R63
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | N14 | doub | 1.31Å | 1.32Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.42Å | Aromatic |
| N11 | C12 | sing | 1.38Å | 1.36Å | Aromatic |
| N11 | C10 | sing | 1.38Å | 1.36Å | Aromatic |
| N14 | C15 | sing | 1.33Å | 1.33Å | Aromatic |
| C12 | C04 | doub | 1.41Å | 1.37Å | Aromatic |
| C21 | O20 | sing | 1.43Å | 1.40Å | |
| O18 | C19 | sing | 1.45Å | 1.40Å | |
| O18 | C16 | sing | 1.35Å | 1.40Å | |
| C10 | C09 | doub | 1.39Å | 1.42Å | Aromatic |
| C10 | C05 | sing | 1.40Å | 1.37Å | Aromatic |
| C09 | C08 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.48Å | 1.52Å | |
| C15 | C03 | doub | 1.39Å | 1.38Å | Aromatic |
| C04 | C05 | sing | 1.47Å | 1.46Å | Aromatic |
| C04 | C03 | sing | 1.39Å | 1.42Å | Aromatic |
| C05 | C06 | doub | 1.39Å | 1.41Å | Aromatic |
| C01 | C02 | sing | 1.53Å | 1.52Å | |
| C16 | O17 | doub | 1.21Å | 1.18Å | |
| C03 | C02 | sing | 1.51Å | 1.52Å | |
| C08 | O20 | sing | 1.36Å | 1.40Å | |
| C08 | C07 | doub | 1.40Å | 1.39Å | Aromatic |
| C23 | O22 | sing | 1.43Å | 1.40Å | |
| C06 | C07 | sing | 1.38Å | 1.39Å | Aromatic |
| C07 | O22 | sing | 1.36Å | 1.40Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C21 | H2 | sing | 1.09Å | 1.10Å | |
| C21 | H3 | sing | 1.09Å | 1.10Å | |
| C21 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C02 | H8 | sing | 1.09Å | 1.10Å | |
| C02 | H9 | sing | 1.09Å | 1.10Å | |
| C06 | H10 | sing | 1.08Å | 1.08Å | |
| C09 | H11 | sing | 1.08Å | 1.08Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C23 | H15 | sing | 1.09Å | 1.10Å | |
| C23 | H16 | sing | 1.09Å | 1.10Å | |
| C23 | H17 | sing | 1.09Å | 1.10Å | |
| N11 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N14 | C13 | C12 | 121.2° | 120.8° |
| C13 | N14 | C15 | 120.9° | 122.4° |
| N14 | C13 | H1 | 119.4° | 119.6° |
| C13 | C12 | N11 | 132.7° | 133.1° |
| C13 | C12 | C04 | 119.1° | 118.6° |
| C12 | C13 | H1 | 119.4° | 119.6° |
| C12 | N11 | C10 | 110.0° | 110.4° |
| N11 | C12 | C04 | 108.2° | 108.3° |
| C12 | N11 | H18 | 125.0° | 124.8° |
| N11 | C10 | C09 | 130.7° | 132.1° |
| N11 | C10 | C05 | 109.3° | 108.4° |
| C10 | N11 | H18 | 125.0° | 124.8° |
| N14 | C15 | C16 | 120.7° | 119.6° |
| N14 | C15 | C03 | 121.2° | 120.8° |
| C12 | C04 | C05 | 107.2° | 106.6° |
| C12 | C04 | C03 | 118.0° | 118.9° |
| C21 | O20 | C08 | 114.0° | 117.0° |
| O20 | C21 | H2 | 109.5° | 109.5° |
| O20 | C21 | H3 | 109.5° | 109.5° |
