NJW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O20 | C19 | doub | 1.21Å | 1.26Å | |
| O16 | C15 | sing | 1.36Å | 1.24Å | |
| C19 | O21 | sing | 1.35Å | 1.26Å | |
| C19 | C14 | sing | 1.47Å | 1.62Å | |
| C15 | C14 | sing | 1.40Å | 1.51Å | Aromatic |
| C15 | C17 | doub | 1.39Å | 1.50Å | Aromatic |
| C14 | C13 | doub | 1.40Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.41Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.46Å | Aromatic |
| C18 | C12 | doub | 1.39Å | 1.45Å | Aromatic |
| C12 | N11 | sing | 1.40Å | 1.54Å | |
| N11 | C22 | sing | 1.34Å | 1.43Å | |
| N11 | C10 | sing | 1.47Å | 1.66Å | |
| O33 | N32 | sing | 1.22Å | 1.19Å | |
| O23 | C22 | doub | 1.21Å | 1.23Å | |
| N32 | C29 | sing | 1.48Å | 1.59Å | |
| N32 | O34 | doub | 1.22Å | 1.22Å | |
| C30 | C29 | doub | 1.38Å | 1.43Å | Aromatic |
| C30 | C31 | sing | 1.38Å | 1.42Å | Aromatic |
| C22 | C24 | sing | 1.49Å | 1.52Å | |
| C29 | C28 | sing | 1.38Å | 1.43Å | Aromatic |
| C31 | C26 | doub | 1.38Å | 1.43Å | Aromatic |
| C28 | C27 | doub | 1.38Å | 1.42Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.41Å | Aromatic |
| C26 | C10 | sing | 1.51Å | 1.52Å | |
| C10 | C09 | sing | 1.51Å | 1.53Å | |
| C24 | C09 | sing | 1.40Å | 1.48Å | |
| C24 | O25 | doub | 1.22Å | 1.22Å | |
| C09 | C02 | doub | 1.38Å | 1.37Å | |
| C08 | C07 | doub | 1.38Å | 1.43Å | Aromatic |
| C08 | C03 | sing | 1.40Å | 1.44Å | Aromatic |
| C07 | C06 | sing | 1.38Å | 1.42Å | Aromatic |
| C02 | C03 | sing | 1.47Å | 1.64Å | |
| C02 | N01 | sing | 1.37Å | 1.49Å | |
| C03 | C04 | doub | 1.40Å | 1.44Å | Aromatic |
| C06 | C05 | doub | 1.38Å | 1.43Å | Aromatic |
| C04 | C05 | sing | 1.38Å | 1.43Å | Aromatic |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C27 | H271 | sing | 1.08Å | 1.08Å | |
| C28 | H281 | sing | 1.08Å | 1.08Å | |
| C30 | H301 | sing | 1.08Å | 1.08Å | |
| C31 | H311 | sing | 1.08Å | 1.08Å | |
| N01 | H011 | sing | 0.97Å | 1.00Å | |
| N01 | H4 | sing | 0.97Å | 1.00Å | |
| O21 | H6 | sing | 0.97Å | 0.95Å | |
| O16 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O20 | C19 | O21 | 125.1° | 120.0° |
| O20 | C19 | C14 | 118.4° | 120.0° |
| O16 | C15 | C14 | 125.4° | 120.1° |
| O16 | C15 | C17 | 124.7° | 120.1° |
| C15 | O16 | H1 | 109.5° | 114.0° |
| O21 | C19 | C14 | 116.6° | 120.0° |
| C19 | O21 | H6 | 109.5° | 117.0° |
| C19 | C14 | C15 | 114.6° | 120.2° |
| C19 | C14 | C13 | 121.7° | 120.2° |
| C14 | C15 | C17 | 109.9° | 119.9° |
