QCP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O23 | N22 | sing | 1.42Å | 1.36Å | |
| N22 | C02 | sing | 1.35Å | 1.41Å | |
| O01 | C02 | doub | 1.22Å | 1.20Å | |
| C02 | C03 | sing | 1.48Å | 1.45Å | |
| C03 | C04 | doub | 1.40Å | 1.40Å | Aromatic |
| C03 | C21 | sing | 1.40Å | 1.38Å | Aromatic |
| C04 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C05 | C06 | doub | 1.39Å | 1.37Å | Aromatic |
| C20 | C06 | sing | 1.39Å | 1.40Å | Aromatic |
| C06 | N07 | sing | 1.39Å | 1.35Å | |
| N07 | C08 | sing | 1.35Å | 1.39Å | |
| O19 | C08 | doub | 1.21Å | 1.23Å | |
| C08 | C09 | sing | 1.51Å | 1.50Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C09 | C10 | sing | 1.53Å | 1.52Å | |
| C09 | C13 | sing | 1.51Å | 1.54Å | |
| C10 | C12 | sing | 1.53Å | 1.53Å | |
| C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H113 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H123 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| N07 | H071 | sing | 0.97Å | 1.00Å | |
| N22 | H221 | sing | 0.97Å | 1.00Å | |
| O23 | H231 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O23 | N22 | C02 | 121.3° | 120.0° |
| O23 | N22 | H221 | 119.4° | 120.0° |
| N22 | O23 | H231 | 109.5° | 114.0° |
| N22 | C02 | O01 | 117.5° | 120.1° |
| N22 | C02 | C03 | 117.8° | 120.0° |
| C02 | N22 | H221 | 119.4° | 120.0° |
| O01 | C02 | C03 | 124.2° | 119.9° |
| C02 | C03 | C04 | 124.4° | 120.1° |
| C02 | C03 | C21 | 119.9° | 120.1° |
| C04 | C03 | C21 | 115.5° | 119.8° |
| C03 | C04 | C05 | 122.4° | 119.9° |
| C03 | C04 | H041 | 118.8° | 120.0° |
| C03 | C21 | C20 | 122.1° | 119.9° |
| C03 | C21 | H211 | 118.9° | 120.0° |
| C04 | C05 | C06 | 122.0° | 120.1° |
| C05 | C04 | H041 | 118.8° | 120.1° |
| C04 | C05 | H051 | 119.0° | 119.9° |
| C21 | C20 | C06 | 122.6° | 120.1° |
| C21 | C20 | H201 | 118.7° | 120.0° |
| C20 | C21 | H211 | 119.0° | 120.1° |
| C05 | C06 | C20 | 115.4° | 120.1° |
| C05 | C06 | N07 | 123.0° | 119.9° |
| C06 | C05 | H051 | 119.0° | 120.0° |
| C20 | C06 | N07 | 121.4° | 119.9° |
| C06 | C20 | H201 | 118.7° | 120.0° |
| C06 | N07 | C08 | 131.7° | 120.0° |
| C06 | N07 | H071 | 114.2° | 120.0° |
| N07 | C08 | O19 | 119.7° | 120.0° |
| N07 | C08 | C09 | 119.8° | 120.0° |
| C08 | N07 | H071 | 114.2° | 120.0° |
| O19 | C08 | C09 | 120.5° | 120.0° |
| C08 | C09 | C10 | 113.7° | 109.5° |
| C08 | C09 | C13 | 106.1° | 109.5° |
| C08 | C09 | H091 | 107.8° | 109.4° |
| C11 | C10 | C09 | 111.4° | 109.5° |
| C11 | C10 | C12 | 107.5° | 109.4° |
