2KQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N24 | C25 | doub | 1.32Å | 1.36Å | Aromatic |
| N24 | C22 | sing | 1.33Å | 1.35Å | Aromatic |
| C25 | N26 | sing | 1.32Å | 1.34Å | Aromatic |
| N23 | C22 | sing | 1.38Å | 1.46Å | |
| C22 | C21 | doub | 1.41Å | 1.41Å | Aromatic |
| N26 | C27 | doub | 1.33Å | 1.36Å | Aromatic |
| C21 | C27 | sing | 1.41Å | 1.39Å | Aromatic |
| C21 | N20 | sing | 1.35Å | 1.36Å | Aromatic |
| O11 | P10 | doub | 1.48Å | 1.50Å | |
| C27 | N18 | sing | 1.37Å | 1.36Å | Aromatic |
| O16 | C17 | sing | 1.44Å | 1.43Å | |
| O16 | C15 | sing | 1.44Å | 1.49Å | |
| N20 | C19 | doub | 1.30Å | 1.35Å | Aromatic |
| C41 | N40 | sing | 1.47Å | 1.43Å | |
| C41 | C42 | sing | 1.53Å | 1.52Å | |
| N18 | C19 | sing | 1.36Å | 1.35Å | Aromatic |
| N18 | C17 | sing | 1.47Å | 1.42Å | |
| O44 | C43 | doub | 1.21Å | 1.23Å | |
| C46 | N45 | sing | 1.46Å | 1.43Å | |
| C46 | C47 | sing | 1.53Å | 1.51Å | |
| C17 | C28 | sing | 1.54Å | 1.47Å | |
| N40 | C38 | sing | 1.35Å | 1.46Å | |
| C43 | N45 | sing | 1.35Å | 1.44Å | |
| C43 | C42 | sing | 1.51Å | 1.55Å | |
| P10 | O13 | sing | 1.61Å | 1.61Å | |
| P10 | O09 | sing | 1.61Å | 1.61Å | |
| P10 | O12 | sing | 1.61Å | 1.51Å | |
| C15 | C14 | sing | 1.53Å | 1.47Å | |
| C15 | C30 | sing | 1.54Å | 1.50Å | |
| O33 | P32 | doub | 1.48Å | 1.54Å | |
| C14 | O13 | sing | 1.43Å | 1.44Å | |
| S48 | C47 | sing | 1.81Å | 1.79Å | |
| S48 | C49 | sing | 1.81Å | 1.78Å | |
| O09 | P06 | sing | 1.61Å | 1.59Å | |
| C38 | O39 | doub | 1.21Å | 1.23Å | |
| C38 | C36 | sing | 1.51Å | 1.54Å | |
| O37 | C36 | sing | 1.43Å | 1.37Å | |
| C50 | C49 | sing | 1.53Å | 1.44Å | |
| C36 | C02 | sing | 1.53Å | 1.56Å | |
| C49 | C52 | sing | 1.53Å | 1.56Å | |
| C49 | O51 | sing | 1.43Å | 1.41Å | |
| C28 | C30 | sing | 1.54Å | 1.47Å | |
| C28 | O29 | sing | 1.43Å | 1.43Å | |
| C30 | O31 | sing | 1.43Å | 1.44Å | |
| C52 | C53 | sing | 1.51Å | 1.50Å | |
| P32 | O31 | sing | 1.61Å | 1.64Å | |
| P32 | O34 | sing | 1.61Å | 1.52Å | |
| P32 | O35 | sing | 1.61Å | 1.51Å | |
| P06 | O07 | doub | 1.48Å | 1.52Å | |
| P06 | O05 | sing | 1.61Å | 1.59Å | |
| P06 | O08 | sing | 1.61Å | 1.52Å | |
| O05 | C04 | sing | 1.43Å | 1.41Å | |
| C02 | C04 | sing | 1.53Å | 1.53Å | |
| C02 | C01 | sing | 1.53Å | 1.54Å | |
| C02 | C03 | sing | 1.53Å | 1.61Å | |
| C53 | O55 | doub | 1.21Å | 1.26Å | |
| C53 | O54 | sing | 1.34Å | 1.27Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H4 | sing | 1.09Å | 1.10Å | |
| C03 | H5 | sing | 1.09Å | 1.10Å | |
| C03 | H6 | sing | 1.09Å | 1.10Å | |
| C04 | H7 | sing | 1.09Å | 1.10Å | |
| C04 | H8 | sing | 1.09Å | 1.10Å | |
| O08 | H9 | sing | 0.97Å | 0.95Å | |
| O12 | H10 | sing | 0.97Å | 0.95Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| N23 | H16 | sing | 0.97Å | 1.00Å | |
| N23 | H17 | sing | 0.97Å | 1.00Å | |
| C25 | H18 | sing | 1.08Å | 1.08Å | |
| C28 | H19 | sing | 1.09Å | 1.10Å | |
| O29 | H20 | sing | 0.97Å | 0.95Å | |
| C30 | H21 | sing | 1.09Å | 1.10Å | |
| O34 | H22 | sing | 0.97Å | 0.95Å | |
| O35 | H23 | sing | 0.97Å | 0.95Å | |
| C36 | H24 | sing | 1.09Å | 1.10Å | |