| C15 | C14 | C13 | 123.7° | 119.7° |
| C15 | C17 | C18 | 125.3° | 120.2° |
| C15 | C17 | H171 | 117.4° | 119.9° |
| C14 | C13 | C12 | 124.8° | 119.9° |
| C14 | C13 | H131 | 117.6° | 120.1° |
| C17 | C18 | C12 | 122.8° | 120.3° |
| C18 | C17 | H171 | 117.3° | 119.9° |
| C17 | C18 | H181 | 118.7° | 119.9° |
| C13 | C12 | C18 | 113.5° | 120.1° |
| C13 | C12 | N11 | 123.0° | 120.0° |
| C12 | C13 | H131 | 117.6° | 120.1° |
| C18 | C12 | N11 | 123.5° | 119.9° |
| C12 | C18 | H181 | 118.6° | 119.8° |
| C12 | N11 | C22 | 128.0° | 125.5° |
| C12 | N11 | C10 | 128.6° | 125.5° |
| C22 | N11 | C10 | 103.3° | 108.9° |
| N11 | C22 | O23 | 131.5° | 125.0° |
| N11 | C22 | C24 | 112.1° | 110.1° |
| N11 | C10 | C26 | 107.8° | 110.0° |
| N11 | C10 | C09 | 107.5° | 106.6° |
| N11 | C10 | H101 | 110.2° | 110.0° |
| O33 | N32 | C29 | 123.6° | 120.0° |
| O33 | N32 | O34 | 123.9° | 120.1° |
| O23 | C22 | C24 | 116.4° | 124.9° |
| C29 | N32 | O34 | 112.5° | 120.0° |
| N32 | C29 | C30 | 117.5° | 120.0° |
| N32 | C29 | C28 | 122.6° | 120.0° |
| C29 | C30 | C31 | 120.4° | 120.0° |
| C30 | C29 | C28 | 120.0° | 120.0° |
| C29 | C30 | H301 | 119.8° | 120.0° |
| C30 | C31 | C26 | 118.5° | 120.0° |
| C31 | C30 | H301 | 119.8° | 120.0° |
| C30 | C31 | H311 | 120.7° | 120.0° |
| C22 | C24 | C09 | 109.9° | 108.2° |
| C22 | C24 | O25 | 125.3° | 125.9° |
| C29 | C28 | C27 | 119.8° | 120.0° |
| C29 | C28 | H281 | 120.1° | 120.1° |
| C31 | C26 | C27 | 121.7° | 120.0° |
| C31 | C26 | C10 | 121.3° | 120.0° |
| C26 | C31 | H311 | 120.8° | 120.0° |
| C28 | C27 | C26 | 119.6° | 120.0° |
| C28 | C27 | H271 | 120.2° | 120.0° |
| C27 | C28 | H281 | 120.1° | 120.0° |
| C27 | C26 | C10 | 117.0° | 120.0° |
| C26 | C27 | H271 | 120.2° | 120.0° |
| C26 | C10 | C09 | 107.0° | 110.0° |
| C26 | C10 | H101 | 112.1° | 110.0° |
| C10 | C09 | C24 | 105.5° | 106.2° |
| C10 | C09 | C02 | 128.8° | 126.9° |
| C09 | C10 | H101 | 112.0° | 110.1° |
| C09 | C24 | O25 | 124.8° | 126.0° |
| C24 | C09 | C02 | 123.5° | 126.9° |
| C09 | C02 | C03 | 116.5° | 120.0° |
| C09 | C02 | N01 | 118.3° | 120.0° |
| C07 | C08 | C03 | 122.0° | 119.9° |
| C08 | C07 | C06 | 119.7° | 120.1° |
| C08 | C07 | H071 | 120.1° | 120.0° |
| C07 | C08 | H081 | 119.0° | 120.1° |
| C08 | C03 | C02 | 122.0° | 120.2° |
| C08 | C03 | C04 | 117.0° | 119.7° |
| C03 | C08 | H081 | 119.0° | 120.1° |
| C07 | C06 | C05 | 119.6° | 120.3° |
| C07 | C06 | H061 | 120.2° | 119.8° |
| C06 | C07 | H071 | 120.2° | 119.9° |