| C11 | C10 | H101 | 108.6° | 109.4° |
| C10 | C11 | H111 | 109.5° | 109.5° |
| C10 | C11 | H112 | 109.4° | 109.4° |
| C10 | C11 | H113 | 109.5° | 109.4° |
| C10 | C09 | C13 | 113.9° | 109.5° |
| C09 | C10 | C12 | 112.1° | 109.5° |
| C09 | C10 | H101 | 108.7° | 109.5° |
| C10 | C09 | H091 | 107.6° | 109.5° |
| C09 | C13 | C14 | 121.4° | 120.0° |
| C09 | C13 | C18 | 122.7° | 120.0° |
| C13 | C09 | H091 | 107.4° | 109.4° |
| C12 | C10 | H101 | 108.5° | 109.5° |
| C10 | C12 | H122 | 109.5° | 109.5° |
| C10 | C12 | H121 | 109.4° | 109.4° |
| C10 | C12 | H123 | 109.5° | 109.5° |
| C14 | C13 | C18 | 115.8° | 120.0° |
| C13 | C14 | C15 | 122.3° | 120.0° |
| C13 | C14 | H141 | 118.8° | 120.0° |
| C13 | C18 | C17 | 122.2° | 120.0° |
| C13 | C18 | H181 | 118.9° | 120.0° |
| C14 | C15 | C16 | 120.4° | 120.0° |
| C14 | C15 | H151 | 119.8° | 120.0° |
| C15 | C14 | H141 | 118.9° | 120.0° |
| C18 | C17 | C16 | 121.1° | 120.0° |
| C18 | C17 | H171 | 119.5° | 120.0° |
| C17 | C18 | H181 | 118.9° | 120.0° |
| C15 | C16 | C17 | 118.2° | 120.0° |
| C16 | C15 | H151 | 119.8° | 120.0° |
| C15 | C16 | H161 | 120.9° | 120.0° |
| C16 | C17 | H171 | 119.5° | 120.0° |
| C17 | C16 | H161 | 120.9° | 120.0° |
| H111 | C11 | H112 | 109.5° | 109.4° |
| H111 | C11 | H113 | 109.5° | 109.5° |
| H112 | C11 | H113 | 109.5° | 109.5° |
| H122 | C12 | H121 | 109.5° | 109.4° |
| H122 | C12 | H123 | 109.5° | 109.5° |
| H121 | C12 | H123 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O23 | N22 | C02 | H221 | 180.0° | 180.0° |
| O23 | N22 | C02 | O01 | 5.0° | 0.0° |
| O23 | N22 | C02 | C03 | 177.0° | 180.0° |
| N22 | C02 | O01 | C03 | 171.4° | 180.0° |
| N22 | C02 | C03 | C04 | 21.7° | 180.0° |
| N22 | C02 | C03 | C21 | 153.4° | 0.0° |
| C02 | N22 | O23 | H231 | 2.4° | 180.0° |
| O01 | C02 | C03 | C04 | 167.0° | 0.0° |
| O01 | C02 | C03 | C21 | 18.0° | 180.0° |
| O01 | C02 | N22 | H221 | 175.0° | 180.0° |
| C02 | C03 | C04 | C21 | 175.3° | 180.0° |
| C02 | C03 | C04 | C05 | 176.4° | 180.0° |
| C02 | C03 | C21 | C20 | 176.0° | 179.9° |
| C02 | C03 | C21 | H211 | 4.0° | 0.0° |
| C02 | C03 | C04 | H041 | 3.6° | 0.1° |
| C03 | C02 | N22 | H221 | 3.0° | 0.0° |
| C03 | C04 | C05 | H041 | 180.0° | 179.9° |
| C04 | C03 | C21 | C20 | 0.6° | 0.0° |
| C03 | C04 | C05 | C06 | 2.0° | 0.1° |
| C04 | C03 | C21 | H211 | 179.4° | 180.0° |
| C03 | C04 | C05 | H051 | 178.0° | 180.0° |
| C21 | C03 | C04 | C05 | 1.1° | 0.0° |
| C03 | C21 | C20 | H211 | 180.0° | 180.0° |
| C03 | C21 | C20 | C06 | 0.8° | 0.0° |
