76P
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O22 | N12 | doub | 1.22Å | 1.22Å | |
| O23 | N12 | sing | 1.22Å | 1.23Å | |
| N12 | C08 | sing | 1.48Å | 1.46Å | |
| C09 | C08 | doub | 1.39Å | 1.38Å | Aromatic |
| C09 | C10 | sing | 1.36Å | 1.36Å | Aromatic |
| C08 | C07 | sing | 1.36Å | 1.36Å | Aromatic |
| C10 | C06 | doub | 1.40Å | 1.41Å | Aromatic |
| C07 | C05 | doub | 1.40Å | 1.40Å | Aromatic |
| C06 | C05 | sing | 1.42Å | 1.42Å | Aromatic |
| C06 | N01 | sing | 1.34Å | 1.37Å | Aromatic |
| C05 | C04 | sing | 1.41Å | 1.44Å | Aromatic |
| N01 | C02 | doub | 1.31Å | 1.32Å | Aromatic |
| C04 | O11 | sing | 1.35Å | 1.35Å | |
| C04 | N03 | doub | 1.32Å | 1.35Å | Aromatic |
| O11 | C13 | sing | 1.43Å | 1.46Å | |
| C02 | N03 | sing | 1.32Å | 1.34Å | Aromatic |
| C18 | C13 | sing | 1.53Å | 1.51Å | |
| C18 | C17 | sing | 1.53Å | 1.53Å | |
| C13 | C14 | sing | 1.53Å | 1.51Å | |
| C17 | C16 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C16 | C15 | sing | 1.53Å | 1.52Å | |
| C16 | N19 | sing | 1.47Å | 1.54Å | |
| C20 | N19 | sing | 1.47Å | 1.47Å | |
| N19 | C21 | sing | 1.47Å | 1.47Å | |
| C02 | H1 | sing | 1.08Å | 1.08Å | |
| C07 | H2 | sing | 1.08Å | 1.08Å | |
| C09 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C20 | H16 | sing | 1.09Å | 1.10Å | |
| C20 | H17 | sing | 1.09Å | 1.10Å | |
| C20 | H18 | sing | 1.09Å | 1.10Å | |
| C21 | H19 | sing | 1.09Å | 1.10Å | |
| C21 | H20 | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O22 | N12 | O23 | 123.5° | 120.0° |
| O22 | N12 | C08 | 118.1° | 120.0° |
| O23 | N12 | C08 | 118.3° | 120.0° |
| N12 | C08 | C09 | 118.5° | 119.6° |
| N12 | C08 | C07 | 118.3° | 119.5° |
| C08 | C09 | C10 | 118.7° | 121.1° |
| C09 | C08 | C07 | 123.2° | 120.9° |
| C08 | C09 | H3 | 120.7° | 119.5° |
| C09 | C10 | C06 | 121.1° | 119.6° |
| C10 | C09 | H3 | 120.7° | 119.5° |
| C09 | C10 | H4 | 119.5° | 120.2° |
| C08 | C07 | C05 | 119.0° | 119.5° |
| C08 | C07 | H2 | 120.5° | 120.2° |
| C10 | C06 | C05 | 119.1° | 119.3° |
| C10 | C06 | N01 | 118.2° | 122.0° |
| C06 | C10 | H4 | 119.5° | 120.2° |
| C07 | C05 | C06 | 119.0° | 119.7° |
| C07 | C05 | C04 | 126.3° | 122.1° |
| C05 | C07 | H2 | 120.5° | 120.3° |
| C05 | C06 | N01 | 122.8° | 118.7° |
| C06 | C05 | C04 | 114.7° | 118.2° |
| C06 | N01 | C02 | 115.4° | 120.4° |
| C05 | C04 | O11 | 115.6° | 120.9° |
| C05 | C04 | N03 | 121.9° | 118.2° |
| N01 | C02 | N03 | 128.5° | 123.0° |
| N01 | C02 | H1 | 115.7° | 118.6° |
| O11 | C04 | N03 | 122.5° | 120.9° |
| C04 | O11 | C13 | 120.0° | 117.0° |
| C04 | N03 | C02 | 116.5° | 121.6° |
| O11 | C13 | C18 | 105.7° | 109.5° |