| C03 | C02 | N01 | 120.3° | 120.0° |
| C02 | C03 | C04 | 121.0° | 120.2° |
| C02 | N01 | H011 | 109.5° | 120.0° |
| C02 | N01 | H4 | 109.5° | 120.0° |
| C03 | C04 | C05 | 121.5° | 119.8° |
| C03 | C04 | H041 | 119.3° | 120.1° |
| C06 | C05 | C04 | 120.3° | 120.2° |
| C06 | C05 | H051 | 119.9° | 119.9° |
| C05 | C06 | H061 | 120.2° | 119.9° |
| C05 | C04 | H041 | 119.2° | 120.1° |
| C04 | C05 | H051 | 119.8° | 119.9° |
| H011 | N01 | H4 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O20 | C19 | O21 | C14 | 179.5° | 179.7° |
| O20 | C19 | C14 | C15 | 3.6° | 0.5° |
| O20 | C19 | C14 | C13 | 176.5° | 179.7° |
| O20 | C19 | O21 | H6 | 0.0° | 0.4° |
| O16 | C15 | C14 | C19 | 0.2° | 0.3° |
| O16 | C15 | C14 | C17 | 179.9° | 180.0° |
| O16 | C15 | C14 | C13 | 179.9° | 179.5° |
| O16 | C15 | C17 | C18 | 180.0° | 180.0° |
| O16 | C15 | C17 | H171 | 0.0° | 0.3° |
| O21 | C19 | C14 | C15 | 175.9° | 179.2° |
| O21 | C19 | C14 | C13 | 4.0° | 0.0° |
| C19 | C14 | C15 | C13 | 179.9° | 179.2° |
| C19 | C14 | C15 | C17 | 179.9° | 179.7° |
| C19 | C14 | C13 | C12 | 180.0° | 180.0° |
| C19 | C14 | C13 | H131 | 0.0° | 0.8° |
| C14 | C19 | O21 | H6 | 179.4° | 180.0° |
| C14 | C15 | C17 | C18 | 0.1° | 0.0° |
| C15 | C14 | C13 | C12 | 0.1° | 0.8° |
| C14 | C15 | C17 | H171 | 179.9° | 179.7° |
| C15 | C14 | C13 | H131 | 179.9° | 180.0° |
| C14 | C15 | O16 | H1 | 1.3° | 90.0° |
| C17 | C15 | C14 | C13 | 0.0° | 0.5° |
| C15 | C17 | C18 | H171 | 180.0° | 179.7° |
| C15 | C17 | C18 | C12 | 0.3° | 0.3° |
| C15 | C17 | C18 | H181 | 179.7° | 179.7° |
| C17 | C15 | O16 | H1 | 178.6° | 90.0° |
| C14 | C13 | C12 | H131 | 180.0° | 179.2° |
| C14 | C13 | C12 | C18 | 0.3° | 0.6° |
| C14 | C13 | C12 | N11 | 179.8° | 179.5° |
| C17 | C18 | C12 | C13 | 0.4° | 0.0° |
| C17 | C18 | C12 | H181 | 180.0° | 180.0° |
| C17 | C18 | C12 | N11 | 179.9° | 179.9° |
| C13 | C12 | C18 | N11 | 179.5° | 179.9° |
| C13 | C12 | N11 | C22 | 62.0° | 0.1° |
| C13 | C12 | N11 | C10 | 115.5° | 180.0° |
| C13 | C12 | C18 | H181 | 179.6° | 180.0° |
| C18 | C12 | N11 | C22 | 118.6° | 180.0° |
| C18 | C12 | N11 | C10 | 63.9° | 0.0° |
| C12 | C18 | C17 | H171 | 179.7° | 180.0° |
| C18 | C12 | C13 | H131 | 179.7° | 179.8° |
| C12 | N11 | C22 | C10 | 178.0° | 180.0° |
| C12 | N11 | C22 | O23 | 1.8° | 0.1° |
| C12 | N11 | C22 | C24 | 178.9° | 180.0° |
| C12 | N11 | C10 | C26 | 56.0° | 60.7° |
| C12 | N11 | C10 | C09 | 171.0° | 180.0° |
| N11 | C12 | C18 | H181 | 0.1° | 0.0° |