| C03 | C21 | C20 | H201 | 179.2° | 179.7° |
| C21 | C03 | C04 | H041 | 178.9° | 180.0° |
| C04 | C05 | C06 | H051 | 180.0° | 179.9° |
| C04 | C05 | C06 | C20 | 2.0° | 0.1° |
| C04 | C05 | C06 | N07 | 177.1° | 179.7° |
| C21 | C20 | C06 | C05 | 1.4° | 0.0° |
| C21 | C20 | C06 | H201 | 180.0° | 179.8° |
| C21 | C20 | C06 | N07 | 176.6° | 179.8° |
| C05 | C06 | C20 | N07 | 175.1° | 179.8° |
| C05 | C06 | N07 | C08 | 154.4° | 32.7° |
| C05 | C06 | C20 | H201 | 178.6° | 179.8° |
| C06 | C05 | C04 | H041 | 178.0° | 180.0° |
| C05 | C06 | N07 | H071 | 25.6° | 147.4° |
| C20 | C06 | N07 | C08 | 30.9° | 147.1° |
| C06 | C20 | C21 | H211 | 179.2° | 180.0° |
| C20 | C06 | C05 | H051 | 178.0° | 180.0° |
| C20 | C06 | N07 | H071 | 149.1° | 32.8° |
| C06 | N07 | C08 | H071 | 180.0° | 179.9° |
| C06 | N07 | C08 | O19 | 4.1° | 5.1° |
| C06 | N07 | C08 | C09 | 173.6° | 174.8° |
| N07 | C06 | C20 | H201 | 3.4° | 0.0° |
| N07 | C06 | C05 | H051 | 2.9° | 0.2° |
| N07 | C08 | O19 | C09 | 177.6° | 179.9° |
| N07 | C08 | C09 | C10 | 144.8° | 67.7° |
| N07 | C08 | C09 | C13 | 89.2° | 172.3° |
| N07 | C08 | C09 | H091 | 25.6° | 52.3° |
| O19 | C08 | C09 | C10 | 37.6° | 112.2° |
| O19 | C08 | C09 | C13 | 88.4° | 7.8° |
| O19 | C08 | C09 | H091 | 156.8° | 127.8° |
| O19 | C08 | N07 | H071 | 175.9° | 174.8° |
| C08 | C09 | C10 | C11 | 61.2° | 174.1° |
| C08 | C09 | C10 | C13 | 121.7° | 120.0° |
| C08 | C09 | C10 | H091 | 119.3° | 120.0° |
| C08 | C09 | C13 | H091 | 115.1° | 120.0° |
| C08 | C09 | C10 | C12 | 178.3° | 65.9° |
| C08 | C09 | C13 | C14 | 61.9° | 120.0° |
| C08 | C09 | C13 | C18 | 114.6° | 60.3° |
| C08 | C09 | C10 | H101 | 58.3° | 54.1° |
| C09 | C08 | N07 | H071 | 6.4° | 5.3° |
| C11 | C10 | C09 | C12 | 120.5° | 120.0° |
| C11 | C10 | C09 | H101 | 119.5° | 120.0° |
| C11 | C10 | C09 | C13 | 177.1° | 54.1° |
| C11 | C10 | C12 | H101 | 117.3° | 119.9° |
| C11 | C10 | C09 | H091 | 58.1° | 65.9° |
| C10 | C11 | H111 | H112 | 120.0° | 119.9° |
| C10 | C11 | H111 | H113 | 120.0° | 120.0° |
| C10 | C11 | H112 | H113 | 120.0° | 120.0° |
| C11 | C10 | C12 | H122 | 180.0° | 179.9° |
| C11 | C10 | C12 | H121 | 60.0° | 59.9° |
| C11 | C10 | C12 | H123 | 60.0° | 60.1° |
| C10 | C09 | C13 | H091 | 119.0° | 120.0° |
| C09 | C10 | C12 | H101 | 120.0° | 120.0° |
| C10 | C09 | C13 | C14 | 63.9° | 120.0° |
| C10 | C09 | C13 | C18 | 119.6° | 59.8° |
| C09 | C10 | C11 | H111 | 180.0° | 180.0° |
| C09 | C10 | C11 | H112 | 60.0° | 60.0° |
