OQE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | C23 | doub | 1.38Å | 1.41Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.41Å | Aromatic |
| C23 | C05 | sing | 1.38Å | 1.41Å | Aromatic |
| O03 | P02 | doub | 1.48Å | 1.51Å | |
| C21 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| O01 | P02 | sing | 1.61Å | 1.50Å | |
| C05 | P02 | sing | 1.81Å | 1.90Å | |
| C05 | C06 | doub | 1.39Å | 1.44Å | Aromatic |
| P02 | O04 | sing | 1.61Å | 1.49Å | |
| C20 | C06 | sing | 1.39Å | 1.42Å | Aromatic |
| C06 | O07 | sing | 1.36Å | 1.45Å | |
| C12 | C13 | sing | 1.51Å | 1.54Å | |
| C12 | C11 | sing | 1.53Å | 1.54Å | |
| O07 | C08 | sing | 1.43Å | 1.42Å | |
| C18 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C08 | C09 | sing | 1.51Å | 1.54Å | |
| C11 | N10 | sing | 1.47Å | 1.45Å | |
| C09 | N10 | sing | 1.35Å | 1.46Å | |
| C09 | O19 | doub | 1.21Å | 1.20Å | |
| C14 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| N10 | H101 | sing | 0.97Å | 1.00Å | |
| O01 | H1 | sing | 0.97Å | 0.95Å | |
| O04 | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C23 | C22 | C21 | 120.6° | 120.1° |
| C22 | C23 | C05 | 122.1° | 120.1° |
| C23 | C22 | H221 | 119.7° | 120.0° |
| C22 | C23 | H231 | 119.0° | 119.9° |
| C22 | C21 | C20 | 118.8° | 120.0° |
| C22 | C21 | H211 | 120.6° | 120.0° |
| C21 | C22 | H221 | 119.7° | 119.9° |
| C23 | C05 | P02 | 116.2° | 120.0° |
| C23 | C05 | C06 | 116.5° | 120.0° |
| C05 | C23 | H231 | 118.9° | 120.0° |
| O03 | P02 | O01 | 99.5° | 109.5° |
| O03 | P02 | C05 | 118.7° | 109.5° |
| O03 | P02 | O04 | 105.7° | 109.4° |
| C21 | C20 | C06 | 121.1° | 120.0° |
| C21 | C20 | H201 | 119.4° | 120.0° |
| C20 | C21 | H211 | 120.6° | 120.0° |
| O01 | P02 | C05 | 110.4° | 109.5° |
| O01 | P02 | O04 | 111.3° | 109.5° |
| P02 | O01 | H1 | 109.5° | 114.0° |
| P02 | C05 | C06 | 127.2° | 120.0° |
| C05 | P02 | O04 | 110.7° | 109.5° |
| C05 | C06 | C20 | 120.8° | 119.9° |
| C05 | C06 | O07 | 125.3° | 120.0° |
| P02 | O04 | H2 | 109.5° | 114.0° |
| C20 | C06 | O07 | 113.9° | 120.1° |
| C06 | C20 | H201 | 119.4° | 120.1° |
| C06 | O07 | C08 | 115.0° | 117.0° |
| C13 | C12 | C11 | 117.9° | 109.4° |
| C12 | C13 | C18 | 119.6° | 120.0° |
| C12 | C13 | C14 | 120.8° | 120.0° |
| C13 | C12 | H122 | 107.3° | 109.5° |
| C13 | C12 | H121 | 107.3° | 109.5° |
| C12 | C11 | N10 | 109.7° | 109.5° |
| C12 | C11 | H111 | 109.4° | 109.5° |
| C12 | C11 | H112 | 109.4° | 109.5° |
| C11 | C12 | H122 | 107.3° | 109.4° |
| C11 | C12 | H121 | 107.3° | 109.4° |
| O07 | C08 | C09 | 113.5° | 109.5° |
| O07 | C08 | H082 | 108.4° | 109.5° |
| O07 | C08 | H081 | 108.5° | 109.5° |
| C13 | C18 | C17 | 120.3° | 120.0° |
| C18 | C13 | C14 | 119.5° | 120.0° |
| C13 | C18 | H181 | 119.8° | 120.0° |
| C18 | C17 | C16 | 120.3° | 120.0° |
| C18 | C17 | H171 | 119.8° | 120.0° |
| C17 | C18 | H181 | 119.8° | 120.0° |
| C13 | C14 | C15 | 119.8° | 120.0° |
| C13 | C14 | H141 | 120.1° | 120.0° |
| C17 | C16 | C15 | 119.2° | 120.0° |
| C17 | C16 | H161 | 120.4° | 120.0° |
| C16 | C17 | H171 | 119.9° | 120.0° |
| C08 | C09 | N10 | 121.0° | 120.0° |