| O20 | C21 | H4 | 109.5° | 109.4° |
| C19 | O18 | C16 | 112.9° | 117.0° |
| O18 | C19 | H12 | 109.5° | 109.5° |
| O18 | C19 | H13 | 109.5° | 109.5° |
| O18 | C19 | H14 | 109.5° | 109.4° |
| O18 | C16 | C15 | 120.7° | 120.0° |
| O18 | C16 | O17 | 119.6° | 120.0° |
| C09 | C10 | C05 | 119.9° | 119.5° |
| C10 | C09 | C08 | 119.8° | 120.1° |
| C10 | C09 | H11 | 120.1° | 120.0° |
| C10 | C05 | C04 | 105.3° | 106.4° |
| C10 | C05 | C06 | 120.1° | 120.1° |
| C09 | C08 | O20 | 120.6° | 119.8° |
| C09 | C08 | C07 | 120.2° | 120.4° |
| C08 | C09 | H11 | 120.1° | 119.9° |
| C16 | C15 | C03 | 118.1° | 119.6° |
| C15 | C16 | O17 | 119.6° | 120.0° |
| C15 | C03 | C04 | 119.6° | 118.6° |
| C15 | C03 | C02 | 119.4° | 120.7° |
| C05 | C04 | C03 | 134.8° | 134.5° |
| C04 | C05 | C06 | 134.6° | 133.5° |
| C04 | C03 | C02 | 121.0° | 120.7° |
| C05 | C06 | C07 | 119.7° | 119.9° |
| C05 | C06 | H10 | 120.1° | 120.0° |
| C01 | C02 | C03 | 112.2° | 109.5° |
| C02 | C01 | H5 | 109.5° | 109.5° |
| C02 | C01 | H6 | 109.4° | 109.5° |
| C02 | C01 | H7 | 109.5° | 109.5° |
| C01 | C02 | H8 | 108.8° | 109.5° |
| C01 | C02 | H9 | 108.8° | 109.5° |
| C03 | C02 | H8 | 108.8° | 109.5° |
| C03 | C02 | H9 | 108.8° | 109.5° |
| O20 | C08 | C07 | 119.3° | 119.8° |
| C08 | C07 | C06 | 120.3° | 120.0° |
| C08 | C07 | O22 | 119.0° | 120.0° |
| C23 | O22 | C07 | 114.1° | 117.0° |
| O22 | C23 | H15 | 109.5° | 109.5° |
| O22 | C23 | H16 | 109.5° | 109.4° |
| O22 | C23 | H17 | 109.5° | 109.5° |
| C06 | C07 | O22 | 120.7° | 120.0° |
| C07 | C06 | H10 | 120.2° | 120.0° |
| H2 | C21 | H3 | 109.4° | 109.5° |
| H2 | C21 | H4 | 109.5° | 109.4° |
| H3 | C21 | H4 | 109.5° | 109.5° |
| H5 | C01 | H6 | 109.5° | 109.5° |
| H5 | C01 | H7 | 109.4° | 109.5° |
| H6 | C01 | H7 | 109.5° | 109.4° |
| H8 | C02 | H9 | 109.5° | 109.5° |
| H12 | C19 | H13 | 109.5° | 109.4° |
| H12 | C19 | H14 | 109.4° | 109.5° |
| H13 | C19 | H14 | 109.5° | 109.5° |
| H15 | C23 | H16 | 109.5° | 109.5° |
| H15 | C23 | H17 | 109.5° | 109.5° |
| H16 | C23 | H17 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N14 | C13 | C12 | H1 | 180.0° | 179.9° |
| N14 | C13 | C12 | N11 | 179.8° | 179.9° |
| N14 | C13 | C12 | C04 | 0.4° | 0.1° |
| C13 | N14 | C15 | C16 | 180.0° | 179.9° |
| C13 | N14 | C15 | C03 | 0.7° | 0.1° |
| C13 | C12 | N11 | C04 | 179.8° | 179.9° |
| C13 | C12 | N11 | C10 | 179.8° | 179.9° |
| C12 | C13 | N14 | C15 | 0.7° | 0.2° |
