JVZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C18 | doub | 1.39Å | 1.43Å | Aromatic |
| C19 | C20 | sing | 1.37Å | 1.37Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C21 | doub | 1.40Å | 1.42Å | Aromatic |
| C17 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
| C21 | C16 | sing | 1.41Å | 1.43Å | Aromatic |
| C21 | N22 | sing | 1.36Å | 1.41Å | Aromatic |
| C16 | N15 | sing | 1.38Å | 1.43Å | Aromatic |
| N22 | C23 | doub | 1.30Å | 1.34Å | Aromatic |
| O04 | C03 | sing | 1.43Å | 1.44Å | |
| O04 | C05 | sing | 1.36Å | 1.40Å | |
| C03 | C02 | sing | 1.53Å | 1.58Å | |
| N15 | C23 | sing | 1.36Å | 1.38Å | Aromatic |
| N15 | C14 | sing | 1.47Å | 1.52Å | |
| C05 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| C05 | C06 | sing | 1.39Å | 1.44Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C02 | C14 | sing | 1.53Å | 1.55Å | |
| C02 | O01 | sing | 1.43Å | 1.37Å | |
| C06 | C07 | doub | 1.38Å | 1.42Å | Aromatic |
| C12 | C11 | doub | 1.39Å | 1.41Å | Aromatic |
| C07 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C07 | C08 | sing | 1.51Å | 1.57Å | |
| C11 | C10 | sing | 1.51Å | 1.56Å | |
| C08 | C09 | sing | 1.54Å | 1.55Å | |
| C10 | C09 | sing | 1.54Å | 1.54Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| O01 | H011 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C19 | C20 | 119.8° | 120.6° |
| C19 | C18 | C17 | 120.8° | 120.5° |
| C19 | C18 | H181 | 119.6° | 119.8° |
| C18 | C19 | H191 | 120.1° | 119.7° |
| C19 | C20 | C21 | 120.1° | 119.9° |
| C20 | C19 | H191 | 120.1° | 119.7° |
| C19 | C20 | H201 | 120.0° | 120.0° |
| C18 | C17 | C16 | 119.5° | 119.7° |
| C18 | C17 | H171 | 120.2° | 120.2° |
| C17 | C18 | H181 | 119.6° | 119.8° |
| C20 | C21 | C16 | 118.7° | 119.5° |
| C20 | C21 | N22 | 133.3° | 133.5° |
| C21 | C20 | H201 | 119.9° | 120.1° |
| C17 | C16 | C21 | 121.1° | 119.8° |
| C17 | C16 | N15 | 132.4° | 134.2° |
| C16 | C17 | H171 | 120.2° | 120.1° |
| C16 | C21 | N22 | 108.0° | 106.9° |
| C21 | C16 | N15 | 106.5° | 106.0° |
| C21 | N22 | C23 | 106.2° | 109.7° |
| C16 | N15 | C23 | 105.5° | 107.4° |
| C16 | N15 | C14 | 127.2° | 126.3° |
| N22 | C23 | N15 | 113.8° | 110.1° |
| N22 | C23 | H231 | 123.1° | 124.9° |
| C03 | O04 | C05 | 120.4° | 117.0° |
| O04 | C03 | C02 | 111.9° | 109.5° |
| O04 | C03 | H031 | 108.8° | 109.5° |
| O04 | C03 | H032 | 108.9° | 109.5° |
| O04 | C05 | C13 | 119.9° | 120.1° |
| O04 | C05 | C06 | 121.9° | 120.1° |
| C03 | C02 | C14 | 115.1° | 109.5° |
| C03 | C02 | O01 | 107.4° | 109.4° |
| C03 | C02 | H021 | 108.5° | 109.5° |
| C02 | C03 | H031 | 108.8° | 109.4° |
| C02 | C03 | H032 | 108.8° | 109.5° |
| C23 | N15 | C14 | 127.3° | 126.3° |
| N15 | C23 | H231 | 123.1° | 125.0° |
| N15 | C14 | C02 | 114.6° | 109.5° |
| N15 | C14 | H141 | 108.2° | 109.5° |
| N15 | C14 | H142 | 108.2° | 109.5° |
| C13 | C05 | C06 | 118.2° | 119.8° |
