 | C5 | C6 | 134.9° | 34.9° |
| N8 | N7 | C5 | C4 | 43.9° | 144.9° |
| N7 | C5 | C6 | C4 | 178.9° | 179.8° |
| N7 | C5 | C6 | C1 | 175.4° | 180.0° |
| N7 | C5 | C6 | H6 | 4.6° | 0.0° |
| N7 | C5 | C4 | C3 | 178.5° | 180.0° |
| N7 | C5 | C4 | H4 | 1.5° | 0.1° |
| C5 | C6 | C1 | H6 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 0.5° | 0.2° |
| C6 | C5 | C4 | H4 | 179.5° | 179.7° |
| C5 | C6 | C1 | C2 | 5.3° | 0.0° |
| C5 | C6 | C1 | H1 | 174.7° | 180.0° |
| C4 | C5 | C6 | C1 | 3.6° | 0.2° |
| C4 | C5 | C6 | H6 | 176.4° | 179.8° |
| C5 | C4 | C3 | H4 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 1.0° | 0.0° |
| C5 | C4 | C3 | H3 | 179.0° | 179.9° |
| C6 | C1 | C2 | C3 | 3.4° | 0.2° |
| C6 | C1 | C2 | H1 | 180.0° | 179.9° |
| C6 | C1 | C2 | H2 | 176.6° | 180.0° |
| H6 | C6 | C1 | C2 | 174.7° | 180.0° |
| H6 | C6 | C1 | H1 | 5.3° | 0.1° |
| C4 | C3 | C2 | H3 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 0.5° | 0.2° |
| C4 | C3 | C2 | H2 | 179.5° | 180.0° |
| H4 | C4 | C3 | C2 | 179.0° | 179.9° |
| H4 | C4 | C3 | H3 | 1.0° | 0.0° |
| C3 | C2 | C1 | H2 | 180.0° | 179.8° |
| C3 | C2 | C1 | H1 | 176.6° | 179.7° |
| H3 | C3 | C2 | C1 | 179.5° | 179.7° |
| H3 | C3 | C2 | H2 | 0.5° | 0.1° |
| H2 | C2 | C1 | H1 | 3.4° | 0.1° |