| C12 | N11 | C10 | H101 | 66.7° | 60.7° |
| N11 | C12 | C13 | H131 | 0.2° | 0.3° |
| N11 | C22 | O23 | C24 | 179.3° | 180.0° |
| C22 | N11 | C10 | C26 | 122.0° | 119.3° |
| C22 | N11 | C10 | C09 | 7.0° | 0.0° |
| N11 | C22 | C24 | C09 | 8.9° | 0.0° |
| N11 | C22 | C24 | O25 | 171.9° | 180.0° |
| C22 | N11 | C10 | H101 | 115.3° | 119.3° |
| C10 | N11 | C22 | O23 | 179.8° | 180.0° |
| C10 | N11 | C22 | C24 | 0.9° | 0.0° |
| N11 | C10 | C26 | C31 | 118.9° | 45.3° |
| N11 | C10 | C26 | C27 | 61.2° | 135.0° |
| N11 | C10 | C26 | C09 | 115.4° | 117.1° |
| N11 | C10 | C26 | H101 | 121.4° | 121.4° |
| N11 | C10 | C09 | H101 | 121.2° | 119.3° |
| N11 | C10 | C09 | C24 | 12.1° | 0.1° |
| N11 | C10 | C09 | C02 | 175.2° | 180.0° |
| O33 | N32 | C29 | O34 | 178.4° | 180.0° |
| O33 | N32 | C29 | C30 | 12.5° | 0.0° |
| O33 | N32 | C29 | C28 | 167.0° | 180.0° |
| O23 | C22 | C24 | C09 | 171.7° | 179.9° |
| O23 | C22 | C24 | O25 | 7.5° | 0.0° |
| N32 | C29 | C30 | C28 | 179.5° | 180.0° |
| N32 | C29 | C30 | C31 | 179.5° | 179.8° |
| N32 | C29 | C28 | C27 | 179.4° | 179.9° |
| N32 | C29 | C28 | H281 | 0.6° | 0.0° |
| N32 | C29 | C30 | H301 | 0.5° | 0.1° |
| O34 | N32 | C29 | C30 | 169.1° | 180.0° |
| O34 | N32 | C29 | C28 | 11.5° | 0.0° |
| C29 | C30 | C31 | H301 | 180.0° | 179.7° |
| C29 | C30 | C31 | C26 | 0.1° | 0.6° |
| C30 | C29 | C28 | C27 | 0.1° | 0.0° |
| C30 | C29 | C28 | H281 | 179.9° | 180.0° |
| C29 | C30 | C31 | H311 | 179.9° | 180.0° |
| C31 | C30 | C29 | C28 | 0.0° | 0.3° |
| C30 | C31 | C26 | H311 | 180.0° | 179.4° |
| C30 | C31 | C26 | C27 | 0.3° | 0.6° |
| C30 | C31 | C26 | C10 | 179.6° | 179.7° |
| C22 | C24 | C09 | C10 | 12.9° | 0.1° |
| C22 | C24 | C09 | O25 | 179.3° | 179.9° |
| C22 | C24 | C09 | C02 | 177.1° | 180.0° |
| C29 | C28 | C27 | H281 | 180.0° | 180.0° |
| C29 | C28 | C27 | C26 | 0.3° | 0.0° |
| C29 | C28 | C27 | H271 | 179.8° | 180.0° |
| C28 | C29 | C30 | H301 | 180.0° | 180.0° |
| C31 | C26 | C27 | C28 | 0.4° | 0.3° |
| C31 | C26 | C27 | C10 | 179.9° | 179.7° |
| C31 | C26 | C10 | C09 | 125.7° | 71.8° |
| C31 | C26 | C10 | H101 | 2.5° | 166.7° |
| C31 | C26 | C27 | H271 | 179.6° | 179.7° |
| C26 | C31 | C30 | H301 | 179.9° | 179.7° |
| C28 | C27 | C26 | H271 | 180.0° | 180.0° |
| C28 | C27 | C26 | C10 | 179.5° | 180.0° |
| C27 | C26 | C10 | C09 | 54.2° | 107.9° |
| C27 | C26 | C10 | H101 | 177.4° | 13.6° |
| C26 | C27 | C28 | H281 | 179.7° | 180.0° |
| C27 | C26 | C31 | H311 | 179.7° | 180.0° |
