R5R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C13 | doub | 1.36Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.41Å | 1.43Å | Aromatic |
| C13 | C12 | sing | 1.40Å | 1.38Å | Aromatic |
| C15 | N16 | doub | 1.32Å | 1.40Å | Aromatic |
| C15 | N10 | sing | 1.37Å | 1.34Å | Aromatic |
| C12 | C17 | sing | 1.51Å | 1.54Å | |
| C12 | C11 | doub | 1.35Å | 1.40Å | Aromatic |
| N16 | C08 | sing | 1.34Å | 1.33Å | Aromatic |
| N10 | C11 | sing | 1.37Å | 1.39Å | Aromatic |
| N10 | C09 | sing | 1.37Å | 1.37Å | Aromatic |
| C08 | C09 | doub | 1.36Å | 1.38Å | Aromatic |
| C08 | C05 | sing | 1.48Å | 1.56Å | |
| C06 | C05 | doub | 1.39Å | 1.39Å | Aromatic |
| C06 | C07 | sing | 1.38Å | 1.41Å | Aromatic |
| C09 | C18 | sing | 1.51Å | 1.55Å | |
| C05 | C04 | sing | 1.39Å | 1.39Å | Aromatic |
| O20 | C19 | doub | 1.21Å | 1.19Å | |
| C07 | C02 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | C03 | doub | 1.38Å | 1.40Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
| C02 | C01 | sing | 1.51Å | 1.54Å | |
| C19 | C18 | sing | 1.51Å | 1.54Å | |
| C19 | N21 | sing | 1.35Å | 1.47Å | |
| C23 | N21 | sing | 1.46Å | 1.45Å | |
| N21 | C22 | sing | 1.47Å | 1.46Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C22 | H5 | sing | 1.09Å | 1.10Å | |
| C22 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| C01 | H10 | sing | 1.09Å | 1.10Å | |
| C03 | H11 | sing | 1.08Å | 1.08Å | |
| C04 | H12 | sing | 1.08Å | 1.08Å | |
| C06 | H13 | sing | 1.08Å | 1.08Å | |
| C07 | H14 | sing | 1.08Å | 1.08Å | |
| C11 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C23 | H19 | sing | 1.09Å | 1.10Å | |
| C23 | H20 | sing | 1.09Å | 1.10Å | |
| C23 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C14 | C15 | 120.2° | 119.3° |
| C14 | C13 | C12 | 119.5° | 119.7° |
| C14 | C13 | H1 | 120.2° | 120.1° |
| C13 | C14 | H16 | 119.9° | 120.3° |
| C14 | C15 | N16 | 132.5° | 132.1° |
| C14 | C15 | N10 | 119.8° | 119.6° |
| C15 | C14 | H16 | 119.9° | 120.3° |
| C13 | C12 | C17 | 120.8° | 119.8° |
| C13 | C12 | C11 | 119.8° | 120.3° |
| C12 | C13 | H1 | 120.2° | 120.2° |
| N16 | C15 | N10 | 107.8° | 108.2° |
| C15 | N16 | C08 | 108.4° | 109.1° |
| C15 | N10 | C11 | 120.5° | 120.4° |
| C15 | N10 | C09 | 108.2° | 107.2° |
| C17 | C12 | C11 | 119.4° | 119.9° |
| C12 | C17 | H2 | 109.5° | 109.5° |
| C12 | C17 | H3 | 109.5° | 109.5° |
| C12 | C17 | H4 | 109.4° | 109.5° |
| C12 | C11 | N10 | 120.2° | 120.7° |
| C12 | C11 | H15 | 119.9° | 119.7° |
| N16 | C08 | C09 | 108.0° | 108.3° |
| N16 | C08 | C05 | 125.1° | 125.8° |
| C11 | N10 | C09 | 131.2° | 132.4° |
| N10 | C11 | H15 | 119.9° | 119.6° |
| N10 | C09 | C08 | 107.6° | 107.1° |