| C05 | C13 | C12 | 119.7° | 119.9° |
| C05 | C13 | H131 | 120.1° | 120.1° |
| C05 | C06 | C07 | 122.0° | 120.2° |
| C05 | C06 | H061 | 119.0° | 120.0° |
| C13 | C12 | C11 | 122.9° | 120.3° |
| C13 | C12 | H121 | 118.6° | 119.9° |
| C12 | C13 | H131 | 120.2° | 120.0° |
| C14 | C02 | O01 | 105.5° | 109.5° |
| C14 | C02 | H021 | 108.9° | 109.5° |
| C02 | C14 | H141 | 108.2° | 109.5° |
| C02 | C14 | H142 | 108.2° | 109.5° |
| O01 | C02 | H021 | 111.5° | 109.5° |
| C02 | O01 | H011 | 109.5° | 114.0° |
| C06 | C07 | C11 | 118.9° | 119.9° |
| C06 | C07 | C08 | 132.7° | 130.4° |
| C07 | C06 | H061 | 119.0° | 119.9° |
| C12 | C11 | C07 | 118.4° | 119.9° |
| C12 | C11 | C10 | 132.4° | 130.4° |
| C11 | C12 | H121 | 118.6° | 119.8° |
| C11 | C07 | C08 | 108.4° | 109.7° |
| C07 | C11 | C10 | 109.2° | 109.7° |
| C07 | C08 | C09 | 106.8° | 105.2° |
| C07 | C08 | H081 | 110.1° | 110.3° |
| C07 | C08 | H082 | 110.1° | 110.3° |
| C11 | C10 | C09 | 106.7° | 105.2° |
| C11 | C10 | H101 | 110.2° | 110.3° |
| C11 | C10 | H102 | 110.1° | 110.4° |
| C08 | C09 | C10 | 102.0° | 102.4° |
| C09 | C08 | H081 | 110.1° | 110.3° |
| C09 | C08 | H082 | 110.1° | 110.3° |
| C08 | C09 | H091 | 111.3° | 110.9° |
| C08 | C09 | H092 | 111.3° | 110.8° |
| C10 | C09 | H091 | 111.3° | 110.8° |
| C10 | C09 | H092 | 111.3° | 111.0° |
| C09 | C10 | H101 | 110.1° | 110.3° |
| C09 | C10 | H102 | 110.2° | 110.3° |
| H031 | C03 | H032 | 109.5° | 109.5° |
| H081 | C08 | H082 | 109.5° | 110.3° |
| H091 | C09 | H092 | 109.5° | 110.7° |
| H101 | C10 | H102 | 109.5° | 110.3° |
| H141 | C14 | H142 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C19 | C20 | H191 | 180.0° | 179.9° |
| C19 | C18 | C17 | H181 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.2° | 0.2° |
| C19 | C18 | C17 | C16 | 0.4° | 0.1° |
| C19 | C18 | C17 | H171 | 179.6° | 180.0° |
| C18 | C19 | C20 | H201 | 179.8° | 179.9° |
| C20 | C19 | C18 | C17 | 0.2° | 0.1° |
| C19 | C20 | C21 | H201 | 180.0° | 179.7° |
| C19 | C20 | C21 | C16 | 0.4° | 0.5° |
| C19 | C20 | C21 | N22 | 179.9° | 179.9° |
| C20 | C19 | C18 | H181 | 179.8° | 180.0° |
| C18 | C17 | C16 | H171 | 180.0° | 179.9° |
| C18 | C17 | C16 | C21 | 0.6° | 0.2° |
| C18 | C17 | C16 | N15 | 179.8° | 180.0° |
| C17 | C18 | C19 | H191 | 179.8° | 180.0° |
| C20 | C21 | C16 | C17 | 0.6° | 0.5° |
| C20 | C21 | C16 | N22 | 179.8° | 179.5° |
| C20 | C21 | C16 | N15 | 179.7° | 179.6° |
| C20 | C21 | N22 | C23 | 179.7° | 179.3° |
| C21 | C20 | C19 | H191 | 179.8° | 179.7° |
| C17 | C16 | C21 | N15 | 179.7° | 179.8° |
| C17 | C16 | C21 | N22 | 179.6° | 179.9° |
| C17 | C16 | N15 | C23 | 179.6° | 180.0° |
| C17 | C16 | N15 | C14 | 0.5° | 0.1° |
| C16 | C17 | C18 | H181 | 179.6° | 180.0° |
| C16 | C21 | N22 | C23 | 0.1° | 0.1° |
| C21 | C16 | N15 | C23 | 0.0° | 0.3° |
| C21 | C16 | N15 | C14 | 179.1° | 179.7° |
| C21 | C16 | C17 | H171 | 179.4° | 179.6° |
