T93
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | C21 | sing | 1.53Å | 1.52Å | |
| C21 | C20 | sing | 1.53Å | 1.51Å | |
| C20 | C19 | sing | 1.53Å | 1.54Å | |
| C19 | C18 | sing | 1.53Å | 1.53Å | |
| C18 | C17 | sing | 1.53Å | 1.52Å | |
| O1 | P2 | doub | 1.48Å | 1.51Å | |
| C17 | O16 | sing | 1.43Å | 1.39Å | |
| O4 | P2 | sing | 1.61Å | 1.50Å | |
| O16 | C15 | sing | 1.36Å | 1.41Å | |
| C23 | C15 | doub | 1.39Å | 1.36Å | Aromatic |
| C23 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| P2 | O3 | sing | 1.61Å | 1.52Å | |
| P2 | C5 | sing | 1.82Å | 1.83Å | |
| N10 | C11 | sing | 1.39Å | 1.44Å | |
| N10 | C5 | sing | 1.47Å | 1.47Å | |
| C15 | C14 | sing | 1.40Å | 1.35Å | Aromatic |
| C11 | N12 | doub | 1.33Å | 1.36Å | Aromatic |
| C5 | P6 | sing | 1.82Å | 1.85Å | |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| N12 | C13 | sing | 1.32Å | 1.35Å | Aromatic |
| O9 | P6 | doub | 1.48Å | 1.51Å | |
| P6 | O8 | sing | 1.61Å | 1.52Å | |
| P6 | O7 | sing | 1.61Å | 1.51Å | |
| O3 | H1 | sing | 0.97Å | 0.95Å | |
| O4 | H2 | sing | 0.97Å | 0.95Å | |
| C5 | H051 | sing | 1.09Å | 1.10Å | |
| O7 | H3 | sing | 0.97Å | 0.95Å | |
| O8 | H4 | sing | 0.97Å | 0.95Å | |
| N10 | H101 | sing | 0.97Å | 1.00Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C22 | H223 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | C21 | C20 | 107.6° | 109.5° |
| C22 | C21 | H212 | 109.9° | 109.5° |
| C22 | C21 | H211 | 109.9° | 109.4° |
| C21 | C22 | H223 | 109.5° | 109.5° |
| C21 | C22 | H221 | 109.4° | 109.5° |
| C21 | C22 | H222 | 109.4° | 109.4° |
| C21 | C20 | C19 | 109.5° | 109.5° |
| C21 | C20 | H202 | 109.5° | 109.5° |
| C21 | C20 | H201 | 109.5° | 109.5° |
| C20 | C21 | H212 | 110.0° | 109.5° |
| C20 | C21 | H211 | 109.9° | 109.5° |
| C20 | C19 | C18 | 107.5° | 109.4° |
| C20 | C19 | H192 | 110.0° | 109.4° |
| C20 | C19 | H191 | 110.0° | 109.4° |
| C19 | C20 | H202 | 109.5° | 109.5° |
| C19 | C20 | H201 | 109.4° | 109.5° |
| C19 | C18 | C17 | 110.1° | 109.4° |
| C19 | C18 | H182 | 109.3° | 109.5° |
| C19 | C18 | H181 | 109.3° | 109.4° |
| C18 | C19 | H192 | 110.0° | 109.5° |
| C18 | C19 | H191 | 110.0° | 109.5° |
| C18 | C17 | O16 | 107.0° | 109.5° |
| C18 | C17 | H171 | 110.1° | 109.5° |
| C18 | C17 | H172 | 110.1° | 109.5° |
| C17 | C18 | H182 | 109.3° | 109.5° |
| C17 | C18 | H181 | 109.3° | 109.5° |
| O1 | P2 | O4 | 107.3° | 109.5° |
| O1 | P2 | O3 | 112.0° | 109.5° |
| O1 | P2 | C5 | 107.9° | 109.5° |
| C17 | O16 | C15 | 120.2° | 117.0° |
| O16 | C17 | H171 | 110.1° | 109.5° |
| O16 | C17 | H172 | 110.1° | 109.5° |
| O4 | P2 | O3 | 108.7° | 109.5° |
| O4 | P2 | C5 | 110.3° | 109.4° |
| P2 | O4 | H2 | 109.5° | 114.0° |
| O16 | C15 | C23 | 123.3° | 120.8° |
