A1B1P
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O21 | C19 | doub | 1.21Å | 1.25Å | |
| O20 | C19 | sing | 1.34Å | 1.26Å | |
| C19 | C08 | sing | 1.51Å | 1.54Å | |
| N07 | C08 | sing | 1.47Å | 1.47Å | |
| N07 | C01 | sing | 1.47Å | 1.51Å | |
| C08 | C09 | sing | 1.54Å | 1.52Å | |
| C01 | C02 | sing | 1.53Å | 1.48Å | |
| C01 | C11 | sing | 1.51Å | 1.52Å | |
| C02 | C03 | sing | 1.53Å | 1.53Å | |
| C11 | N12 | sing | 1.37Å | 1.34Å | Aromatic |
| C11 | C10 | doub | 1.35Å | 1.36Å | Aromatic |
| C09 | C10 | sing | 1.51Å | 1.50Å | |
| N12 | C13 | sing | 1.37Å | 1.32Å | Aromatic |
| C10 | C18 | sing | 1.45Å | 1.43Å | Aromatic |
| C03 | C04 | sing | 1.51Å | 1.52Å | |
| O05 | C04 | doub | 1.21Å | 1.26Å | |
| C04 | O06 | sing | 1.34Å | 1.25Å | |
| C13 | C18 | doub | 1.42Å | 1.37Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.40Å | 1.40Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | doub | 1.37Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C02 | H2 | sing | 1.09Å | 1.10Å | |
| C02 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H4 | sing | 1.09Å | 1.10Å | |
| C03 | H5 | sing | 1.09Å | 1.10Å | |
| C08 | H6 | sing | 1.09Å | 1.10Å | |
| C09 | H7 | sing | 1.09Å | 1.10Å | |
| C09 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C17 | H12 | sing | 1.08Å | 1.08Å | |
| N07 | H13 | sing | 1.01Å | 1.00Å | |
| N12 | H15 | sing | 0.97Å | 1.00Å | |
| O06 | H16 | sing | 0.97Å | 0.95Å | |
| O20 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O21 | C19 | O20 | 119.1° | 120.0° |
| O21 | C19 | C08 | 122.7° | 120.0° |
| O20 | C19 | C08 | 118.2° | 120.0° |
| C19 | O20 | H17 | 109.5° | 117.0° |
| C19 | C08 | N07 | 103.7° | 109.5° |
| C19 | C08 | C09 | 115.2° | 109.5° |
| C19 | C08 | H6 | 108.9° | 109.5° |
| C08 | N07 | C01 | 114.2° | 111.5° |
| N07 | C08 | C09 | 109.8° | 109.4° |
| N07 | C08 | H6 | 109.8° | 109.5° |
| C08 | N07 | H13 | 108.3° | 111.0° |
| N07 | C01 | C02 | 105.6° | 109.6° |
| N07 | C01 | C11 | 112.3° | 108.4° |
| N07 | C01 | H1 | 110.8° | 109.8° |
| C01 | N07 | H13 | 108.3° | 111.0° |
| C08 | C09 | C10 | 114.4° | 108.0° |
| C09 | C08 | H6 | 109.2° | 109.4° |
| C08 | C09 | H7 | 108.2° | 109.7° |
| C08 | C09 | H8 | 108.2° | 109.8° |
| C02 | C01 | C11 | 106.2° | 109.7° |
| C01 | C02 | C03 | 109.7° | 109.5° |
| C02 | C01 | H1 | 111.2° | 109.7° |
| C01 | C02 | H2 | 109.4° | 109.5° |
| C01 | C02 | H3 | 109.4° | 109.5° |
| C01 | C11 | N12 | 128.1° | 127.2° |
| C01 | C11 | C10 | 121.6° | 123.1° |
| C11 | C01 | H1 | 110.6° | 109.7° |