| O37 | H25 | sing | 0.97Å | 0.95Å | |
| N40 | H26 | sing | 0.97Å | 1.00Å | |
| C41 | H27 | sing | 1.09Å | 1.10Å | |
| C41 | H28 | sing | 1.09Å | 1.10Å | |
| C42 | H29 | sing | 1.09Å | 1.10Å | |
| C42 | H30 | sing | 1.09Å | 1.10Å | |
| N45 | H31 | sing | 0.97Å | 1.00Å | |
| C46 | H32 | sing | 1.09Å | 1.10Å | |
| C46 | H33 | sing | 1.09Å | 1.10Å | |
| C47 | H34 | sing | 1.09Å | 1.10Å | |
| C47 | H35 | sing | 1.09Å | 1.10Å | |
| C50 | H36 | sing | 1.09Å | 1.10Å | |
| C50 | H37 | sing | 1.09Å | 1.10Å | |
| C50 | H38 | sing | 1.09Å | 1.10Å | |
| O51 | H39 | sing | 0.97Å | 0.95Å | |
| C52 | H40 | sing | 1.09Å | 1.10Å | |
| C52 | H41 | sing | 1.09Å | 1.10Å | |
| O54 | H42 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C25 | N24 | C22 | 120.6° | 121.2° |
| N24 | C25 | N26 | 122.2° | 122.5° |
| N24 | C25 | H18 | 118.9° | 118.8° |
| N24 | C22 | N23 | 120.3° | 120.8° |
| N24 | C22 | C21 | 118.8° | 118.5° |
| C25 | N26 | C27 | 119.2° | 120.6° |
| N26 | C25 | H18 | 118.9° | 118.7° |
| N23 | C22 | C21 | 120.9° | 120.7° |
| C22 | N23 | H16 | 109.5° | 120.0° |
| C22 | N23 | H17 | 109.5° | 120.0° |
| C22 | C21 | C27 | 118.9° | 118.1° |
| C22 | C21 | N20 | 134.6° | 134.7° |
| N26 | C27 | C21 | 120.3° | 119.1° |
| N26 | C27 | N18 | 131.6° | 135.0° |
| C27 | C21 | N20 | 106.5° | 107.1° |
| C21 | C27 | N18 | 108.1° | 106.0° |
| C21 | N20 | C19 | 108.6° | 109.5° |
| O11 | P10 | O13 | 109.6° | 109.5° |
| O11 | P10 | O09 | 109.8° | 109.5° |
| O11 | P10 | O12 | 108.2° | 109.5° |
| C27 | N18 | C19 | 107.6° | 107.5° |
| C27 | N18 | C17 | 124.8° | 126.3° |
| C17 | O16 | C15 | 107.9° | 105.3° |
| O16 | C17 | N18 | 107.8° | 110.4° |
| O16 | C17 | C28 | 107.1° | 104.8° |
| O16 | C17 | H14 | 109.4° | 110.4° |
| O16 | C15 | C14 | 111.3° | 110.4° |
| O16 | C15 | C30 | 105.4° | 104.8° |
| O16 | C15 | H13 | 109.3° | 110.5° |
| N20 | C19 | N18 | 109.2° | 110.0° |
| N20 | C19 | H15 | 125.4° | 125.0° |
| N40 | C41 | C42 | 110.9° | 109.5° |
| C41 | N40 | C38 | 116.9° | 120.0° |
| C41 | N40 | H26 | 121.5° | 120.0° |
| N40 | C41 | H27 | 109.1° | 109.4° |
| N40 | C41 | H28 | 109.1° | 109.5° |
| C41 | C42 | C43 | 114.0° | 109.5° |
| C42 | C41 | H27 | 109.1° | 109.5° |
| C42 | C41 | H28 | 109.1° | 109.5° |
| C41 | C42 | H29 | 108.3° | 109.5° |
| C41 | C42 | H30 | 108.3° | 109.5° |
| C19 | N18 | C17 | 127.5° | 126.3° |
| N18 | C19 | H15 | 125.4° | 125.0° |
| N18 | C17 | C28 | 113.9° | 110.4° |
| N18 | C17 | H14 | 109.6° | 110.5° |
| O44 | C43 | N45 | 120.5° | 120.0° |
| O44 | C43 | C42 | 121.5° | 120.0° |
| N45 | C46 | C47 | 110.2° | 109.5° |
| C46 | N45 | C43 | 117.0° | 120.0° |
| C46 | N45 | H31 | 121.5° | 120.0° |
| N45 | C46 | H32 | 109.3° | 109.5° |
| N45 | C46 | H33 | 109.3° | 109.5° |
| C46 | C47 | S48 | 111.7° | 109.5° |
| C47 | C46 | H32 | 109.3° | 109.5° |
| C47 | C46 | H33 | 109.3° | 109.5° |
| C46 | C47 | H34 | 108.9° | 109.5° |
| C46 | C47 | H35 | 108.9° | 109.5° |
| C17 | C28 | C30 | 104.4° | 104.1° |
| C17 | C28 | O29 | 111.6° | 110.6° |
| C28 | C17 | H14 | 108.9° | 110.3° |
| C17 | C28 | H19 | 110.3° | 110.6° |
| N40 | C38 | O39 | 119.1° | 120.0° |