| C26 | C10 | C09 | H101 | 123.2° | 121.4° |
| C26 | C10 | C09 | C24 | 127.7° | 119.4° |
| C26 | C10 | C09 | C02 | 69.2° | 60.7° |
| C10 | C26 | C27 | H271 | 0.5° | 0.0° |
| C10 | C26 | C31 | H311 | 0.4° | 0.3° |
| C10 | C09 | C24 | C02 | 164.3° | 179.9° |
| C10 | C09 | C24 | O25 | 167.9° | 180.0° |
| C10 | C09 | C02 | C03 | 9.0° | 6.7° |
| C10 | C09 | C02 | N01 | 164.1° | 173.3° |
| C24 | C09 | C02 | C03 | 169.4° | 173.2° |
| C24 | C09 | C02 | N01 | 35.5° | 6.8° |
| C24 | C09 | C10 | H101 | 109.1° | 119.2° |
| O25 | C24 | C09 | C02 | 3.6° | 0.1° |
| C09 | C02 | C03 | C08 | 67.6° | 131.3° |
| C09 | C02 | C03 | N01 | 154.6° | 180.0° |
| C09 | C02 | C03 | C04 | 110.6° | 48.9° |
| C02 | C09 | C10 | H101 | 54.0° | 60.7° |
| C09 | C02 | N01 | H011 | 180.0° | 179.9° |
| C09 | C02 | N01 | H4 | 60.0° | 0.1° |
| C07 | C08 | C03 | H081 | 180.0° | 179.5° |
| C08 | C07 | C06 | H071 | 180.0° | 179.8° |
| C07 | C08 | C03 | C02 | 179.4° | 179.7° |
| C07 | C08 | C03 | C04 | 1.0° | 0.5° |
| C08 | C07 | C06 | C05 | 0.2° | 0.3° |
| C08 | C07 | C06 | H061 | 179.8° | 179.7° |
| C03 | C08 | C07 | C06 | 0.3° | 0.5° |
| C08 | C03 | C02 | C04 | 178.3° | 179.8° |
| C08 | C03 | C02 | N01 | 137.7° | 48.7° |
| C08 | C03 | C04 | C05 | 1.4° | 0.2° |
| C08 | C03 | C04 | H041 | 178.6° | 179.7° |
| C03 | C08 | C07 | H071 | 179.7° | 179.7° |
| C07 | C06 | C05 | H061 | 180.0° | 180.0° |
| C07 | C06 | C05 | C04 | 0.2° | 0.0° |
| C07 | C06 | C05 | H051 | 179.8° | 180.0° |
| C06 | C07 | C08 | H081 | 179.7° | 180.0° |
| C02 | C03 | C04 | C05 | 179.7° | 180.0° |
| C02 | C03 | C04 | H041 | 0.3° | 0.0° |
| C02 | C03 | C08 | H081 | 0.6° | 0.3° |
| C03 | C02 | N01 | H011 | 25.8° | 0.1° |
| C03 | C02 | N01 | H4 | 145.8° | 180.0° |
| N01 | C02 | C03 | C04 | 44.0° | 131.0° |
| C02 | N01 | H011 | H4 | 120.0° | 179.9° |
| C03 | C04 | C05 | C06 | 1.0° | 0.0° |
| C03 | C04 | C05 | H041 | 180.0° | 180.0° |
| C03 | C04 | C05 | H051 | 179.1° | 180.0° |
| C04 | C03 | C08 | H081 | 179.0° | 179.9° |
| C06 | C05 | C04 | H051 | 180.0° | 180.0° |
| C06 | C05 | C04 | H041 | 179.0° | 180.0° |
| C05 | C06 | C07 | H071 | 179.8° | 179.9° |
| C04 | C05 | C06 | H061 | 179.8° | 180.0° |
| H171 | C17 | C18 | H181 | 0.3° | 0.1° |
| H041 | C04 | C05 | H051 | 1.0° | 0.0° |
| H051 | C05 | C06 | H061 | 0.2° | 0.0° |
| H061 | C06 | C07 | H071 | 0.2° | 0.1° |
| H071 | C07 | C08 | H081 | 0.3° | 0.2° |
| H271 | C27 | C28 | H281 | 0.3° | 0.0° |
| H301 | C30 | C31 | H311 | 0.1° | 0.3° |