| N10 | C09 | C18 | 126.7° | 126.4° |
| C09 | C08 | C05 | 126.9° | 125.9° |
| C08 | C09 | C18 | 125.7° | 126.4° |
| C08 | C05 | C06 | 120.1° | 120.1° |
| C08 | C05 | C04 | 120.2° | 120.1° |
| C05 | C06 | C07 | 119.8° | 119.8° |
| C06 | C05 | C04 | 119.7° | 119.8° |
| C05 | C06 | H13 | 120.1° | 120.1° |
| C06 | C07 | C02 | 120.2° | 120.2° |
| C07 | C06 | H13 | 120.1° | 120.1° |
| C06 | C07 | H14 | 119.9° | 119.8° |
| C09 | C18 | C19 | 112.4° | 109.5° |
| C09 | C18 | H17 | 108.7° | 109.4° |
| C09 | C18 | H18 | 108.7° | 109.4° |
| C05 | C04 | C03 | 120.3° | 119.9° |
| C05 | C04 | H12 | 119.8° | 120.1° |
| O20 | C19 | C18 | 119.8° | 120.0° |
| O20 | C19 | N21 | 120.6° | 120.1° |
| C07 | C02 | C03 | 120.1° | 120.2° |
| C07 | C02 | C01 | 119.8° | 119.9° |
| C02 | C07 | H14 | 119.9° | 120.0° |
| C04 | C03 | C02 | 119.8° | 120.1° |
| C04 | C03 | H11 | 120.1° | 119.9° |
| C03 | C04 | H12 | 119.8° | 120.0° |
| C03 | C02 | C01 | 120.1° | 119.9° |
| C02 | C03 | H11 | 120.1° | 119.9° |
| C02 | C01 | H8 | 109.5° | 109.5° |
| C02 | C01 | H9 | 109.5° | 109.4° |
| C02 | C01 | H10 | 109.5° | 109.5° |
| C18 | C19 | N21 | 119.6° | 120.0° |
| C19 | C18 | H17 | 108.8° | 109.5° |
| C19 | C18 | H18 | 108.8° | 109.5° |
| C19 | N21 | C23 | 119.7° | 120.0° |
| C19 | N21 | C22 | 120.2° | 120.1° |
| C23 | N21 | C22 | 120.2° | 120.0° |
| N21 | C23 | H19 | 109.5° | 109.5° |
| N21 | C23 | H20 | 109.4° | 109.5° |
| N21 | C23 | H21 | 109.5° | 109.5° |
| N21 | C22 | H5 | 109.5° | 109.5° |
| N21 | C22 | H6 | 109.5° | 109.5° |
| N21 | C22 | H7 | 109.5° | 109.4° |
| H2 | C17 | H3 | 109.5° | 109.5° |
| H2 | C17 | H4 | 109.5° | 109.5° |
| H3 | C17 | H4 | 109.5° | 109.5° |
| H5 | C22 | H6 | 109.5° | 109.5° |
| H5 | C22 | H7 | 109.4° | 109.5° |
| H6 | C22 | H7 | 109.5° | 109.4° |
| H8 | C01 | H9 | 109.5° | 109.5° |
| H8 | C01 | H10 | 109.5° | 109.5° |
| H9 | C01 | H10 | 109.5° | 109.4° |
| H17 | C18 | H18 | 109.4° | 109.5° |
| H19 | C23 | H20 | 109.5° | 109.5° |
| H19 | C23 | H21 | 109.5° | 109.4° |
| H20 | C23 | H21 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C14 | C15 | H16 | 180.0° | 179.9° |
| C14 | C13 | C12 | H1 | 180.0° | 179.7° |
| C13 | C14 | C15 | N16 | 179.9° | 179.9° |
| C13 | C14 | C15 | N10 | 0.3° | 0.0° |
| C14 | C13 | C12 | C17 | 179.8° | 179.7° |
| C14 | C13 | C12 | C11 | 0.0° | 0.2° |
| C15 | C14 | C13 | C12 | 0.3° | 0.0° |
| C14 | C15 | N16 | N10 | 179.8° | 179.9° |
| C14 | C15 | N16 | C08 | 179.6° | 180.0° |
| C14 | C15 | N10 | C11 | 0.0° | 0.3° |
| C14 | C15 | N10 | C09 | 179.8° | 180.0° |
| C15 | C14 | C13 | H1 | 179.6° | 179.7° |
| C13 | C12 | C17 | C11 | 179.9° | 179.9° |
| C13 | C12 | C11 | N10 | 0.3° | 0.5° |
| C13 | C12 | C17 | H2 | 89.9° | 0.0° |