| C08 | C09 | O19 | 120.6° | 120.0° |
| C09 | C08 | H082 | 108.5° | 109.5° |
| C09 | C08 | H081 | 108.5° | 109.4° |
| C11 | N10 | C09 | 125.2° | 120.0° |
| N10 | C11 | H111 | 109.4° | 109.5° |
| N10 | C11 | H112 | 109.5° | 109.5° |
| C11 | N10 | H101 | 117.4° | 120.0° |
| N10 | C09 | O19 | 118.4° | 120.0° |
| C09 | N10 | H101 | 117.4° | 120.0° |
| C14 | C15 | C16 | 120.7° | 120.0° |
| C15 | C14 | H141 | 120.1° | 119.9° |
| C14 | C15 | H151 | 119.6° | 120.1° |
| C16 | C15 | H151 | 119.6° | 119.9° |
| C15 | C16 | H161 | 120.4° | 120.0° |
| H082 | C08 | H081 | 109.5° | 109.4° |
| H111 | C11 | H112 | 109.4° | 109.4° |
| H122 | C12 | H121 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C23 | C22 | C21 | H221 | 180.0° | 179.5° |
| C22 | C23 | C05 | H231 | 180.0° | 179.4° |
| C23 | C22 | C21 | C20 | 0.8° | 0.2° |
| C22 | C23 | C05 | P02 | 177.0° | 179.8° |
| C22 | C23 | C05 | C06 | 0.7° | 0.5° |
| C23 | C22 | C21 | H211 | 179.2° | 179.7° |
| C21 | C22 | C23 | C05 | 0.5° | 0.5° |
| C22 | C21 | C20 | H211 | 180.0° | 180.0° |
| C22 | C21 | C20 | C06 | 0.1° | 0.0° |
| C22 | C21 | C20 | H201 | 179.9° | 180.0° |
| C21 | C22 | C23 | H231 | 179.5° | 180.0° |
| C23 | C05 | P02 | O03 | 8.6° | 29.8° |
| C23 | C05 | P02 | O01 | 105.3° | 90.3° |
| C23 | C05 | P02 | C06 | 175.9° | 179.7° |
| C23 | C05 | P02 | O04 | 131.1° | 149.7° |
| C23 | C05 | C06 | C20 | 1.4° | 0.2° |
| C23 | C05 | C06 | O07 | 179.9° | 179.8° |
| C05 | C23 | C22 | H221 | 179.5° | 180.0° |
| O03 | P02 | O01 | C05 | 125.6° | 120.1° |
| O03 | P02 | O01 | O04 | 111.1° | 119.9° |
| O03 | P02 | C05 | O04 | 122.5° | 120.0° |
| O03 | P02 | C05 | C06 | 175.6° | 150.0° |
| O03 | P02 | O01 | H1 | 0.0° | 179.9° |
| O03 | P02 | O04 | H2 | 0.0° | 60.0° |
| C21 | C20 | C06 | C05 | 1.1° | 0.0° |
| C21 | C20 | C06 | H201 | 180.0° | 179.9° |
| C21 | C20 | C06 | O07 | 179.8° | 180.0° |
| C20 | C21 | C22 | H221 | 179.2° | 179.7° |
| O01 | P02 | C05 | O04 | 123.7° | 120.0° |
| O01 | P02 | C05 | C06 | 70.6° | 90.0° |
| O01 | P02 | O04 | H2 | 107.0° | 60.0° |
| P02 | C05 | C06 | C20 | 177.3° | 180.0° |
| P02 | C05 | C06 | O07 | 4.2° | 0.0° |
| P02 | C05 | C23 | H231 | 3.0° | 0.3° |
| C05 | P02 | O01 | H1 | 125.6° | 60.0° |
| C05 | P02 | O04 | H2 | 129.8° | 180.0° |
| C06 | C05 | P02 | O04 | 53.0° | 30.0° |
| C05 | C06 | C20 | O07 | 178.7° | 180.0° |
| C05 | C06 | O07 | C08 | 55.2° | 180.0° |
| C05 | C06 | C20 | H201 | 178.9° | 180.0° |
| C06 | C05 | C23 | H231 | 179.4° | 180.0° |
| O04 | P02 | O01 | H1 | 111.1° | 60.0° |
| C20 | C06 | O07 | C08 | 123.4° | 0.0° |
| C06 | C20 | C21 | H211 | 180.0° | 180.0° |
| C06 | O07 | C08 | C09 | 71.3° | 180.0° |
| C06 | O07 | C08 | H082 | 168.1° | 60.0° |
| C06 | O07 | C08 | H081 | 49.3° | 60.0° |
| O07 | C06 | C20 | H201 | 0.2° | 0.0° |
| C13 | C12 | C11 | H122 | 121.2° | 120.0° |
| C13 | C12 | C11 | H121 | 121.2° | 120.0° |
| C12 | C13 | C18 | C14 | 177.4° | 179.7° |
| C12 | C13 | C18 | C17 | 178.5° | 179.8° |
| C13 | C12 | C11 | N10 | 85.6° | 180.0° |
| C12 | C13 | C14 | C15 | 178.0° | 180.0° |
| C13 | C12 | C11 | H111 | 154.3° | 60.0° |
| C13 | C12 | C11 | H112 | 34.4° | 60.0° |
