VJG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | doub | 1.21Å | 1.18Å | |
| O10 | C09 | doub | 1.21Å | 1.26Å | |
| C02 | C03 | sing | 1.51Å | 1.55Å | |
| C02 | C12 | sing | 1.47Å | 1.52Å | |
| C07 | C06 | sing | 1.55Å | 1.67Å | |
| C07 | C08 | sing | 1.53Å | 1.52Å | |
| C07 | C03 | sing | 1.55Å | 1.36Å | |
| C09 | C08 | sing | 1.51Å | 1.53Å | |
| C09 | O11 | sing | 1.34Å | 1.26Å | |
| C06 | C05 | sing | 1.54Å | 1.39Å | |
| C15 | C12 | doub | 1.40Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.37Å | 1.38Å | Aromatic |
| C05 | C04 | sing | 1.54Å | 1.59Å | |
| C03 | C04 | sing | 1.54Å | 1.63Å | |
| C12 | C13 | sing | 1.40Å | 1.38Å | Aromatic |
| C16 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.37Å | 1.38Å | Aromatic |
| C17 | C14 | sing | 1.40Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.48Å | 1.52Å | |
| C18 | N19 | sing | 1.35Å | 1.34Å | Aromatic |
| C18 | N22 | doub | 1.32Å | 1.34Å | Aromatic |
| N19 | N20 | sing | 1.29Å | 1.35Å | Aromatic |
| N22 | N21 | sing | 1.29Å | 1.35Å | Aromatic |
| N20 | N21 | doub | 1.29Å | 1.34Å | Aromatic |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C16 | H4 | sing | 1.08Å | 1.08Å | |
| C03 | H5 | sing | 1.09Å | 1.10Å | |
| C04 | H6 | sing | 1.09Å | 1.10Å | |
| C04 | H7 | sing | 1.09Å | 1.10Å | |
| C05 | H8 | sing | 1.09Å | 1.10Å | |
| C05 | H9 | sing | 1.09Å | 1.10Å | |
| C06 | H10 | sing | 1.09Å | 1.10Å | |
| C06 | H11 | sing | 1.09Å | 1.10Å | |
| C07 | H12 | sing | 1.09Å | 1.10Å | |
| C08 | H13 | sing | 1.09Å | 1.10Å | |
| C08 | H14 | sing | 1.09Å | 1.10Å | |
| N19 | H15 | sing | 0.97Å | 1.00Å | |
| O11 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 121.3° | 120.0° |
| O01 | C02 | C12 | 121.0° | 120.0° |
| O10 | C09 | C08 | 120.3° | 120.0° |
| O10 | C09 | O11 | 119.8° | 120.1° |
| C03 | C02 | C12 | 117.6° | 120.0° |
| C02 | C03 | C07 | 111.3° | 110.5° |
| C02 | C03 | C04 | 109.8° | 110.5° |
| C02 | C03 | H5 | 109.2° | 110.4° |
| C02 | C12 | C15 | 121.8° | 120.0° |
| C02 | C12 | C13 | 118.0° | 120.0° |
| C06 | C07 | C08 | 108.8° | 110.7° |
| C06 | C07 | C03 | 105.5° | 102.7° |
| C07 | C06 | C05 | 106.0° | 104.2° |
| C07 | C06 | H10 | 110.3° | 110.5° |
| C07 | C06 | H11 | 110.3° | 110.6° |
| C06 | C07 | H12 | 108.4° | 110.7° |
| C08 | C07 | C03 | 110.8° | 110.8° |
| C07 | C08 | C09 | 113.8° | 109.5° |
| C08 | C07 | H12 | 110.4° | 110.7° |
| C07 | C08 | H13 | 108.4° | 109.5° |
| C07 | C08 | H14 | 108.4° | 109.4° |
| C07 | C03 | C04 | 106.4° | 104.2° |
| C07 | C03 | H5 | 111.9° | 110.6° |
| C03 | C07 | H12 | 112.8° | 111.0° |
| C08 | C09 | O11 | 119.9° | 120.0° |