| C13 | C12 | C17 | H3 | 150.0° | 120.0° |
| C13 | C12 | C17 | H4 | 30.1° | 120.0° |
| C13 | C12 | C11 | H15 | 179.7° | 180.0° |
| C12 | C13 | C14 | H16 | 179.7° | 180.0° |
| N16 | C15 | N10 | C11 | 179.8° | 179.7° |
| N16 | C15 | N10 | C09 | 0.0° | 0.0° |
| C15 | N16 | C08 | C09 | 0.2° | 0.0° |
| C15 | N16 | C08 | C05 | 179.8° | 180.0° |
| N16 | C15 | C14 | H16 | 0.1° | 0.0° |
| C15 | N10 | C11 | C12 | 0.3° | 0.6° |
| N10 | C15 | N16 | C08 | 0.2° | 0.0° |
| C15 | N10 | C11 | C09 | 179.7° | 179.6° |
| C15 | N10 | C09 | C08 | 0.1° | 0.0° |
| C15 | N10 | C09 | C18 | 180.0° | 180.0° |
| C15 | N10 | C11 | H15 | 179.7° | 180.0° |
| N10 | C15 | C14 | H16 | 179.7° | 179.9° |
| C17 | C12 | C11 | N10 | 179.8° | 179.4° |
| C17 | C12 | C13 | H1 | 0.2° | 0.0° |
| C12 | C17 | H2 | H3 | 120.0° | 120.0° |
| C12 | C17 | H2 | H4 | 120.0° | 120.0° |
| C12 | C17 | H3 | H4 | 120.0° | 120.0° |
| C17 | C12 | C11 | H15 | 0.2° | 0.1° |
| C12 | C11 | N10 | H15 | 180.0° | 179.5° |
| C12 | C11 | N10 | C09 | 180.0° | 179.8° |
| C11 | C12 | C13 | H1 | 179.9° | 180.0° |
| C11 | C12 | C17 | H2 | 90.0° | 180.0° |
| C11 | C12 | C17 | H3 | 30.1° | 59.9° |
| C11 | C12 | C17 | H4 | 150.0° | 60.0° |
| N16 | C08 | C09 | N10 | 0.2° | 0.0° |
| N16 | C08 | C09 | C05 | 179.6° | 180.0° |
| N16 | C08 | C05 | C06 | 83.7° | 42.3° |
| N16 | C08 | C09 | C18 | 179.9° | 180.0° |
| N16 | C08 | C05 | C04 | 95.3° | 137.7° |
| C11 | N10 | C09 | C08 | 179.6° | 179.7° |
| C11 | N10 | C09 | C18 | 0.3° | 0.3° |
| N10 | C09 | C08 | C18 | 179.9° | 180.0° |
| N10 | C09 | C08 | C05 | 179.8° | 180.0° |
| N10 | C09 | C18 | C19 | 62.5° | 84.5° |
| C09 | N10 | C11 | H15 | 0.0° | 0.3° |
| N10 | C09 | C18 | H17 | 177.1° | 155.5° |
| N10 | C09 | C18 | H18 | 58.0° | 35.5° |
| C09 | C08 | C05 | C06 | 96.7° | 137.7° |
| C09 | C08 | C05 | C04 | 84.3° | 42.2° |
| C08 | C09 | C18 | C19 | 117.4° | 95.5° |
| C08 | C09 | C18 | H17 | 3.1° | 24.5° |
| C08 | C09 | C18 | H18 | 122.2° | 144.5° |
| C08 | C05 | C06 | C04 | 179.0° | 179.9° |
| C08 | C05 | C06 | C07 | 179.5° | 179.7° |
| C05 | C08 | C09 | C18 | 0.3° | 0.0° |
| C08 | C05 | C04 | C03 | 179.8° | 180.0° |
| C08 | C05 | C04 | H12 | 0.2° | 0.1° |
| C08 | C05 | C06 | H13 | 0.5° | 0.1° |
| C05 | C06 | C07 | H13 | 180.0° | 179.8° |
| C05 | C06 | C07 | C02 | 0.2° | 0.5° |
| C06 | C05 | C04 | C03 | 0.8° | 0.1° |
| C06 | C05 | C04 | H12 | 179.2° | 180.0° |
| C05 | C06 | C07 | H14 | 179.8° | 180.0° |
| C07 | C06 | C05 | C04 | 0.5° | 0.2° |
| C06 | C07 | C02 | H14 | 180.0° | 179.5° |
| C06 | C07 | C02 | C03 | 0.6° | 0.5° |
| C06 | C07 | C02 | C01 | 179.6° | 179.7° |
| C09 | C18 | C19 | O20 | 14.5° | 0.0° |