| C13 | C12 | C04 | C05 | 179.8° | 180.0° |
| C13 | C12 | C04 | C03 | 0.1° | 0.1° |
| C13 | C12 | N11 | H18 | 0.2° | 0.1° |
| C12 | N11 | C10 | H18 | 180.0° | 179.8° |
| C12 | N11 | C10 | C09 | 179.9° | 180.0° |
| C12 | N11 | C10 | C05 | 0.0° | 0.3° |
| N11 | C12 | C04 | C05 | 0.1° | 0.1° |
| N11 | C12 | C04 | C03 | 180.0° | 179.8° |
| N11 | C12 | C13 | H1 | 0.2° | 0.1° |
| C10 | N11 | C12 | C04 | 0.1° | 0.3° |
| N11 | C10 | C09 | C05 | 179.9° | 179.7° |
| N11 | C10 | C09 | C08 | 180.0° | 179.7° |
| N11 | C10 | C05 | C04 | 0.0° | 0.3° |
| N11 | C10 | C05 | C06 | 180.0° | 179.8° |
| N11 | C10 | C09 | H11 | 0.0° | 0.3° |
| N14 | C15 | C16 | O18 | 88.6° | 5.6° |
| N14 | C15 | C16 | C03 | 179.4° | 179.9° |
| N14 | C15 | C03 | C04 | 0.4° | 0.1° |
| N14 | C15 | C16 | O17 | 92.1° | 174.4° |
| N14 | C15 | C03 | C02 | 179.7° | 180.0° |
| C15 | N14 | C13 | H1 | 179.3° | 179.9° |
| C12 | C04 | C05 | C10 | 0.1° | 0.1° |
| C12 | C04 | C03 | C15 | 0.2° | 0.1° |
| C12 | C04 | C05 | C03 | 179.9° | 179.9° |
| C12 | C04 | C05 | C06 | 180.0° | 179.9° |
| C12 | C04 | C03 | C02 | 179.9° | 179.9° |
| C04 | C12 | C13 | H1 | 179.6° | 180.0° |
| C04 | C12 | N11 | H18 | 179.9° | 180.0° |
| C21 | O20 | C08 | C09 | 82.3° | 0.1° |
| C21 | O20 | C08 | C07 | 97.8° | 180.0° |
| O20 | C21 | H2 | H3 | 120.0° | 120.1° |
| O20 | C21 | H2 | H4 | 120.0° | 119.9° |
| O20 | C21 | H3 | H4 | 120.0° | 120.0° |
| C19 | O18 | C16 | C15 | 156.4° | 180.0° |
| C19 | O18 | C16 | O17 | 22.8° | 0.0° |
| O18 | C19 | H12 | H13 | 120.0° | 120.0° |
| O18 | C19 | H12 | H14 | 120.0° | 120.0° |
| O18 | C19 | H13 | H14 | 120.0° | 120.0° |
| O18 | C16 | C15 | O17 | 179.3° | 180.0° |
| O18 | C16 | C15 | C03 | 92.0° | 174.4° |
| C16 | O18 | C19 | H12 | 180.0° | 60.0° |
| C16 | O18 | C19 | H13 | 60.0° | 60.0° |
| C16 | O18 | C19 | H14 | 60.0° | 180.0° |
| C10 | C09 | C08 | H11 | 180.0° | 180.0° |
| C09 | C10 | C05 | C04 | 180.0° | 180.0° |
| C09 | C10 | C05 | C06 | 0.1° | 0.0° |
| C10 | C09 | C08 | O20 | 179.9° | 180.0° |
| C10 | C09 | C08 | C07 | 0.1° | 0.0° |
| C09 | C10 | N11 | H18 | 0.1° | 0.2° |
| C05 | C10 | C09 | C08 | 0.1° | 0.0° |
| C10 | C05 | C04 | C06 | 179.9° | 180.0° |
| C10 | C05 | C04 | C03 | 180.0° | 180.0° |
| C10 | C05 | C06 | C07 | 0.0° | 0.0° |
| C10 | C05 | C06 | H10 | 180.0° | 179.9° |
| C05 | C10 | C09 | H11 | 179.9° | 180.0° |
| C05 | C10 | N11 | H18 | 180.0° | 179.9° |
| C09 | C08 | O20 | C07 | 180.0° | 180.0° |