| C09 | C08 | H13 | 108.4° | 109.5° |
| C09 | C08 | H14 | 108.4° | 109.5° |
| C09 | O11 | H16 | 109.5° | 116.9° |
| C06 | C05 | C04 | 105.2° | 106.6° |
| C06 | C05 | H8 | 110.5° | 110.0° |
| C06 | C05 | H9 | 110.5° | 110.1° |
| C05 | C06 | H10 | 110.3° | 110.5° |
| C05 | C06 | H11 | 110.3° | 110.4° |
| C12 | C15 | C16 | 119.4° | 119.9° |
| C15 | C12 | C13 | 120.2° | 120.0° |
| C12 | C15 | H3 | 120.3° | 120.0° |
| C15 | C16 | C17 | 120.1° | 120.1° |
| C16 | C15 | H3 | 120.3° | 120.0° |
| C15 | C16 | H4 | 119.9° | 120.0° |
| C05 | C04 | C03 | 105.2° | 106.6° |
| C05 | C04 | H6 | 110.5° | 110.1° |
| C05 | C04 | H7 | 110.5° | 110.0° |
| C04 | C05 | H8 | 110.5° | 110.0° |
| C04 | C05 | H9 | 110.5° | 110.1° |
| C04 | C03 | H5 | 108.2° | 110.5° |
| C03 | C04 | H6 | 110.5° | 110.0° |
| C03 | C04 | H7 | 110.5° | 110.0° |
| C12 | C13 | C14 | 120.5° | 119.9° |
| C12 | C13 | H1 | 119.7° | 120.0° |
| C16 | C17 | C14 | 120.2° | 120.1° |
| C16 | C17 | C18 | 120.6° | 120.0° |
| C17 | C16 | H4 | 119.9° | 120.0° |
| C13 | C14 | C17 | 119.5° | 120.0° |
| C14 | C13 | H1 | 119.8° | 120.1° |
| C13 | C14 | H2 | 120.2° | 120.0° |
| C14 | C17 | C18 | 119.2° | 120.0° |
| C17 | C14 | H2 | 120.3° | 120.0° |
| C17 | C18 | N19 | 125.7° | 126.8° |
| C17 | C18 | N22 | 125.7° | 126.9° |
| N19 | C18 | N22 | 108.6° | 106.3° |
| C18 | N19 | N20 | 107.2° | 107.1° |
| C18 | N19 | H15 | 126.4° | 126.5° |
| C18 | N22 | N21 | 107.9° | 107.9° |
| N19 | N20 | N21 | 108.8° | 109.1° |
| N20 | N19 | H15 | 126.4° | 126.5° |
| N22 | N21 | N20 | 107.5° | 109.6° |
| H6 | C04 | H7 | 109.5° | 110.0° |
| H8 | C05 | H9 | 109.5° | 110.0° |
| H10 | C06 | H11 | 109.5° | 110.5° |
| H13 | C08 | H14 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | C12 | 179.9° | 179.9° |
| O01 | C02 | C03 | C07 | 31.4° | 21.3° |
| O01 | C02 | C12 | C15 | 24.6° | 179.7° |
| O01 | C02 | C03 | C04 | 86.1° | 93.5° |
| O01 | C02 | C12 | C13 | 155.8° | 0.1° |
| O01 | C02 | C03 | H5 | 155.4° | 143.9° |
| O10 | C09 | C08 | C07 | 64.3° | 0.0° |
| O10 | C09 | C08 | O11 | 179.3° | 180.0° |
| O10 | C09 | C08 | H13 | 56.4° | 120.0° |
| O10 | C09 | C08 | H14 | 175.1° | 120.0° |
| O10 | C09 | O11 | H16 | 0.0° | 0.0° |
| C02 | C03 | C07 | C06 | 144.0° | 156.6° |
| C02 | C03 | C07 | C08 | 98.4° | 85.1° |
| C02 | C03 | C07 | C04 | 119.6° | 118.7° |
| C02 | C03 | C07 | H5 | 122.4° | 122.5° |
| C03 | C02 | C12 | C15 | 155.4° | 0.4° |
| C02 | C03 | C04 | C05 | 128.6° | 142.3° |
| C02 | C03 | C04 | H5 | 119.1° | 122.5° |
| C03 | C02 | C12 | C13 | 24.3° | 180.0° |
| C02 | C03 | C04 | H6 | 112.1° | 23.0° |
| C02 | C03 | C04 | H7 | 9.3° | 98.4° |