| C16 | C21 | C20 | H201 | 179.6° | 179.8° |
| N22 | C21 | C16 | N15 | 0.1° | 0.1° |
| C21 | N22 | C23 | N15 | 0.0° | 0.3° |
| N22 | C21 | C20 | H201 | 0.1° | 0.4° |
| C21 | N22 | C23 | H231 | 179.9° | 180.0° |
| C16 | N15 | C23 | N22 | 0.0° | 0.3° |
| C16 | N15 | C23 | C14 | 179.1° | 180.0° |
| C16 | N15 | C14 | C02 | 85.1° | 85.0° |
| C16 | N15 | C14 | H141 | 154.1° | 35.0° |
| C16 | N15 | C14 | H142 | 35.6° | 155.0° |
| N15 | C16 | C17 | H171 | 0.2° | 0.1° |
| C16 | N15 | C23 | H231 | 180.0° | 180.0° |
| N22 | C23 | N15 | H231 | 180.0° | 179.7° |
| N22 | C23 | N15 | C14 | 179.1° | 179.6° |
| O04 | C03 | C02 | H031 | 120.3° | 120.0° |
| O04 | C03 | C02 | H032 | 120.4° | 120.0° |
| C03 | O04 | C05 | C13 | 164.6° | 0.0° |
| C03 | O04 | C05 | C06 | 13.8° | 179.7° |
| O04 | C03 | C02 | C14 | 77.8° | 175.0° |
| O04 | C03 | C02 | O01 | 165.1° | 65.0° |
| O04 | C03 | C02 | H021 | 44.5° | 55.0° |
| O04 | C03 | H031 | H032 | 118.9° | 120.0° |
| C05 | O04 | C03 | C02 | 65.2° | 180.0° |
| O04 | C05 | C13 | C06 | 178.5° | 179.7° |
| O04 | C05 | C13 | C12 | 180.0° | 179.7° |
| O04 | C05 | C06 | C07 | 179.9° | 179.7° |
| C05 | O04 | C03 | H031 | 55.1° | 60.0° |
| C05 | O04 | C03 | H032 | 174.4° | 60.0° |
| O04 | C05 | C06 | H061 | 0.2° | 0.2° |
| O04 | C05 | C13 | H131 | 0.0° | 0.3° |
| C03 | C02 | C14 | N15 | 59.4° | 175.0° |
| C03 | C02 | C14 | O01 | 118.2° | 120.0° |
| C03 | C02 | C14 | H021 | 122.1° | 120.0° |
| C03 | C02 | O01 | H021 | 118.7° | 120.0° |
| C02 | C03 | H031 | H032 | 118.9° | 120.0° |
| C03 | C02 | C14 | H141 | 179.8° | 65.0° |
| C03 | C02 | C14 | H142 | 61.3° | 55.0° |
| C03 | C02 | O01 | H011 | 180.0° | 60.0° |
| C23 | N15 | C14 | C02 | 96.0° | 95.0° |
| C23 | N15 | C14 | H141 | 24.8° | 145.0° |
| C23 | N15 | C14 | H142 | 143.3° | 25.0° |
| N15 | C14 | C02 | H141 | 120.8° | 120.0° |
| N15 | C14 | C02 | H142 | 120.7° | 120.0° |
| N15 | C14 | C02 | O01 | 58.8° | 65.0° |
| N15 | C14 | C02 | H021 | 178.5° | 55.0° |
| N15 | C14 | H141 | H142 | 117.7° | 120.0° |
| C14 | N15 | C23 | H231 | 0.9° | 0.0° |
| C05 | C13 | C12 | H131 | 180.0° | 180.0° |
| C13 | C05 | C06 | C07 | 1.7° | 0.0° |
| C05 | C13 | C12 | C11 | 0.8° | 0.0° |
| C13 | C05 | C06 | H061 | 178.3° | 180.0° |
| C05 | C13 | C12 | H121 | 179.2° | 179.9° |
| C06 | C05 | C13 | C12 | 1.5° | 0.0° |
| C05 | C06 | C07 | H061 | 180.0° | 180.0° |
| C05 | C06 | C07 | C11 | 1.1° | 0.0° |
| C05 | C06 | C07 | C08 | 178.2° | 179.9° |
| C06 | C05 | C13 | H131 | 178.5° | 179.9° |
| C13 | C12 | C11 | H121 | 180.0° | 179.9° |
| C13 | C12 | C11 | C07 | 0.2° | 0.1° |
| C13 | C12 | C11 | C10 | 179.2° | 179.9° |
| C14 | C02 | O01 | H021 | 118.0° | 120.0° |
| C14 | C02 | C03 | H031 | 161.9° | 55.0° |
| C14 | C02 | C03 | H032 | 42.6° | 65.0° |
| C02 | C14 | H141 | H142 | 117.7° | 120.0° |
| C14 | C02 | O01 | H011 | 56.8° | 60.0° |
| O01 | C02 | C03 | H031 | 44.8° | 175.0° |