| N40 | C38 | C36 | 118.2° | 120.0° |
| C38 | N40 | H26 | 121.6° | 120.0° |
| N45 | C43 | C42 | 118.0° | 120.0° |
| C43 | N45 | H31 | 121.5° | 120.0° |
| C43 | C42 | H29 | 108.4° | 109.5° |
| C43 | C42 | H30 | 108.3° | 109.4° |
| O13 | P10 | O09 | 110.2° | 109.5° |
| O13 | P10 | O12 | 109.6° | 109.5° |
| P10 | O13 | C14 | 119.7° | 123.0° |
| O09 | P10 | O12 | 109.3° | 109.4° |
| P10 | O09 | P06 | 127.9° | 134.0° |
| P10 | O12 | H10 | 109.5° | 114.0° |
| C14 | C15 | C30 | 112.2° | 110.4° |
| C15 | C14 | O13 | 110.5° | 109.5° |
| C15 | C14 | H11 | 109.2° | 109.5° |
| C15 | C14 | H12 | 109.2° | 109.5° |
| C14 | C15 | H13 | 109.5° | 110.3° |
| C15 | C30 | C28 | 104.8° | 104.1° |
| C15 | C30 | O31 | 110.1° | 110.5° |
| C30 | C15 | H13 | 109.1° | 110.3° |
| C15 | C30 | H21 | 110.4° | 110.5° |
| O33 | P32 | O31 | 111.1° | 109.4° |
| O33 | P32 | O34 | 109.6° | 109.5° |
| O33 | P32 | O35 | 108.9° | 109.5° |
| O13 | C14 | H11 | 109.2° | 109.5° |
| O13 | C14 | H12 | 109.2° | 109.5° |
| C47 | S48 | C49 | 109.2° | 103.0° |
| S48 | C47 | H34 | 108.9° | 109.5° |
| S48 | C47 | H35 | 108.9° | 109.4° |
| S48 | C49 | C50 | 105.6° | 109.4° |
| S48 | C49 | C52 | 111.1° | 109.5° |
| S48 | C49 | O51 | 111.2° | 109.5° |
| O09 | P06 | O07 | 109.4° | 109.5° |
| O09 | P06 | O05 | 108.1° | 109.5° |
| O09 | P06 | O08 | 111.4° | 109.5° |
| O39 | C38 | C36 | 122.7° | 120.0° |
| C38 | C36 | O37 | 107.8° | 109.4° |
| C38 | C36 | C02 | 115.3° | 109.5° |
| C38 | C36 | H24 | 107.7° | 109.5° |
| O37 | C36 | C02 | 108.5° | 109.5° |
| O37 | C36 | H24 | 110.0° | 109.5° |
| C36 | O37 | H25 | 109.5° | 114.0° |
| C50 | C49 | C52 | 106.4° | 109.5° |
| C50 | C49 | O51 | 107.5° | 109.5° |
| C49 | C50 | H36 | 109.5° | 109.5° |
| C49 | C50 | H37 | 109.5° | 109.4° |
| C49 | C50 | H38 | 109.5° | 109.5° |
| C36 | C02 | C04 | 105.8° | 109.5° |
| C36 | C02 | C01 | 108.9° | 109.5° |
| C36 | C02 | C03 | 113.0° | 109.5° |
| C02 | C36 | H24 | 107.4° | 109.5° |
| C52 | C49 | O51 | 114.5° | 109.5° |
| C49 | C52 | C53 | 118.9° | 109.5° |
| C49 | C52 | H40 | 107.1° | 109.5° |
| C49 | C52 | H41 | 107.1° | 109.4° |
| C49 | O51 | H39 | 109.5° | 114.0° |
| C30 | C28 | O29 | 109.0° | 110.5° |
| C28 | C30 | O31 | 109.5° | 110.5° |
| C30 | C28 | H19 | 110.3° | 110.5° |
| C28 | C30 | H21 | 110.7° | 110.5° |
| O29 | C28 | H19 | 111.0° | 110.5° |
| C28 | O29 | H20 | 109.5° | 113.9° |
| C30 | O31 | P32 | 120.2° | 123.0° |
| O31 | C30 | H21 | 111.1° | 110.6° |
| C52 | C53 | O55 | 118.2° | 120.0° |
| C52 | C53 | O54 | 121.3° | 120.0° |
| C53 | C52 | H40 | 107.1° | 109.5° |
| C53 | C52 | H41 | 107.1° | 109.5° |
| O31 | P32 | O34 | 110.1° | 109.5° |
| O31 | P32 | O35 | 108.2° | 109.5° |
| O34 | P32 | O35 | 108.8° | 109.5° |
| P32 | O34 | H22 | 109.5° | 114.0° |
| P32 | O35 | H23 | 109.5° | 113.9° |
| O07 | P06 | O05 | 108.5° | 109.5° |
| O07 | P06 | O08 | 108.6° | 109.5° |
| O05 | P06 | O08 | 110.8° | 109.5° |
| P06 | O05 | C04 | 120.5° | 123.0° |
| P06 | O08 | H9 | 109.5° | 114.1° |
| O05 | C04 | C02 | 108.2° | 109.5° |
| O05 | C04 | H7 | 109.8° | 109.5° |
| O05 | C04 | H8 | 109.8° | 109.5° |