| O16 | C15 | C14 | 117.6° | 120.8° |
| C15 | C23 | C11 | 119.4° | 119.0° |
| C23 | C15 | C14 | 119.1° | 118.4° |
| C15 | C23 | H231 | 120.3° | 120.5° |
| C23 | C11 | N10 | 120.9° | 119.6° |
| C23 | C11 | N12 | 121.4° | 120.7° |
| C11 | C23 | H231 | 120.3° | 120.5° |
| O3 | P2 | C5 | 110.7° | 109.5° |
| P2 | O3 | H1 | 109.5° | 114.0° |
| P2 | C5 | N10 | 106.5° | 109.5° |
| P2 | C5 | P6 | 107.8° | 109.5° |
| P2 | C5 | H051 | 108.7° | 109.5° |
| C11 | N10 | C5 | 119.6° | 120.0° |
| N10 | C11 | N12 | 117.7° | 119.7° |
| C11 | N10 | H101 | 106.9° | 120.0° |
| N10 | C5 | P6 | 111.5° | 109.5° |
| N10 | C5 | H051 | 113.6° | 109.4° |
| C5 | N10 | H101 | 106.9° | 120.0° |
| C15 | C14 | C13 | 121.1° | 119.2° |
| C15 | C14 | H141 | 119.4° | 120.4° |
| C11 | N12 | C13 | 118.2° | 121.8° |
| C5 | P6 | O9 | 105.8° | 109.5° |
| C5 | P6 | O8 | 108.5° | 109.5° |
| C5 | P6 | O7 | 111.4° | 109.5° |
| P6 | C5 | H051 | 108.5° | 109.5° |
| C14 | C13 | N12 | 120.7° | 121.0° |
| C14 | C13 | H131 | 119.6° | 119.5° |
| C13 | C14 | H141 | 119.4° | 120.4° |
| N12 | C13 | H131 | 119.6° | 119.5° |
| O9 | P6 | O8 | 110.3° | 109.4° |
| O9 | P6 | O7 | 109.8° | 109.5° |
| O8 | P6 | O7 | 110.8° | 109.5° |
| P6 | O8 | H4 | 109.5° | 114.0° |
| P6 | O7 | H3 | 109.5° | 114.0° |
| H171 | C17 | H172 | 109.5° | 109.4° |
| H182 | C18 | H181 | 109.5° | 109.5° |
| H192 | C19 | H191 | 109.4° | 109.5° |
| H202 | C20 | H201 | 109.5° | 109.4° |
| H212 | C21 | H211 | 109.5° | 109.5° |
| H223 | C22 | H221 | 109.5° | 109.5° |
| H223 | C22 | H222 | 109.4° | 109.5° |
| H221 | C22 | H222 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | C21 | C20 | H212 | 119.7° | 120.0° |
| C22 | C21 | C20 | H211 | 119.7° | 120.0° |
| C22 | C21 | C20 | C19 | 157.0° | 180.0° |
| C22 | C21 | C20 | H202 | 37.0° | 60.0° |
| C22 | C21 | C20 | H201 | 83.1° | 60.0° |
| C22 | C21 | H212 | H211 | 120.8° | 120.0° |
| C21 | C22 | H223 | H221 | 120.0° | 120.0° |
| C21 | C22 | H223 | H222 | 120.0° | 120.0° |
| C21 | C22 | H221 | H222 | 120.0° | 120.0° |
| C21 | C20 | C19 | H202 | 120.0° | 120.0° |
| C21 | C20 | C19 | H201 | 120.0° | 120.0° |
| C21 | C20 | C19 | C18 | 87.4° | 180.0° |
| C21 | C20 | C19 | H192 | 32.3° | 60.0° |
| C21 | C20 | C19 | H191 | 152.9° | 60.0° |
| C21 | C20 | H202 | H201 | 120.0° | 120.0° |
| C20 | C21 | H212 | H211 | 120.9° | 120.0° |
| C20 | C21 | C22 | H223 | 180.0° | 180.0° |
| C20 | C21 | C22 | H221 | 60.0° | 59.9° |
| C20 | C21 | C22 | H222 | 60.0° | 60.0° |
| C20 | C19 | C18 | H192 | 119.7° | 119.9° |
| C20 | C19 | C18 | H191 | 119.7° | 120.0° |
| C20 | C19 | C18 | C17 | 170.5° | 180.0° |
| C20 | C19 | C18 | H182 | 50.4° | 60.0° |
| C20 | C19 | C18 | H181 | 69.4° | 60.0° |
| C20 | C19 | H192 | H191 | 120.9° | 120.0° |