| C02 | C03 | C04 | 113.6° | 109.5° |
| C03 | C02 | H2 | 109.4° | 109.4° |
| C03 | C02 | H3 | 109.4° | 109.5° |
| C02 | C03 | H4 | 108.4° | 109.5° |
| C02 | C03 | H5 | 108.4° | 109.5° |
| N12 | C11 | C10 | 110.3° | 109.8° |
| C11 | N12 | C13 | 109.4° | 109.8° |
| C11 | N12 | H15 | 125.3° | 125.1° |
| C11 | C10 | C09 | 122.1° | 123.5° |
| C11 | C10 | C18 | 104.6° | 107.2° |
| C09 | C10 | C18 | 133.3° | 129.3° |
| C10 | C09 | H7 | 108.2° | 109.8° |
| C10 | C09 | H8 | 108.2° | 109.8° |
| N12 | C13 | C18 | 108.5° | 107.3° |
| N12 | C13 | C14 | 130.3° | 132.1° |
| C13 | N12 | H15 | 125.3° | 125.1° |
| C10 | C18 | C13 | 107.2° | 106.0° |
| C10 | C18 | C17 | 133.9° | 132.9° |
| C03 | C04 | O05 | 120.8° | 120.0° |
| C03 | C04 | O06 | 118.6° | 120.0° |
| C04 | C03 | H4 | 108.4° | 109.5° |
| C04 | C03 | H5 | 108.5° | 109.5° |
| O05 | C04 | O06 | 120.6° | 120.1° |
| C04 | O06 | H16 | 109.5° | 117.0° |
| C18 | C13 | C14 | 121.2° | 120.6° |
| C13 | C18 | C17 | 118.9° | 121.2° |
| C13 | C14 | C15 | 119.6° | 116.9° |
| C13 | C14 | H9 | 120.2° | 121.5° |
| C18 | C17 | C16 | 119.9° | 117.0° |
| C18 | C17 | H12 | 120.0° | 121.5° |
| C14 | C15 | C16 | 119.5° | 122.2° |
| C15 | C14 | H9 | 120.2° | 121.5° |
| C14 | C15 | H10 | 120.2° | 118.9° |
| C17 | C16 | C15 | 120.8° | 122.1° |
| C17 | C16 | H11 | 119.6° | 119.0° |
| C16 | C17 | H12 | 120.1° | 121.5° |
| C16 | C15 | H10 | 120.2° | 118.9° |
| C15 | C16 | H11 | 119.6° | 118.9° |
| H2 | C02 | H3 | 109.4° | 109.4° |
| H4 | C03 | H5 | 109.5° | 109.4° |
| H7 | C09 | H8 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O21 | C19 | O20 | C08 | 177.7° | 179.9° |
| O21 | C19 | C08 | N07 | 174.7° | 19.9° |
| O21 | C19 | C08 | C09 | 65.3° | 100.0° |
| O21 | C19 | C08 | H6 | 57.8° | 140.0° |
| O21 | C19 | O20 | H17 | 0.0° | 0.1° |
| O20 | C19 | C08 | N07 | 2.9° | 160.0° |
| O20 | C19 | C08 | C09 | 117.1° | 80.0° |
| O20 | C19 | C08 | H6 | 119.8° | 40.0° |
| C19 | C08 | N07 | C09 | 123.6° | 120.0° |
| C19 | C08 | N07 | H6 | 116.3° | 120.1° |
| C19 | C08 | N07 | C01 | 176.8° | 168.7° |
| C19 | C08 | C09 | H6 | 123.0° | 120.1° |
| C19 | C08 | C09 | C10 | 160.3° | 169.0° |
| C19 | C08 | C09 | H7 | 39.6° | 49.3° |
| C19 | C08 | C09 | H8 | 79.0° | 71.4° |
| C19 | C08 | N07 | H13 | 56.1° | 44.4° |
| C08 | C19 | O20 | H17 | 177.7° | 180.0° |
| C08 | N07 | C01 | H13 | 120.7° | 124.3° |
| N07 | C08 | C09 | H6 | 120.4° | 119.9° |
| C08 | N07 | C01 | C02 | 159.0° | 171.3° |
| C08 | N07 | C01 | C11 | 43.7° | 51.6° |