| C04 | C02 | C01 | 108.1° | 109.5° |
| C04 | C02 | C03 | 111.0° | 109.4° |
| C02 | C04 | H7 | 109.8° | 109.4° |
| C02 | C04 | H8 | 109.8° | 109.4° |
| C01 | C02 | C03 | 109.9° | 109.4° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.4° |
| C02 | C03 | H4 | 109.5° | 109.5° |
| C02 | C03 | H5 | 109.5° | 109.5° |
| C02 | C03 | H6 | 109.4° | 109.5° |
| O55 | C53 | O54 | 120.5° | 120.0° |
| C53 | O54 | H42 | 109.5° | 117.1° |
| H1 | C01 | H2 | 109.4° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H4 | C03 | H5 | 109.4° | 109.4° |
| H4 | C03 | H6 | 109.5° | 109.5° |
| H5 | C03 | H6 | 109.5° | 109.5° |
| H7 | C04 | H8 | 109.4° | 109.5° |
| H11 | C14 | H12 | 109.5° | 109.4° |
| H16 | N23 | H17 | 109.5° | 120.0° |
| H27 | C41 | H28 | 109.5° | 109.5° |
| H29 | C42 | H30 | 109.4° | 109.5° |
| H32 | C46 | H33 | 109.5° | 109.4° |
| H34 | C47 | H35 | 109.5° | 109.5° |
| H36 | C50 | H37 | 109.5° | 109.5° |
| H36 | C50 | H38 | 109.5° | 109.5° |
| H37 | C50 | H38 | 109.5° | 109.4° |
| H40 | C52 | H41 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N24 | C25 | N26 | H18 | 180.0° | 180.0° |
| C25 | N24 | C22 | N23 | 179.3° | 180.0° |
| C25 | N24 | C22 | C21 | 0.5° | 0.1° |
| N24 | C25 | N26 | C27 | 0.9° | 0.0° |
| C22 | N24 | C25 | N26 | 1.0° | 0.1° |
| N24 | C22 | N23 | C21 | 179.8° | 179.9° |
| N24 | C22 | C21 | C27 | 0.1° | 0.1° |
| N24 | C22 | C21 | N20 | 179.9° | 179.6° |
| N24 | C22 | N23 | H16 | 0.0° | 179.9° |
| N24 | C22 | N23 | H17 | 120.0° | 0.1° |
| C22 | N24 | C25 | H18 | 178.9° | 180.0° |
| C25 | N26 | C27 | C21 | 0.3° | 0.1° |
| C25 | N26 | C27 | N18 | 179.8° | 180.0° |
| N23 | C22 | C21 | C27 | 179.8° | 180.0° |
| N23 | C22 | C21 | N20 | 0.3° | 0.4° |
| C22 | N23 | H16 | H17 | 120.0° | 180.0° |
| C22 | C21 | C27 | N26 | 0.2° | 0.0° |
| C22 | C21 | C27 | N20 | 179.9° | 179.7° |
| C22 | C21 | C27 | N18 | 179.7° | 180.0° |
| C22 | C21 | N20 | C19 | 179.9° | 179.8° |
| C21 | C22 | N23 | H16 | 179.8° | 0.0° |
| C21 | C22 | N23 | H17 | 59.8° | 180.0° |
| N26 | C27 | C21 | N18 | 179.9° | 179.9° |
| N26 | C27 | C21 | N20 | 179.9° | 179.7° |
| N26 | C27 | N18 | C19 | 179.8° | 179.7° |
| N26 | C27 | N18 | C17 | 1.0° | 0.0° |
| C27 | N26 | C25 | H18 | 179.0° | 179.9° |
| C27 | C21 | N20 | C19 | 0.0° | 0.2° |
| C21 | C27 | N18 | C19 | 0.3° | 0.4° |
| C21 | C27 | N18 | C17 | 179.1° | 179.9° |
| N20 | C21 | C27 | N18 | 0.2° | 0.3° |
| C21 | N20 | C19 | N18 | 0.2° | 0.1° |
| C21 | N20 | C19 | H15 | 179.8° | 180.0° |
| O11 | P10 | O13 | O09 | 121.0° | 120.0° |
| O11 | P10 | O13 | O12 | 118.7° | 120.0° |
| O11 | P10 | O09 | O12 | 118.6° | 120.0° |
| O11 | P10 | O13 | C14 | 64.2° | 55.0° |
| O11 | P10 | O09 | P06 | 166.1° | 45.0° |
| O11 | P10 | O12 | H10 | 0.0° | 180.0° |
| C27 | N18 | C17 | O16 | 99.4° | 156.8° |
| C27 | N18 | C19 | N20 | 0.3° | 0.3° |
| C27 | N18 | C19 | C17 | 178.8° | 179.7° |
| C27 | N18 | C17 | C28 | 141.8° | 87.9° |
| C27 | N18 | C17 | H14 | 19.6° | 34.4° |
| C27 | N18 | C19 | H15 | 179.7° | 179.8° |
| O16 | C17 | N18 | C19 | 79.1° | 23.5° |
| O16 | C17 | N18 | C28 | 118.7° | 115.3° |