| C09 | C08 | C07 | C06 | 0.0° | 0.0° |
| C09 | C08 | C07 | O22 | 179.9° | 180.0° |
| C16 | C15 | C03 | C04 | 179.8° | 180.0° |
| C16 | C15 | C03 | C02 | 0.3° | 0.0° |
| C15 | C03 | C04 | C05 | 179.7° | 180.0° |
| C15 | C03 | C04 | C02 | 179.9° | 180.0° |
| C15 | C03 | C02 | C01 | 86.7° | 84.2° |
| C03 | C15 | C16 | O17 | 87.2° | 5.7° |
| C15 | C03 | C02 | H8 | 33.7° | 35.8° |
| C15 | C03 | C02 | H9 | 152.9° | 155.7° |
| C05 | C04 | C03 | C02 | 0.2° | 0.0° |
| C04 | C05 | C06 | C07 | 180.0° | 180.0° |
| C04 | C05 | C06 | H10 | 0.0° | 0.1° |
| C03 | C04 | C05 | C06 | 0.1° | 0.0° |
| C04 | C03 | C02 | C01 | 93.2° | 95.7° |
| C04 | C03 | C02 | H8 | 146.4° | 144.3° |
| C04 | C03 | C02 | H9 | 27.2° | 24.3° |
| C05 | C06 | C07 | C08 | 0.0° | 0.0° |
| C05 | C06 | C07 | H10 | 180.0° | 179.9° |
| C05 | C06 | C07 | O22 | 179.9° | 180.0° |
| C01 | C02 | C03 | H8 | 120.4° | 120.0° |
| C01 | C02 | C03 | H9 | 120.4° | 120.0° |
| C02 | C01 | H5 | H6 | 120.0° | 120.0° |
| C02 | C01 | H5 | H7 | 120.0° | 120.0° |
| C02 | C01 | H6 | H7 | 120.0° | 120.0° |
| C01 | C02 | H8 | H9 | 118.7° | 120.0° |
| C03 | C02 | C01 | H5 | 180.0° | 180.0° |
| C03 | C02 | C01 | H6 | 60.0° | 60.0° |
| C03 | C02 | C01 | H7 | 60.0° | 60.0° |
| C03 | C02 | H8 | H9 | 118.8° | 120.0° |
| O20 | C08 | C07 | C06 | 180.0° | 180.0° |
| O20 | C08 | C07 | O22 | 0.1° | 0.0° |
| C08 | O20 | C21 | H2 | 180.0° | 60.1° |
| C08 | O20 | C21 | H3 | 60.0° | 60.0° |
| C08 | O20 | C21 | H4 | 60.0° | 180.0° |
| O20 | C08 | C09 | H11 | 0.1° | 0.1° |
| C08 | C07 | O22 | C23 | 77.4° | 179.9° |
| C08 | C07 | C06 | O22 | 179.9° | 180.0° |
| C08 | C07 | C06 | H10 | 180.0° | 179.9° |
| C07 | C08 | C09 | H11 | 179.9° | 180.0° |
| C23 | O22 | C07 | C06 | 102.5° | 0.1° |
| O22 | C23 | H15 | H16 | 120.0° | 120.0° |
| O22 | C23 | H15 | H17 | 120.0° | 120.1° |
| O22 | C23 | H16 | H17 | 120.0° | 120.0° |
| O22 | C07 | C06 | H10 | 0.1° | 0.1° |
| C07 | O22 | C23 | H15 | 180.0° | 60.0° |
| C07 | O22 | C23 | H16 | 60.0° | 60.0° |
| C07 | O22 | C23 | H17 | 60.0° | 180.0° |
| H2 | C21 | H3 | H4 | 120.0° | 120.0° |
| H5 | C01 | H6 | H7 | 120.0° | 120.0° |
| H5 | C01 | C02 | H8 | 59.6° | 60.0° |
| H5 | C01 | C02 | H9 | 59.6° | 60.0° |
| H6 | C01 | C02 | H8 | 60.4° | 60.0° |
| H6 | C01 | C02 | H9 | 179.6° | 180.0° |
| H7 | C01 | C02 | H8 | 179.6° | NaN° |
| H7 | C01 | C02 | H9 | 60.4° | 60.0° |
| H12 | C19 | H13 | H14 | 120.0° | 120.0° |
| H15 | C23 | H16 | H17 | 120.0° | 120.0° |