| N07 | C08 | C09 | C10 | 43.7° | 49.0° |
| C08 | N07 | C01 | H1 | 80.6° | 68.2° |
| N07 | C08 | C09 | H7 | 77.0° | 70.7° |
| N07 | C08 | C09 | H8 | 164.5° | 168.6° |
| C01 | N07 | C08 | C09 | 59.6° | 71.3° |
| N07 | C01 | C02 | C11 | 119.5° | 119.0° |
| N07 | C01 | C02 | H1 | 120.2° | 120.6° |
| N07 | C01 | C11 | H1 | 124.4° | 119.8° |
| N07 | C01 | C02 | C03 | 66.5° | 66.0° |
| N07 | C01 | C11 | N12 | 165.8° | 163.3° |
| N07 | C01 | C11 | C10 | 12.2° | 16.7° |
| N07 | C01 | C02 | H2 | 173.5° | 54.0° |
| N07 | C01 | C02 | H3 | 53.6° | 174.0° |
| C01 | N07 | C08 | H6 | 60.5° | 48.6° |
| C08 | C09 | C10 | C11 | 14.5° | 15.8° |
| C08 | C09 | C10 | H7 | 120.7° | 119.6° |
| C08 | C09 | C10 | H8 | 120.8° | 119.6° |
| C08 | C09 | C10 | C18 | 164.8° | 164.1° |
| C08 | C09 | H7 | H8 | 117.7° | 120.7° |
| C09 | C08 | N07 | H13 | 179.7° | 164.4° |
| C02 | C01 | C11 | H1 | 120.7° | 120.5° |
| C01 | C02 | C03 | H2 | 120.0° | 120.0° |
| C01 | C02 | C03 | H3 | 120.0° | 120.1° |
| C02 | C01 | C11 | N12 | 50.9° | 43.6° |
| C02 | C01 | C11 | C10 | 127.1° | 136.4° |
| C01 | C02 | C03 | C04 | 146.6° | 180.0° |
| C01 | C02 | H2 | H3 | 119.9° | 120.0° |
| C01 | C02 | C03 | H4 | 26.0° | 60.0° |
| C01 | C02 | C03 | H5 | 92.8° | 60.0° |
| C02 | C01 | N07 | H13 | 80.3° | 64.4° |
| C11 | C01 | C02 | C03 | 53.0° | 175.1° |
| C01 | C11 | N12 | C10 | 178.2° | 180.0° |
| C01 | C11 | C10 | C09 | 1.6° | 0.1° |
| C01 | C11 | N12 | C13 | 178.8° | 180.0° |
| C01 | C11 | C10 | C18 | 179.0° | 180.0° |
| C11 | C01 | C02 | H2 | 67.1° | 65.0° |
| C11 | C01 | C02 | H3 | 173.0° | 55.0° |
| C11 | C01 | N07 | H13 | 164.4° | 175.9° |
| C01 | C11 | N12 | H15 | 1.2° | 0.0° |
| C02 | C03 | C04 | H4 | 120.6° | 120.0° |
| C02 | C03 | C04 | H5 | 120.6° | 120.1° |
| C02 | C03 | C04 | O05 | 54.5° | 0.0° |
| C02 | C03 | C04 | O06 | 125.8° | 180.0° |
| C03 | C02 | C01 | H1 | 173.3° | 54.6° |
| C03 | C02 | H2 | H3 | 119.9° | 119.9° |
| C02 | C03 | H4 | H5 | 118.1° | 120.0° |
| N12 | C11 | C10 | C09 | 179.9° | 180.0° |
| C11 | N12 | C13 | H15 | 180.0° | 180.0° |
| N12 | C11 | C10 | C18 | 0.6° | 0.0° |
| C11 | N12 | C13 | C18 | 0.3° | 0.0° |
| C11 | N12 | C13 | C14 | 179.8° | 179.9° |
| N12 | C11 | C01 | H1 | 69.8° | 76.9° |
| C11 | C10 | C09 | C18 | 179.2° | 179.9° |
| C10 | C11 | N12 | C13 | 0.6° | 0.0° |
| C11 | C10 | C18 | C13 | 0.5° | 0.0° |
| C11 | C10 | C18 | C17 | 179.5° | 179.9° |
| C10 | C11 | C01 | H1 | 112.2° | 103.1° |
| C11 | C10 | C09 | H7 | 106.2° | 103.8° |
| C11 | C10 | C09 | H8 | 135.2° | 135.5° |