| O16 | C17 | N18 | H14 | 119.0° | 122.4° |
| O16 | C17 | C28 | H14 | 118.2° | 118.8° |
| C17 | O16 | C15 | C14 | 116.4° | 159.4° |
| C17 | O16 | C15 | C30 | 5.4° | 40.5° |
| O16 | C17 | C28 | C30 | 29.3° | 24.0° |
| O16 | C17 | C28 | O29 | 146.9° | 142.6° |
| C17 | O16 | C15 | H13 | 122.6° | 78.3° |
| O16 | C17 | C28 | H19 | 89.2° | 94.7° |
| C15 | O16 | C17 | N18 | 137.7° | 159.3° |
| C15 | O16 | C17 | C28 | 14.7° | 40.5° |
| O16 | C15 | C14 | C30 | 117.8° | 115.4° |
| O16 | C15 | C14 | H13 | 120.9° | 122.4° |
| O16 | C15 | C30 | H13 | 117.2° | 118.9° |
| O16 | C15 | C14 | O13 | 47.9° | 69.6° |
| O16 | C15 | C30 | C28 | 23.3° | 24.0° |
| O16 | C15 | C30 | O31 | 94.4° | 142.6° |
| O16 | C15 | C14 | H11 | 72.2° | 50.4° |
| O16 | C15 | C14 | H12 | 168.0° | 170.4° |
| C15 | O16 | C17 | H14 | 103.2° | 78.3° |
| O16 | C15 | C30 | H21 | 142.5° | 94.7° |
| N20 | C19 | N18 | H15 | 180.0° | 179.9° |
| N20 | C19 | N18 | C17 | 179.1° | 180.0° |
| N40 | C41 | C42 | H27 | 120.2° | 119.9° |
| N40 | C41 | C42 | H28 | 120.2° | 120.0° |
| C41 | N40 | C38 | H26 | 180.0° | 179.9° |
| N40 | C41 | C42 | C43 | 178.9° | 179.9° |
| C41 | N40 | C38 | O39 | 0.4° | 4.5° |
| C41 | N40 | C38 | C36 | 178.2° | 175.5° |
| N40 | C41 | H27 | H28 | 119.4° | 120.0° |
| N40 | C41 | C42 | H29 | 60.4° | 60.0° |
| N40 | C41 | C42 | H30 | 58.2° | 60.0° |
| C41 | C42 | C43 | O44 | 51.5° | 0.1° |
| C42 | C41 | N40 | C38 | 93.8° | 180.0° |
| C41 | C42 | C43 | N45 | 127.3° | 180.0° |
| C41 | C42 | C43 | H29 | 120.7° | 120.0° |
| C41 | C42 | C43 | H30 | 120.7° | 120.0° |
| C42 | C41 | N40 | H26 | 86.2° | 0.0° |
| C42 | C41 | H27 | H28 | 119.3° | 120.0° |
| C41 | C42 | H29 | H30 | 117.9° | 120.0° |
| C19 | N18 | C17 | C28 | 39.6° | 91.8° |
| C19 | N18 | C17 | H14 | 161.8° | 145.9° |
| N18 | C17 | C28 | H14 | 122.6° | 122.4° |
| N18 | C17 | C28 | C30 | 148.5° | 142.8° |
| N18 | C17 | C28 | O29 | 93.9° | 98.5° |
| C17 | N18 | C19 | H15 | 0.9° | 0.1° |
| N18 | C17 | C28 | H19 | 29.9° | 24.2° |
| O44 | C43 | N45 | C46 | 1.0° | 0.0° |
| O44 | C43 | N45 | C42 | 178.8° | 180.0° |
| O44 | C43 | C42 | H29 | 69.1° | 120.0° |
| O44 | C43 | C42 | H30 | 172.2° | 120.0° |
| O44 | C43 | N45 | H31 | 179.0° | 180.0° |
| N45 | C46 | C47 | H32 | 120.1° | 120.0° |
| N45 | C46 | C47 | H33 | 120.1° | 120.0° |
| C46 | N45 | C43 | H31 | 180.0° | 180.0° |
| C46 | N45 | C43 | C42 | 179.8° | 180.0° |
| N45 | C46 | C47 | S48 | 167.6° | 180.0° |
| N45 | C46 | H32 | H33 | 119.7° | 120.0° |
| N45 | C46 | C47 | H34 | 72.0° | 60.0° |
| N45 | C46 | C47 | H35 | 47.3° | 60.0° |
| C47 | C46 | N45 | C43 | 126.5° | 180.0° |
| C46 | C47 | S48 | H34 | 120.4° | 120.0° |
| C46 | C47 | S48 | H35 | 120.3° | 120.0° |
| C46 | C47 | S48 | C49 | 171.0° | 180.0° |
| C47 | C46 | N45 | H31 | 53.5° | 0.0° |
| C47 | C46 | H32 | H33 | 119.7° | 120.0° |
| C46 | C47 | H34 | H35 | 119.0° | 120.0° |
| C17 | C28 | C30 | C15 | 32.1° | 0.0° |
| C17 | C28 | C30 | O29 | 119.4° | 118.7° |
| C17 | C28 | C30 | H19 | 118.5° | 118.7° |
| C17 | C28 | O29 | H19 | 123.4° | 122.7° |
| C17 | C28 | C30 | O31 | 86.0° | 118.6° |