| C09 | C10 | C11 | H113 | 60.0° | 60.0° |
| C09 | C10 | C12 | H122 | 57.3° | 60.1° |
| C09 | C10 | C12 | H121 | 62.7° | 180.0° |
| C09 | C10 | C12 | H123 | 177.3° | 60.0° |
| C13 | C09 | C10 | C12 | 56.6° | 174.1° |
| C09 | C13 | C14 | C18 | 176.7° | 179.7° |
| C09 | C13 | C14 | C15 | 178.9° | 179.8° |
| C09 | C13 | C18 | C17 | 178.9° | 179.7° |
| C13 | C09 | C10 | H101 | 63.4° | 65.9° |
| C09 | C13 | C14 | H141 | 1.1° | 0.3° |
| C09 | C13 | C18 | H181 | 1.1° | 0.2° |
| C12 | C10 | C09 | H091 | 62.3° | 54.1° |
| C12 | C10 | C11 | H111 | 56.8° | 60.0° |
| C12 | C10 | C11 | H112 | 63.2° | 180.0° |
| C12 | C10 | C11 | H113 | 176.9° | 60.0° |
| C10 | C12 | H122 | H121 | 120.0° | 119.9° |
| C10 | C12 | H122 | H123 | 120.0° | 120.0° |
| C10 | C12 | H121 | H123 | 120.0° | 120.0° |
| C13 | C14 | C15 | H141 | 180.0° | 179.9° |
| C14 | C13 | C18 | C17 | 2.2° | 0.0° |
| C13 | C14 | C15 | C16 | 1.0° | 0.1° |
| C13 | C14 | C15 | H151 | 179.0° | 179.9° |
| C14 | C13 | C09 | H091 | 177.1° | 0.0° |
| C14 | C13 | C18 | H181 | 177.8° | 180.0° |
| C18 | C13 | C14 | C15 | 2.2° | 0.0° |
| C13 | C18 | C17 | H181 | 180.0° | 180.0° |
| C13 | C18 | C17 | C16 | 1.0° | 0.0° |
| C13 | C18 | C17 | H171 | 179.0° | 179.9° |
| C18 | C13 | C09 | H091 | 0.5° | 179.7° |
| C18 | C13 | C14 | H141 | 177.8° | 179.9° |
| C14 | C15 | C16 | H151 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.3° | 0.1° |
| C14 | C15 | C16 | H161 | 179.7° | 180.0° |
| C18 | C17 | C16 | C15 | 0.3° | 0.0° |
| C18 | C17 | C16 | H171 | 180.0° | 180.0° |
| C18 | C17 | C16 | H161 | 179.7° | 180.0° |
| C15 | C16 | C17 | H161 | 180.0° | 180.0° |
| C15 | C16 | C17 | H171 | 179.7° | 180.0° |
| C16 | C15 | C14 | H141 | 179.0° | 180.0° |
| C17 | C16 | C15 | H151 | 179.7° | 179.9° |
| C16 | C17 | C18 | H181 | 178.9° | 180.0° |
| H101 | C10 | C09 | H091 | 177.7° | 174.1° |
| H101 | C10 | C11 | H111 | 60.4° | 59.9° |
| H101 | C10 | C11 | H112 | 179.6° | 60.0° |
| H101 | C10 | C11 | H113 | 59.6° | NaN° |
| H101 | C10 | C12 | H122 | 62.8° | 59.9° |
| H101 | C10 | C12 | H121 | 177.2° | 60.0° |
| H101 | C10 | C12 | H123 | 57.3° | NaN° |
| H151 | C15 | C14 | H141 | 1.0° | 0.1° |
| H151 | C15 | C16 | H161 | 0.3° | 0.1° |
| H171 | C17 | C16 | H161 | 0.3° | 0.0° |
| H171 | C17 | C18 | H181 | 1.1° | 0.0° |
| H201 | C20 | C21 | H211 | 0.8° | 0.3° |
| H041 | C04 | C05 | H051 | 2.0° | 0.1° |
| H111 | C11 | H112 | H113 | 120.0° | 120.1° |
| H122 | C12 | H121 | H123 | 120.0° | 120.1° |
| H221 | N22 | O23 | H231 | 177.6° | 0.0° |