| O01 | C02 | C03 | H032 | 74.5° | 55.0° |
| O01 | C02 | C14 | H141 | 62.0° | 55.0° |
| O01 | C02 | C14 | H142 | 179.5° | 175.0° |
| C06 | C07 | C11 | C12 | 0.3° | 0.1° |
| C06 | C07 | C11 | C08 | 179.5° | 179.9° |
| C06 | C07 | C11 | C10 | 179.2° | 179.9° |
| C06 | C07 | C08 | C09 | 164.2° | 162.9° |
| C06 | C07 | C08 | H081 | 44.6° | 78.2° |
| C06 | C07 | C08 | H082 | 76.2° | 43.9° |
| C12 | C11 | C07 | C10 | 179.5° | 180.0° |
| C12 | C11 | C07 | C08 | 179.1° | 180.0° |
| C12 | C11 | C10 | C09 | 163.1° | 162.8° |
| C12 | C11 | C10 | H101 | 77.4° | 78.2° |
| C12 | C11 | C10 | H102 | 43.5° | 43.9° |
| C11 | C12 | C13 | H131 | 179.2° | 179.9° |
| C11 | C07 | C08 | C09 | 15.1° | 17.2° |
| C07 | C11 | C10 | C09 | 17.5° | 17.2° |
| C11 | C07 | C06 | H061 | 178.9° | 180.0° |
| C11 | C07 | C08 | H081 | 134.7° | 101.7° |
| C11 | C07 | C08 | H082 | 104.4° | 136.2° |
| C07 | C11 | C10 | H101 | 102.0° | 101.7° |
| C07 | C11 | C10 | H102 | 137.1° | 136.1° |
| C07 | C11 | C12 | H121 | 179.8° | 179.9° |
| C08 | C07 | C11 | C10 | 1.3° | 0.0° |
| C07 | C08 | C09 | H081 | 119.6° | 118.9° |
| C07 | C08 | C09 | H082 | 119.6° | 119.0° |
| C07 | C08 | C09 | C10 | 24.6° | 26.4° |
| C08 | C07 | C06 | H061 | 1.8° | 0.1° |
| C07 | C08 | H081 | H082 | 121.2° | 122.1° |
| C07 | C08 | C09 | H091 | 94.2° | 144.6° |
| C07 | C08 | C09 | H092 | 143.4° | 92.0° |
| C11 | C10 | C09 | C08 | 25.4° | 26.4° |
| C11 | C10 | C09 | H101 | 119.6° | 119.0° |
| C11 | C10 | C09 | H102 | 119.6° | 119.0° |
| C11 | C10 | C09 | H091 | 93.4° | 144.7° |
| C11 | C10 | C09 | H092 | 144.1° | 91.9° |
| C11 | C10 | H101 | H102 | 121.3° | 122.2° |
| C10 | C11 | C12 | H121 | 0.8° | 0.0° |
| C08 | C09 | C10 | H091 | 118.8° | 118.3° |
| C08 | C09 | C10 | H092 | 118.8° | 118.3° |
| C09 | C08 | H081 | H082 | 121.2° | 122.1° |
| C08 | C09 | H091 | H092 | 123.5° | 123.4° |
| C08 | C09 | C10 | H101 | 94.2° | 92.6° |
| C08 | C09 | C10 | H102 | 144.9° | 145.4° |
| C10 | C09 | C08 | H081 | 144.2° | 92.6° |
| C10 | C09 | C08 | H082 | 94.9° | 145.3° |
| C10 | C09 | H091 | H092 | 123.5° | 123.6° |
| C09 | C10 | H101 | H102 | 121.3° | 122.0° |
| H021 | C02 | C03 | H031 | 75.8° | 65.0° |
| H021 | C02 | C03 | H032 | 164.9° | 175.0° |
| H021 | C02 | C14 | H141 | 57.8° | 175.0° |
| H021 | C02 | C14 | H142 | 60.7° | 65.0° |
| H021 | C02 | O01 | H011 | 61.2° | 180.0° |
| H081 | C08 | C09 | H091 | 25.4° | 25.7° |
| H081 | C08 | C09 | H092 | 97.0° | 149.0° |
| H082 | C08 | C09 | H091 | 146.3° | 96.4° |
| H082 | C08 | C09 | H092 | 23.8° | 26.9° |
| H091 | C09 | C10 | H101 | 147.0° | 25.7° |
| H091 | C09 | C10 | H102 | 26.1° | 96.3° |
| H092 | C09 | C10 | H101 | 24.6° | 149.1° |
| H092 | C09 | C10 | H102 | 96.3° | 27.1° |
| H121 | C12 | C13 | H131 | 0.8° | 0.0° |
| H171 | C17 | C18 | H181 | 0.4° | 0.1° |
| H181 | C18 | C19 | H191 | 0.2° | 0.1° |
| H191 | C19 | C20 | H201 | 0.2° | 0.0° |