| C10 | C11 | N12 | H15 | 179.4° | 180.0° |
| C09 | C10 | C18 | C13 | 179.8° | 180.0° |
| C09 | C10 | C18 | C17 | 0.1° | 0.1° |
| C10 | C09 | C08 | H6 | 76.7° | 70.9° |
| C10 | C09 | H7 | H8 | 117.8° | 120.7° |
| N12 | C13 | C18 | C10 | 0.1° | 0.0° |
| N12 | C13 | C18 | C14 | 179.9° | 179.9° |
| N12 | C13 | C18 | C17 | 179.8° | 180.0° |
| N12 | C13 | C14 | C15 | 180.0° | 180.0° |
| N12 | C13 | C14 | H9 | 0.0° | 0.1° |
| C10 | C18 | C13 | C17 | 179.9° | 179.9° |
| C10 | C18 | C13 | C14 | 179.8° | 180.0° |
| C10 | C18 | C17 | C16 | 179.9° | 180.0° |
| C18 | C10 | C09 | H7 | 74.5° | 76.3° |
| C18 | C10 | C09 | H8 | 44.0° | 44.5° |
| C10 | C18 | C17 | H12 | 0.1° | 0.1° |
| C03 | C04 | O05 | O06 | 179.7° | 180.0° |
| C04 | C03 | C02 | H2 | 93.4° | 60.0° |
| C04 | C03 | C02 | H3 | 26.6° | 59.9° |
| C04 | C03 | H4 | H5 | 118.2° | 120.0° |
| C03 | C04 | O06 | H16 | 179.7° | 180.0° |
| O05 | C04 | C03 | H4 | 175.1° | 120.0° |
| O05 | C04 | C03 | H5 | 66.1° | 120.0° |
| O05 | C04 | O06 | H16 | 0.0° | 0.0° |
| O06 | C04 | C03 | H4 | 5.2° | 60.0° |
| O06 | C04 | C03 | H5 | 113.6° | 60.0° |
| C18 | C13 | C14 | C15 | 0.1° | 0.0° |
| C13 | C18 | C17 | C16 | 0.2° | 0.1° |
| C18 | C13 | C14 | H9 | 179.9° | 180.0° |
| C13 | C18 | C17 | H12 | 179.8° | 180.0° |
| C18 | C13 | N12 | H15 | 179.7° | 180.0° |
| C14 | C13 | C18 | C17 | 0.2° | 0.1° |
| C13 | C14 | C15 | H9 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.2° | 0.0° |
| C13 | C14 | C15 | H10 | 179.8° | 180.0° |
| C14 | C13 | N12 | H15 | 0.2° | 0.0° |
| C18 | C17 | C16 | H12 | 180.0° | 179.9° |
| C18 | C17 | C16 | C15 | 0.0° | 0.0° |
| C18 | C17 | C16 | H11 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.2° | 0.0° |
| C14 | C15 | C16 | H10 | 180.0° | 180.0° |
| C14 | C15 | C16 | H11 | 179.8° | 180.0° |
| C17 | C16 | C15 | H11 | 180.0° | 179.9° |
| C17 | C16 | C15 | H10 | 179.8° | 180.0° |
| C16 | C15 | C14 | H9 | 179.8° | 180.0° |
| C15 | C16 | C17 | H12 | 180.0° | 180.0° |
| H1 | C01 | C02 | H2 | 53.2° | 174.5° |
| H1 | C01 | C02 | H3 | 66.7° | 65.4° |
| H1 | C01 | N07 | H13 | 40.1° | 56.1° |
| H2 | C02 | C03 | H4 | 146.0° | 180.0° |
| H2 | C02 | C03 | H5 | 27.3° | 60.1° |
| H3 | C02 | C03 | H4 | 94.0° | 60.1° |
| H3 | C02 | C03 | H5 | 147.2° | 180.0° |
| H6 | C08 | C09 | H7 | 162.5° | 169.4° |
| H6 | C08 | C09 | H8 | 44.0° | 48.7° |
| H6 | C08 | N07 | H13 | 60.2° | 75.7° |
| H9 | C14 | C15 | H10 | 0.2° | 0.0° |
| H10 | C15 | C16 | H11 | 0.2° | 0.0° |
| H11 | C16 | C17 | H12 | 0.0° | 0.0° |