| C02 | C03 | C07 | H12 | 25.8° | 38.3° |
| C12 | C02 | C03 | C07 | 148.5° | 158.8° |
| C02 | C12 | C15 | C13 | 179.7° | 179.6° |
| C02 | C12 | C15 | C16 | 179.6° | 179.7° |
| C12 | C02 | C03 | C04 | 93.9° | 86.4° |
| C02 | C12 | C13 | C14 | 179.7° | 179.7° |
| C02 | C12 | C13 | H1 | 0.3° | 0.4° |
| C02 | C12 | C15 | H3 | 0.5° | 0.3° |
| C12 | C02 | C03 | H5 | 24.5° | 36.2° |
| C06 | C07 | C08 | C03 | 115.5° | 113.3° |
| C06 | C07 | C08 | H12 | 118.9° | 123.2° |
| C06 | C07 | C03 | H12 | 118.2° | 118.3° |
| C06 | C07 | C08 | C09 | 167.7° | 66.5° |
| C07 | C06 | C05 | H10 | 119.5° | 118.7° |
| C07 | C06 | C05 | H11 | 119.5° | 118.8° |
| C07 | C06 | C05 | C04 | 29.3° | 23.6° |
| C06 | C07 | C03 | C04 | 24.4° | 37.9° |
| C06 | C07 | C03 | H5 | 93.5° | 80.8° |
| C07 | C06 | C05 | H8 | 148.6° | 95.7° |
| C07 | C06 | C05 | H9 | 90.0° | 142.9° |
| C07 | C06 | H10 | H11 | 121.6° | 122.7° |
| C06 | C07 | C08 | H13 | 47.0° | 53.6° |
| C06 | C07 | C08 | H14 | 71.7° | 173.6° |
| C08 | C07 | C03 | H12 | 124.3° | 123.4° |
| C07 | C08 | C09 | H13 | 120.7° | 120.0° |
| C07 | C08 | C09 | H14 | 120.7° | 119.9° |
| C07 | C08 | C09 | O11 | 116.4° | 180.0° |
| C08 | C07 | C06 | C05 | 155.3° | 156.2° |
| C08 | C07 | C03 | C04 | 142.0° | 156.2° |
| C08 | C07 | C03 | H5 | 24.0° | 37.5° |
| C08 | C07 | C06 | H10 | 35.9° | 85.1° |
| C08 | C07 | C06 | H11 | 85.2° | 37.6° |
| C07 | C08 | H13 | H14 | 118.0° | 120.0° |
| C03 | C07 | C08 | C09 | 76.8° | 179.8° |
| C03 | C07 | C06 | C05 | 36.5° | 37.9° |
| C07 | C03 | C04 | C05 | 8.1° | 23.6° |
| C07 | C03 | C04 | H5 | 120.4° | 118.8° |
| C07 | C03 | C04 | H6 | 127.4° | 95.7° |
| C07 | C03 | C04 | H7 | 111.2° | 142.9° |
| C03 | C07 | C06 | H10 | 83.0° | 156.6° |
| C03 | C07 | C06 | H11 | 155.9° | 80.8° |
| C03 | C07 | C08 | H13 | 162.5° | 59.7° |
| C03 | C07 | C08 | H14 | 43.8° | 60.3° |
| C09 | C08 | C07 | H12 | 48.8° | 56.7° |
| C09 | C08 | H13 | H14 | 118.0° | 120.0° |
| C08 | C09 | O11 | H16 | 179.3° | 180.0° |
| O11 | C09 | C08 | H13 | 122.9° | 60.0° |
| O11 | C09 | C08 | H14 | 4.2° | 60.0° |
| C06 | C05 | C04 | H8 | 119.3° | 119.2° |
| C06 | C05 | C04 | H9 | 119.3° | 119.4° |
| C06 | C05 | C04 | C03 | 15.5° | 0.1° |
| C06 | C05 | C04 | H6 | 103.9° | 119.3° |
| C06 | C05 | C04 | H7 | 134.8° | 119.3° |
| C06 | C05 | H8 | H9 | 122.0° | 121.5° |
| C05 | C06 | H10 | H11 | 121.6° | 122.5° |
| C05 | C06 | C07 | H12 | 84.6° | 80.6° |
| C12 | C15 | C16 | H3 | 180.0° | 180.0° |
| C12 | C15 | C16 | C17 | 0.3° | 0.0° |
| C15 | C12 | C13 | C14 | 0.0° | 0.1° |
| C15 | C12 | C13 | H1 | 180.0° | 180.0° |
| C12 | C15 | C16 | H4 | 179.7° | 180.0° |