| C09 | C18 | C19 | H17 | 120.4° | 120.0° |
| C09 | C18 | C19 | H18 | 120.4° | 120.0° |
| C09 | C18 | C19 | N21 | 165.9° | 180.0° |
| C09 | C18 | H17 | H18 | 118.6° | 119.9° |
| C05 | C04 | C03 | H12 | 180.0° | 179.9° |
| C05 | C04 | C03 | C02 | 0.4° | 0.0° |
| C05 | C04 | C03 | H11 | 179.6° | 180.0° |
| C04 | C05 | C06 | H13 | 179.5° | 180.0° |
| O20 | C19 | C18 | N21 | 179.6° | 180.0° |
| O20 | C19 | N21 | C23 | 0.0° | 0.0° |
| O20 | C19 | N21 | C22 | 180.0° | 180.0° |
| O20 | C19 | C18 | H17 | 134.9° | 120.0° |
| O20 | C19 | C18 | H18 | 106.0° | 120.0° |
| C07 | C02 | C03 | C04 | 0.3° | 0.3° |
| C07 | C02 | C03 | C01 | 179.8° | 179.7° |
| C07 | C02 | C01 | H8 | 89.9° | 90.2° |
| C07 | C02 | C01 | H9 | 150.1° | 29.7° |
| C07 | C02 | C01 | H10 | 30.1° | 149.7° |
| C07 | C02 | C03 | H11 | 179.7° | 179.7° |
| C02 | C07 | C06 | H13 | 179.8° | 179.7° |
| C04 | C03 | C02 | H11 | 180.0° | 179.9° |
| C04 | C03 | C02 | C01 | 179.9° | 180.0° |
| C03 | C02 | C01 | H8 | 89.9° | 90.1° |
| C03 | C02 | C01 | H9 | 30.1° | 150.0° |
| C03 | C02 | C01 | H10 | 150.1° | 30.0° |
| C02 | C03 | C04 | H12 | 179.6° | 179.9° |
| C03 | C02 | C07 | H14 | 179.4° | 180.0° |
| C02 | C01 | H8 | H9 | 120.0° | 119.9° |
| C02 | C01 | H8 | H10 | 120.0° | 120.1° |
| C02 | C01 | H9 | H10 | 120.0° | 120.0° |
| C01 | C02 | C03 | H11 | 0.1° | 0.0° |
| C01 | C02 | C07 | H14 | 0.4° | 0.3° |
| C18 | C19 | N21 | C23 | 179.6° | 180.0° |
| C18 | C19 | N21 | C22 | 0.4° | 0.0° |
| C19 | C18 | H17 | H18 | 118.7° | 120.1° |
| C19 | N21 | C23 | C22 | 180.0° | 180.0° |
| C19 | N21 | C22 | H5 | 180.0° | 90.0° |
| C19 | N21 | C22 | H6 | 60.0° | 150.0° |
| C19 | N21 | C22 | H7 | 60.0° | 30.0° |
| N21 | C19 | C18 | H17 | 45.4° | 60.0° |
| N21 | C19 | C18 | H18 | 73.7° | 60.0° |
| C19 | N21 | C23 | H19 | 180.0° | 0.0° |
| C19 | N21 | C23 | H20 | 60.0° | 120.0° |
| C19 | N21 | C23 | H21 | 60.0° | 120.0° |
| C23 | N21 | C22 | H5 | 0.0° | 90.0° |
| C23 | N21 | C22 | H6 | 120.1° | 30.1° |
| C23 | N21 | C22 | H7 | 119.9° | 150.0° |
| N21 | C23 | H19 | H20 | 120.0° | 120.1° |
| N21 | C23 | H19 | H21 | 120.0° | 120.0° |
| N21 | C23 | H20 | H21 | 120.0° | 120.1° |
| N21 | C22 | H5 | H6 | 120.0° | 120.0° |
| N21 | C22 | H5 | H7 | 120.0° | 120.0° |
| N21 | C22 | H6 | H7 | 120.0° | 119.9° |
| C22 | N21 | C23 | H19 | 0.0° | 179.9° |
| C22 | N21 | C23 | H20 | 120.0° | 60.0° |
| C22 | N21 | C23 | H21 | 120.0° | 60.0° |
| H1 | C13 | C14 | H16 | 0.3° | 0.2° |
| H2 | C17 | H3 | H4 | 120.0° | 120.0° |
| H5 | C22 | H6 | H7 | 120.0° | 120.0° |
| H8 | C01 | H9 | H10 | 120.0° | 120.0° |
| H11 | C03 | C04 | H12 | 0.4° | 0.1° |
| H13 | C06 | C07 | H14 | 0.2° | 0.2° |
| H19 | C23 | H20 | H21 | 120.0° | 119.9° |