| C19 | C20 | H202 | H201 | 120.0° | 120.0° |
| C19 | C20 | C21 | H212 | 83.3° | 60.0° |
| C19 | C20 | C21 | H211 | 37.3° | 60.0° |
| C19 | C18 | C17 | H182 | 120.1° | 120.0° |
| C19 | C18 | C17 | H181 | 120.1° | 119.9° |
| C19 | C18 | C17 | O16 | 176.7° | 180.0° |
| C19 | C18 | C17 | H171 | 63.7° | 60.0° |
| C19 | C18 | C17 | H172 | 57.1° | 60.0° |
| C19 | C18 | H182 | H181 | 119.7° | 120.0° |
| C18 | C19 | H192 | H191 | 120.9° | 120.1° |
| C18 | C19 | C20 | H202 | 152.6° | 60.0° |
| C18 | C19 | C20 | H201 | 32.6° | 60.0° |
| C18 | C17 | O16 | H171 | 119.6° | 120.0° |
| C18 | C17 | O16 | H172 | 119.6° | 120.0° |
| C18 | C17 | O16 | C15 | 176.4° | 180.0° |
| C18 | C17 | H171 | H172 | 121.2° | 120.0° |
| C17 | C18 | H182 | H181 | 119.7° | 120.1° |
| C17 | C18 | C19 | H192 | 69.8° | 60.1° |
| C17 | C18 | C19 | H191 | 50.8° | 60.0° |
| O1 | P2 | O4 | O3 | 121.2° | 120.1° |
| O1 | P2 | O4 | C5 | 117.2° | 120.0° |
| O1 | P2 | O3 | C5 | 120.4° | 120.0° |
| O1 | P2 | C5 | N10 | 63.4° | 60.0° |
| O1 | P2 | C5 | P6 | 176.9° | 60.0° |
| O1 | P2 | O3 | H1 | 0.0° | 179.9° |
| O1 | P2 | O4 | H2 | 0.0° | 60.0° |
| O1 | P2 | C5 | H051 | 59.5° | 180.0° |
| C17 | O16 | C15 | C23 | 6.5° | 179.7° |
| C17 | O16 | C15 | C14 | 173.5° | 0.0° |
| O16 | C17 | H171 | H172 | 121.1° | 120.0° |
| O16 | C17 | C18 | H182 | 56.6° | 60.0° |
| O16 | C17 | C18 | H181 | 63.2° | 60.1° |
| O4 | P2 | O3 | C5 | 121.3° | 120.0° |
| O4 | P2 | C5 | N10 | 53.5° | 180.0° |
| O4 | P2 | C5 | P6 | 66.3° | 60.0° |
| O4 | P2 | O3 | H1 | 118.3° | 60.0° |
| O4 | P2 | C5 | H051 | 176.3° | 60.0° |
| O16 | C15 | C23 | C14 | 180.0° | 179.8° |
| O16 | C15 | C23 | C11 | 180.0° | 179.7° |
| O16 | C15 | C14 | C13 | 179.3° | 180.0° |
| O16 | C15 | C14 | H141 | 0.7° | 0.0° |
| C15 | O16 | C17 | H171 | 64.0° | 60.0° |
| C15 | O16 | C17 | H172 | 56.8° | 60.0° |
| O16 | C15 | C23 | H231 | 0.0° | 0.3° |
| C15 | C23 | C11 | H231 | 180.0° | 179.4° |
| C15 | C23 | C11 | N10 | 179.5° | 179.8° |
| C15 | C23 | C11 | N12 | 1.0° | 0.6° |
| C23 | C15 | C14 | C13 | 0.7° | 0.2° |
| C23 | C15 | C14 | H141 | 179.3° | 179.8° |
| C23 | C11 | N10 | N12 | 179.5° | 179.6° |
| C23 | C11 | N10 | C5 | 152.7° | 0.3° |
| C11 | C23 | C15 | C14 | 0.0° | 0.5° |
| C23 | C11 | N12 | C13 | 1.3° | 0.3° |
| C23 | C11 | N10 | H101 | 85.9° | 179.7° |
| O3 | P2 | C5 | N10 | 173.8° | 60.0° |
| O3 | P2 | C5 | P6 | 54.0° | 180.0° |
| O3 | P2 | O4 | H2 | 121.2° | 60.0° |
| O3 | P2 | C5 | H051 | 63.4° | 60.0° |
| P2 | C5 | N10 | C11 | 166.0° | 165.0° |
| P2 | C5 | N10 | P6 | 117.4° | 120.0° |
| P2 | C5 | N10 | H051 | 119.7° | 120.0° |
| P2 | C5 | P6 | H051 | 117.5° | 120.0° |
| P2 | C5 | P6 | O9 | 60.5° | 180.0° |
| P2 | C5 | P6 | O8 | 178.9° | 60.0° |