| C17 | C28 | O29 | H20 | 180.0° | 61.4° |
| C17 | C28 | C30 | H21 | 151.1° | 118.6° |
| N40 | C38 | O39 | C36 | 177.7° | 180.0° |
| N40 | C38 | C36 | O37 | 128.6° | 170.9° |
| N40 | C38 | C36 | C02 | 110.0° | 69.1° |
| N40 | C38 | C36 | H24 | 9.8° | 50.9° |
| C38 | N40 | C41 | H27 | 146.0° | 60.1° |
| C38 | N40 | C41 | H28 | 26.4° | 60.0° |
| N45 | C43 | C42 | H29 | 112.0° | 60.0° |
| N45 | C43 | C42 | H30 | 6.6° | 60.0° |
| C43 | N45 | C46 | H32 | 113.4° | 60.0° |
| C43 | N45 | C46 | H33 | 6.4° | 60.0° |
| C43 | C42 | C41 | H27 | 58.7° | 60.0° |
| C43 | C42 | C41 | H28 | 60.9° | 60.0° |
| C43 | C42 | H29 | H30 | 118.0° | 120.0° |
| C42 | C43 | N45 | H31 | 0.2° | 0.0° |
| O13 | P10 | O09 | O12 | 120.5° | 120.0° |
| P10 | O13 | C14 | C15 | 164.8° | 180.0° |
| O13 | P10 | O09 | P06 | 73.0° | 165.0° |
| O13 | P10 | O12 | H10 | 119.5° | 60.0° |
| P10 | O13 | C14 | H11 | 44.6° | 60.0° |
| P10 | O13 | C14 | H12 | 75.1° | 60.0° |
| O09 | P10 | O13 | C14 | 174.8° | 175.0° |
| P10 | O09 | P06 | O07 | 152.1° | 45.0° |
| P10 | O09 | P06 | O05 | 89.9° | 165.0° |
| P10 | O09 | P06 | O08 | 32.0° | 75.0° |
| O09 | P10 | O12 | H10 | 119.6° | 60.0° |
| O12 | P10 | O13 | C14 | 54.5° | 65.0° |
| O12 | P10 | O09 | P06 | 47.5° | 75.0° |
| C14 | C15 | C30 | H13 | 121.5° | 122.2° |
| C15 | C14 | O13 | H11 | 120.1° | 120.0° |
| C15 | C14 | O13 | H12 | 120.1° | 120.0° |
| C14 | C15 | C30 | C28 | 98.0° | 142.8° |
| C14 | C15 | C30 | O31 | 144.3° | 98.5° |
| C15 | C14 | H11 | H12 | 119.6° | 120.0° |
| C14 | C15 | C30 | H21 | 21.2° | 24.2° |
| C30 | C15 | C14 | O13 | 69.9° | 175.0° |
| C15 | C30 | C28 | O31 | 118.1° | 118.6° |
| C15 | C30 | C28 | H21 | 119.0° | 118.6° |
| C15 | C30 | C28 | O29 | 151.5° | 118.7° |
| C15 | C30 | O31 | H21 | 122.6° | 122.6° |
| C15 | C30 | O31 | P32 | 59.6° | 120.0° |
| C30 | C15 | C14 | H11 | 169.9° | 64.9° |
| C30 | C15 | C14 | H12 | 50.2° | 55.0° |
| C15 | C30 | C28 | H19 | 86.4° | 118.7° |
| O33 | P32 | O31 | C30 | 65.9° | 55.1° |
| O33 | P32 | O31 | O34 | 121.7° | 120.0° |
| O33 | P32 | O31 | O35 | 119.5° | 120.0° |
| O33 | P32 | O34 | O35 | 119.0° | 120.0° |
| O33 | P32 | O34 | H22 | 0.0° | 60.0° |
| O33 | P32 | O35 | H23 | 0.0° | 180.0° |
| O13 | C14 | H11 | H12 | 119.5° | 120.0° |
| O13 | C14 | C15 | H13 | 168.8° | 52.7° |
| C47 | S48 | C49 | C50 | 108.9° | 65.0° |
| C47 | S48 | C49 | C52 | 136.2° | 175.0° |
| C47 | S48 | C49 | O51 | 7.4° | 55.0° |
| S48 | C47 | C46 | H32 | 47.6° | 60.0° |
| S48 | C47 | C46 | H33 | 72.2° | 60.0° |
| S48 | C47 | H34 | H35 | 118.9° | 120.0° |
| S48 | C49 | C50 | C52 | 118.1° | 120.0° |
| S48 | C49 | C50 | O51 | 118.8° | 120.0° |
| S48 | C49 | C52 | O51 | 127.0° | 120.0° |
| S48 | C49 | C52 | C53 | 140.3° | 58.9° |
| C49 | S48 | C47 | H34 | 68.6° | 60.0° |
| C49 | S48 | C47 | H35 | 50.7° | 60.0° |
| S48 | C49 | C50 | H36 | 180.0° | 62.8° |
| S48 | C49 | C50 | H37 | 60.0° | 177.2° |
| S48 | C49 | C50 | H38 | 60.0° | 57.3° |
| S48 | C49 | O51 | H39 | 180.0° | 60.0° |
| S48 | C49 | C52 | H40 | 98.3° | 61.1° |
| S48 | C49 | C52 | H41 | 19.0° | 179.0° |
| O09 | P06 | O07 | O05 | 117.7° | 120.0° |