| C13 | C12 | H122 | H121 | 116.2° | 120.1° |
| C12 | C13 | C14 | H141 | 2.0° | 0.0° |
| C12 | C13 | C18 | H181 | 1.5° | 0.0° |
| C11 | C12 | C13 | C18 | 120.8° | 90.3° |
| C11 | C12 | C13 | C14 | 61.8° | 90.0° |
| C12 | C11 | N10 | H111 | 120.1° | 120.0° |
| C12 | C11 | N10 | H112 | 120.1° | 120.1° |
| C12 | C11 | N10 | C09 | 128.2° | 180.0° |
| C12 | C11 | H111 | H112 | 119.9° | 120.0° |
| C11 | C12 | H122 | H121 | 116.2° | 120.0° |
| C12 | C11 | N10 | H101 | 51.8° | 0.1° |
| O07 | C08 | C09 | H082 | 120.6° | 120.1° |
| O07 | C08 | C09 | H081 | 120.6° | 120.0° |
| O07 | C08 | C09 | N10 | 142.9° | 180.0° |
| O07 | C08 | C09 | O19 | 39.7° | 0.0° |
| O07 | C08 | H082 | H081 | 118.2° | 120.0° |
| C13 | C18 | C17 | H181 | 180.0° | 179.8° |
| C13 | C18 | C17 | C16 | 0.6° | 0.5° |
| C18 | C13 | C14 | C15 | 0.6° | 0.3° |
| C18 | C13 | C12 | H122 | 118.0° | 149.8° |
| C18 | C13 | C12 | H121 | 0.4° | 29.7° |
| C18 | C13 | C14 | H141 | 179.4° | 179.8° |
| C13 | C18 | C17 | H171 | 179.4° | 179.7° |
| C17 | C18 | C13 | C14 | 1.0° | 0.5° |
| C18 | C17 | C16 | H171 | 180.0° | 179.8° |
| C18 | C17 | C16 | C15 | 0.2° | 0.2° |
| C18 | C17 | C16 | H161 | 179.8° | 179.8° |
| C13 | C14 | C15 | H141 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.3° | 0.0° |
| C14 | C13 | C12 | H122 | 59.4° | 29.9° |
| C14 | C13 | C12 | H121 | 177.0° | 150.0° |
| C13 | C14 | C15 | H151 | 179.7° | 180.0° |
| C14 | C13 | C18 | H181 | 179.0° | 179.7° |
| C17 | C16 | C15 | C14 | 0.7° | 0.0° |
| C17 | C16 | C15 | H161 | 180.0° | 180.0° |
| C17 | C16 | C15 | H151 | 179.3° | 180.0° |
| C16 | C17 | C18 | H181 | 179.4° | 179.8° |
| C08 | C09 | N10 | C11 | 1.0° | 180.0° |
| C08 | C09 | N10 | O19 | 177.5° | 180.0° |
| C09 | C08 | H082 | H081 | 118.2° | 120.0° |
| C08 | C09 | N10 | H101 | 179.0° | 0.0° |
| C11 | N10 | C09 | H101 | 180.0° | 180.0° |
| C11 | N10 | C09 | O19 | 176.4° | 0.0° |
| N10 | C11 | H111 | H112 | 119.9° | 120.0° |
| N10 | C11 | C12 | H122 | 35.6° | 60.0° |
| N10 | C11 | C12 | H121 | 153.2° | 60.0° |
| N10 | C09 | C08 | H082 | 96.6° | 60.0° |
| N10 | C09 | C08 | H081 | 22.3° | 60.0° |
| C09 | N10 | C11 | H111 | 8.1° | 60.0° |
| C09 | N10 | C11 | H112 | 111.8° | 59.9° |
| O19 | C09 | C08 | H082 | 80.9° | 120.0° |
| O19 | C09 | C08 | H081 | 160.3° | 120.0° |
| O19 | C09 | N10 | H101 | 3.5° | 180.0° |
| C14 | C15 | C16 | H151 | 180.0° | 180.0° |
| C14 | C15 | C16 | H161 | 179.3° | 180.0° |
| C16 | C15 | C14 | H141 | 179.7° | 180.0° |
| C15 | C16 | C17 | H171 | 179.8° | 180.0° |
| H111 | C11 | C12 | H122 | 84.5° | 60.0° |
| H111 | C11 | C12 | H121 | 33.1° | 180.0° |
| H111 | C11 | N10 | H101 | 171.9° | 120.1° |
| H112 | C11 | C12 | H122 | 155.6° | 180.0° |
| H112 | C11 | C12 | H121 | 86.7° | 60.0° |
| H112 | C11 | N10 | H101 | 68.2° | 120.0° |
| H141 | C14 | C15 | H151 | 0.3° | 0.0° |
| H151 | C15 | C16 | H161 | 0.7° | 0.0° |
| H161 | C16 | C17 | H171 | 0.2° | 0.1° |
| H171 | C17 | C18 | H181 | 0.6° | 0.1° |
| H201 | C20 | C21 | H211 | 0.0° | 0.1° |
| H211 | C21 | C22 | H221 | 0.8° | 0.2° |
| H221 | C22 | C23 | H231 | 0.5° | 0.5° |