| P2 | C5 | P6 | O7 | 58.8° | 60.0° |
| C5 | P2 | O3 | H1 | 120.5° | 59.9° |
| C5 | P2 | O4 | H2 | 117.3° | 180.0° |
| P2 | C5 | N10 | H101 | 44.6° | 15.0° |
| C11 | N10 | C5 | H101 | 121.4° | 180.0° |
| C11 | N10 | C5 | P6 | 76.6° | 75.0° |
| N10 | C11 | N12 | C13 | 179.1° | 180.0° |
| C11 | N10 | C5 | H051 | 46.4° | 45.0° |
| N10 | C11 | C23 | H231 | 0.5° | 0.3° |
| C5 | N10 | C11 | N12 | 27.8° | 180.0° |
| N10 | C5 | P6 | H051 | 125.9° | 120.0° |
| N10 | C5 | P6 | O9 | 56.1° | 59.9° |
| N10 | C5 | P6 | O8 | 62.3° | 60.0° |
| N10 | C5 | P6 | O7 | 175.4° | 180.0° |
| C15 | C14 | C13 | H141 | 180.0° | 180.0° |
| C15 | C14 | C13 | N12 | 0.4° | 0.1° |
| C15 | C14 | C13 | H131 | 179.6° | 180.0° |
| C14 | C15 | C23 | H231 | 180.0° | 179.9° |
| C11 | N12 | C13 | C14 | 0.7° | 0.0° |
| N12 | C11 | N10 | H101 | 93.7° | 0.1° |
| C11 | N12 | C13 | H131 | 179.3° | 180.0° |
| N12 | C11 | C23 | H231 | 179.0° | 180.0° |
| C5 | P6 | O9 | O8 | 117.2° | 120.0° |
| C5 | P6 | O9 | O7 | 120.4° | 120.0° |
| C5 | P6 | O8 | O7 | 122.6° | 120.0° |
| C5 | P6 | O7 | H3 | 117.0° | 60.0° |
| C5 | P6 | O8 | H4 | 115.6° | 179.9° |
| P6 | C5 | N10 | H101 | 162.0° | 105.0° |
| C14 | C13 | N12 | H131 | 180.0° | 180.0° |
| N12 | C13 | C14 | H141 | 179.6° | 180.0° |
| O9 | P6 | O8 | O7 | 121.8° | 120.0° |
| O9 | P6 | C5 | H051 | 178.0° | 60.0° |
| O9 | P6 | O7 | H3 | 0.0° | 180.0° |
| O9 | P6 | O8 | H4 | 0.0° | 60.0° |
| O8 | P6 | C5 | H051 | 63.6° | 180.0° |
| O8 | P6 | O7 | H3 | 122.1° | 60.0° |
| O7 | P6 | C5 | H051 | 58.7° | 60.0° |
| O7 | P6 | O8 | H4 | 121.8° | 60.0° |
| H051 | C5 | N10 | H101 | 75.0° | 135.0° |
| H131 | C13 | C14 | H141 | 0.4° | 0.0° |
| H171 | C17 | C18 | H182 | 176.2° | 180.0° |
| H171 | C17 | C18 | H181 | 56.4° | 59.9° |
| H172 | C17 | C18 | H182 | 63.0° | 60.0° |
| H172 | C17 | C18 | H181 | 177.2° | 179.9° |
| H182 | C18 | C19 | H192 | 170.1° | 180.0° |
| H182 | C18 | C19 | H191 | 69.3° | 59.9° |
| H181 | C18 | C19 | H192 | 50.3° | 59.9° |
| H181 | C18 | C19 | H191 | 170.9° | 180.0° |
| H192 | C19 | C20 | H202 | 87.7° | 180.0° |
| H192 | C19 | C20 | H201 | 152.3° | 60.0° |
| H191 | C19 | C20 | H202 | 32.9° | 60.0° |
| H191 | C19 | C20 | H201 | 87.1° | 180.0° |
| H202 | C20 | C21 | H212 | 156.7° | 179.9° |
| H202 | C20 | C21 | H211 | 82.7° | 60.0° |
| H201 | C20 | C21 | H212 | 36.6° | 60.0° |
| H201 | C20 | C21 | H211 | 157.2° | 180.0° |
| H212 | C21 | C22 | H223 | 60.3° | 60.0° |
| H212 | C21 | C22 | H221 | 59.7° | 179.9° |
| H212 | C21 | C22 | H222 | 179.7° | 60.0° |
| H211 | C21 | C22 | H223 | 60.3° | 60.0° |
| H211 | C21 | C22 | H221 | 179.7° | 60.0° |
| H211 | C21 | C22 | H222 | 59.7° | 180.0° |
| H223 | C22 | H221 | H222 | 120.0° | 120.0° |