| O09 | P06 | O07 | O08 | 121.8° | 120.0° |
| O09 | P06 | O05 | O08 | 122.4° | 120.0° |
| O09 | P06 | O05 | C04 | 84.9° | 175.0° |
| O09 | P06 | O08 | H9 | 120.5° | 60.0° |
| O39 | C38 | C36 | O37 | 49.2° | 9.1° |
| O39 | C38 | C36 | C02 | 72.3° | 110.9° |
| O39 | C38 | C36 | H24 | 167.9° | 129.0° |
| O39 | C38 | N40 | H26 | 179.6° | 175.6° |
| C38 | C36 | O37 | C02 | 125.5° | 120.0° |
| C38 | C36 | O37 | H24 | 117.2° | 120.0° |
| C38 | C36 | C02 | H24 | 120.0° | 120.0° |
| C38 | C36 | C02 | C04 | 177.8° | 53.7° |
| C38 | C36 | C02 | C01 | 61.9° | 66.3° |
| C38 | C36 | C02 | C03 | 60.6° | 173.7° |
| C38 | C36 | O37 | H25 | 18.7° | 60.0° |
| C36 | C38 | N40 | H26 | 1.8° | 4.4° |
| O37 | C36 | C02 | H24 | 119.0° | 120.0° |
| O37 | C36 | C02 | C04 | 56.8° | 66.2° |
| O37 | C36 | C02 | C01 | 59.2° | 173.7° |
| O37 | C36 | C02 | C03 | 178.4° | 53.8° |
| C50 | C49 | C52 | O51 | 118.6° | 120.0° |
| C50 | C49 | C52 | C53 | 105.3° | 61.0° |
| C49 | C50 | H36 | H37 | 120.0° | 119.9° |
| C49 | C50 | H36 | H38 | 120.0° | 120.1° |
| C49 | C50 | H37 | H38 | 120.0° | 120.0° |
| C50 | C49 | O51 | H39 | 64.9° | 180.0° |
| C50 | C49 | C52 | H40 | 16.1° | 179.0° |
| C50 | C49 | C52 | H41 | 133.4° | 59.0° |
| C36 | C02 | C04 | O05 | 62.7° | 180.0° |
| C36 | C02 | C04 | C01 | 116.5° | 120.1° |
| C36 | C02 | C04 | C03 | 122.9° | 120.0° |
| C36 | C02 | C01 | C03 | 124.3° | 120.0° |
| C36 | C02 | C01 | H1 | 180.0° | 174.6° |
| C36 | C02 | C01 | H2 | 60.0° | 54.6° |
| C36 | C02 | C01 | H3 | 60.0° | 65.3° |
| C36 | C02 | C03 | H4 | 180.0° | 56.1° |
| C36 | C02 | C03 | H5 | 60.0° | 63.8° |
| C36 | C02 | C03 | H6 | 60.0° | 176.2° |
| C36 | C02 | C04 | H7 | 57.1° | 60.0° |
| C36 | C02 | C04 | H8 | 177.5° | 59.9° |
| C02 | C36 | O37 | H25 | 106.8° | 60.0° |
| C49 | C52 | C53 | H40 | 121.3° | 120.0° |
| C49 | C52 | C53 | H41 | 121.3° | 120.0° |
| C49 | C52 | C53 | O55 | 177.5° | 7.3° |
| C49 | C52 | C53 | O54 | 2.2° | 172.6° |
| C52 | C49 | C50 | H36 | 61.9° | 57.2° |
| C52 | C49 | C50 | H37 | 178.1° | 62.8° |
| C52 | C49 | C50 | H38 | 58.1° | 177.3° |
| C52 | C49 | O51 | H39 | 53.0° | 60.0° |
| C49 | C52 | H40 | H41 | 115.7° | 120.0° |
| O51 | C49 | C52 | C53 | 13.3° | 178.9° |
| O51 | C49 | C50 | H36 | 61.2° | 177.3° |
| O51 | C49 | C50 | H37 | 58.8° | 57.3° |
| O51 | C49 | C50 | H38 | 178.8° | 62.7° |
| O51 | C49 | C52 | H40 | 134.6° | 58.9° |
| O51 | C49 | C52 | H41 | 108.1° | 61.0° |
| C30 | C28 | O29 | H19 | 121.7° | 122.6° |
| C28 | C30 | O31 | H21 | 122.6° | 122.7° |
| C28 | C30 | O31 | P32 | 174.4° | 125.3° |
| C28 | C30 | C15 | H13 | 140.5° | 94.9° |
| C30 | C28 | C17 | H14 | 88.9° | 94.8° |
| C30 | C28 | O29 | H20 | 65.2° | 176.1° |
| O29 | C28 | C30 | O31 | 33.4° | 0.1° |
| O29 | C28 | C17 | H14 | 28.7° | 23.8° |
| O29 | C28 | C30 | H21 | 89.5° | 122.7° |
| C30 | O31 | P32 | O34 | 172.5° | 175.0° |
| C30 | O31 | P32 | O35 | 53.6° | 64.9° |
| O31 | C30 | C15 | H13 | 22.8° | 23.7° |
| O31 | C30 | C28 | H19 | 155.5° | 122.7° |
| C52 | C53 | O55 | O54 | 179.7° | 179.9° |
| C53 | C52 | H40 | H41 | 115.8° | 120.0° |