| C16 | C15 | C12 | C13 | 0.1° | 0.0° |
| C15 | C16 | C17 | H4 | 180.0° | 180.0° |
| C15 | C16 | C17 | C14 | 0.5° | 0.0° |
| C15 | C16 | C17 | C18 | 179.9° | 179.9° |
| C05 | C04 | C03 | H6 | 119.3° | 119.3° |
| C05 | C04 | C03 | H7 | 119.3° | 119.3° |
| C05 | C04 | C03 | H5 | 112.3° | 95.2° |
| C05 | C04 | H6 | H7 | 121.9° | 121.4° |
| C04 | C05 | H8 | H9 | 122.0° | 121.4° |
| C04 | C05 | C06 | H10 | 90.2° | 142.3° |
| C04 | C05 | C06 | H11 | 148.8° | 95.2° |
| C03 | C04 | H6 | H7 | 122.0° | 121.4° |
| C03 | C04 | C05 | H8 | 134.8° | 119.3° |
| C03 | C04 | C05 | H9 | 103.8° | 119.4° |
| C04 | C03 | C07 | H12 | 93.7° | 80.4° |
| C12 | C13 | C14 | H1 | 180.0° | 179.9° |
| C12 | C13 | C14 | C17 | 0.2° | 0.1° |
| C12 | C13 | C14 | H2 | 179.8° | 180.0° |
| C13 | C12 | C15 | H3 | 179.9° | 179.9° |
| C16 | C17 | C14 | C13 | 0.4° | 0.1° |
| C16 | C17 | C14 | C18 | 179.6° | 179.9° |
| C16 | C17 | C18 | N19 | 34.5° | 180.0° |
| C16 | C17 | C18 | N22 | 146.2° | 0.3° |
| C16 | C17 | C14 | H2 | 179.6° | 180.0° |
| C17 | C16 | C15 | H3 | 179.6° | 180.0° |
| C13 | C14 | C17 | H2 | 180.0° | 179.9° |
| C13 | C14 | C17 | C18 | 180.0° | 180.0° |
| C14 | C17 | C18 | N19 | 145.1° | 0.1° |
| C14 | C17 | C18 | N22 | 34.2° | 179.7° |
| C17 | C14 | C13 | H1 | 179.8° | 180.0° |
| C14 | C17 | C16 | H4 | 179.5° | 180.0° |
| C17 | C18 | N19 | N22 | 179.4° | 179.7° |
| C17 | C18 | N19 | N20 | 179.6° | 179.9° |
| C17 | C18 | N22 | N21 | 179.7° | 179.9° |
| C18 | C17 | C14 | H2 | 0.0° | 0.1° |
| C18 | C17 | C16 | H4 | 0.0° | 0.1° |
| C17 | C18 | N19 | H15 | 0.4° | 0.1° |
| C18 | N19 | N20 | H15 | 180.0° | 180.0° |
| N19 | C18 | N22 | N21 | 0.3° | 0.3° |
| C18 | N19 | N20 | N21 | 0.0° | 0.0° |
| N22 | C18 | N19 | N20 | 0.1° | 0.2° |
| C18 | N22 | N21 | N20 | 0.3° | 0.4° |
| N22 | C18 | N19 | H15 | 179.8° | 179.8° |
| N19 | N20 | N21 | N22 | 0.2° | 0.2° |
| N21 | N20 | N19 | H15 | 180.0° | 180.0° |
| H1 | C13 | C14 | H2 | 0.2° | 0.1° |
| H3 | C15 | C16 | H4 | 0.3° | 0.0° |
| H5 | C03 | C04 | H6 | 7.0° | 145.5° |
| H5 | C03 | C04 | H7 | 128.4° | 24.1° |
| H5 | C03 | C07 | H12 | 148.3° | 160.9° |
| H6 | C04 | C05 | H8 | 15.5° | 0.0° |
| H6 | C04 | C05 | H9 | 136.8° | 121.3° |
| H7 | C04 | C05 | H8 | 105.9° | 121.4° |
| H7 | C04 | C05 | H9 | 15.5° | 0.1° |
| H8 | C05 | C06 | H10 | 29.1° | 23.0° |
| H8 | C05 | C06 | H11 | 91.9° | 145.6° |
| H9 | C05 | C06 | H10 | 150.5° | 98.3° |
| H9 | C05 | C06 | H11 | 29.4° | 24.2° |
| H10 | C06 | C07 | H12 | 155.9° | 38.1° |
| H11 | C06 | C07 | H12 | 34.9° | 160.7° |
| H12 | C07 | C08 | H13 | 71.9° | 176.7° |
| H12 | C07 | C08 | H14 | 169.4° | 63.2° |