| C52 | C53 | O54 | H42 | 179.6° | 180.0° |
| O31 | P32 | O34 | O35 | 118.5° | 120.0° |
| P32 | O31 | C30 | H21 | 63.0° | 2.6° |
| O31 | P32 | O34 | H22 | 122.5° | 179.9° |
| O31 | P32 | O35 | H23 | 120.9° | 60.0° |
| O34 | P32 | O35 | H23 | 119.5° | 60.0° |
| O35 | P32 | O34 | H22 | 119.0° | 60.0° |
| O07 | P06 | O05 | O08 | 119.1° | 120.0° |
| O07 | P06 | O05 | C04 | 156.7° | 55.0° |
| O07 | P06 | O08 | H9 | 0.0° | 180.0° |
| P06 | O05 | C04 | C02 | 154.1° | 180.0° |
| P06 | O05 | C04 | H7 | 34.3° | 60.0° |
| P06 | O05 | C04 | H8 | 86.1° | 60.0° |
| O05 | P06 | O08 | H9 | 119.1° | 60.0° |
| O08 | P06 | O05 | C04 | 37.5° | 65.0° |
| O05 | C04 | C02 | H7 | 119.8° | 120.0° |
| O05 | C04 | C02 | H8 | 119.8° | 120.1° |
| O05 | C04 | C02 | C01 | 179.2° | 59.9° |
| O05 | C04 | C02 | C03 | 60.2° | 60.0° |
| O05 | C04 | H7 | H8 | 120.5° | 120.1° |
| C04 | C02 | C01 | C03 | 121.3° | 119.9° |
| C04 | C02 | C01 | H1 | 65.6° | 65.3° |
| C04 | C02 | C01 | H2 | 174.5° | 174.7° |
| C04 | C02 | C01 | H3 | 54.5° | 54.7° |
| C04 | C02 | C03 | H4 | 61.3° | 64.0° |
| C04 | C02 | C03 | H5 | 58.6° | 176.1° |
| C04 | C02 | C03 | H6 | 178.6° | 56.1° |
| C02 | C04 | H7 | H8 | 120.6° | 119.9° |
| C04 | C02 | C36 | H24 | 62.2° | 173.7° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 119.9° |
| C01 | C02 | C03 | H4 | 58.2° | 176.1° |
| C01 | C02 | C03 | H5 | 178.1° | 56.2° |
| C01 | C02 | C03 | H6 | 61.9° | 63.8° |
| C01 | C02 | C04 | H7 | 59.4° | 60.1° |
| C01 | C02 | C04 | H8 | 61.0° | 180.0° |
| C01 | C02 | C36 | H24 | 178.1° | 53.7° |
| C03 | C02 | C01 | H1 | 55.7° | 54.6° |
| C03 | C02 | C01 | H2 | 64.2° | 65.4° |
| C03 | C02 | C01 | H3 | 175.8° | 174.7° |
| C02 | C03 | H4 | H5 | 120.0° | 119.9° |
| C02 | C03 | H4 | H6 | 120.0° | 120.1° |
| C02 | C03 | H5 | H6 | 120.0° | 120.1° |
| C03 | C02 | C04 | H7 | 180.0° | 180.0° |
| C03 | C02 | C04 | H8 | 59.6° | 60.1° |
| C03 | C02 | C36 | H24 | 59.4° | 66.3° |
| O55 | C53 | C52 | H40 | 56.1° | 112.7° |
| O55 | C53 | C52 | H41 | 61.2° | 127.3° |
| O55 | C53 | O54 | H42 | 0.0° | 0.1° |
| O54 | C53 | C52 | H40 | 123.5° | 67.3° |
| O54 | C53 | C52 | H41 | 119.2° | 52.7° |
| H1 | C01 | H2 | H3 | 120.0° | 120.1° |
| H4 | C03 | H5 | H6 | 120.0° | 120.0° |
| H11 | C14 | C15 | H13 | 48.6° | 172.8° |
| H12 | C14 | C15 | H13 | 71.1° | 67.2° |
| H13 | C15 | C30 | H21 | 100.3° | 146.4° |
| H14 | C17 | C28 | H19 | 152.6° | 146.5° |
| H19 | C28 | O29 | H20 | 56.6° | 61.4° |
| H19 | C28 | C30 | H21 | 32.6° | 0.1° |
| H24 | C36 | O37 | H25 | 135.9° | 179.9° |
| H26 | N40 | C41 | H27 | 34.0° | 120.0° |
| H26 | N40 | C41 | H28 | 153.6° | 120.0° |
| H27 | C41 | C42 | H29 | 179.3° | 180.0° |
| H27 | C41 | C42 | H30 | 62.0° | 59.9° |
| H28 | C41 | C42 | H29 | 59.8° | 60.0° |
| H28 | C41 | C42 | H30 | 178.4° | 180.0° |
| H31 | N45 | C46 | H32 | 66.6° | 120.0° |
| H31 | N45 | C46 | H33 | 173.6° | 120.0° |
| H32 | C46 | C47 | H34 | 167.9° | 180.0° |
| H32 | C46 | C47 | H35 | 72.8° | 60.0° |
| H33 | C46 | C47 | H34 | 48.1° | 60.0° |
| H33 | C46 | C47 | H35 | 167.4° | 179.9° |
| H36 | C50 | H37 | H38 | 120.0° | 120.0° |