| O11 | C13 | C14 | 107.9° | 109.5° |
| O11 | C13 | H5 | 111.0° | 109.5° |
| N03 | C02 | H1 | 115.8° | 118.5° |
| C13 | C18 | C17 | 110.2° | 109.5° |
| C18 | C13 | C14 | 111.6° | 109.5° |
| C18 | C13 | H5 | 110.3° | 109.5° |
| C13 | C18 | H13 | 109.3° | 109.5° |
| C13 | C18 | H14 | 109.3° | 109.4° |
| C18 | C17 | C16 | 111.2° | 109.5° |
| C18 | C17 | H11 | 109.0° | 109.5° |
| C18 | C17 | H12 | 109.0° | 109.5° |
| C17 | C18 | H13 | 109.3° | 109.5° |
| C17 | C18 | H14 | 109.3° | 109.4° |
| C13 | C14 | C15 | 110.8° | 109.5° |
| C14 | C13 | H5 | 110.2° | 109.5° |
| C13 | C14 | H6 | 109.1° | 109.5° |
| C13 | C14 | H7 | 109.1° | 109.5° |
| C17 | C16 | C15 | 112.3° | 109.5° |
| C17 | C16 | N19 | 110.6° | 109.5° |
| C17 | C16 | H10 | 108.2° | 109.5° |
| C16 | C17 | H11 | 109.0° | 109.5° |
| C16 | C17 | H12 | 109.0° | 109.5° |
| C14 | C15 | C16 | 109.8° | 109.5° |
| C15 | C14 | H6 | 109.1° | 109.5° |
| C15 | C14 | H7 | 109.1° | 109.4° |
| C14 | C15 | H8 | 109.4° | 109.4° |
| C14 | C15 | H9 | 109.4° | 109.5° |
| C15 | C16 | N19 | 109.1° | 109.5° |
| C16 | C15 | H8 | 109.4° | 109.4° |
| C16 | C15 | H9 | 109.4° | 109.5° |
| C15 | C16 | H10 | 108.3° | 109.4° |
| C16 | N19 | C20 | 113.8° | 111.0° |
| C16 | N19 | C21 | 118.2° | 111.0° |
| N19 | C16 | H10 | 108.1° | 109.5° |
| C20 | N19 | C21 | 111.5° | 111.0° |
| N19 | C20 | H16 | 109.5° | 109.4° |
| N19 | C20 | H17 | 109.5° | 109.5° |
| N19 | C20 | H18 | 109.4° | 109.5° |
| N19 | C21 | H19 | 109.5° | 109.4° |
| N19 | C21 | H20 | 109.5° | 109.4° |
| N19 | C21 | H21 | 109.4° | 109.5° |
| H6 | C14 | H7 | 109.5° | 109.5° |
| H8 | C15 | H9 | 109.5° | 109.4° |
| H11 | C17 | H12 | 109.5° | 109.5° |
| H13 | C18 | H14 | 109.5° | 109.5° |
| H16 | C20 | H17 | 109.5° | 109.5° |
| H16 | C20 | H18 | 109.4° | 109.4° |
| H17 | C20 | H18 | 109.5° | 109.5° |
| H19 | C21 | H20 | 109.5° | 109.5° |
| H19 | C21 | H21 | 109.5° | 109.5° |
| H20 | C21 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O22 | N12 | O23 | C08 | 176.5° | 180.0° |
| O22 | N12 | C08 | C09 | 23.7° | 179.9° |
| O22 | N12 | C08 | C07 | 154.4° | 0.0° |
| O23 | N12 | C08 | C09 | 159.6° | 0.0° |
| O23 | N12 | C08 | C07 | 22.3° | 179.9° |
| N12 | C08 | C09 | C07 | 178.0° | 179.9° |
| N12 | C08 | C09 | C10 | 178.0° | 180.0° |
| N12 | C08 | C07 | C05 | 178.5° | 180.0° |
| N12 | C08 | C07 | H2 | 1.5° | 0.1° |
| N12 | C08 | C09 | H3 | 2.0° | 0.1° |
| C08 | C09 | C10 | H3 | 180.0° | 179.9° |
| C08 | C09 | C10 | C06 | 0.5° | 0.1° |
| C09 | C08 | C07 | C05 | 0.5° | 0.1° |
| C09 | C08 | C07 | H2 | 179.5° | 179.9° |
| C08 | C09 | C10 | H4 | 179.5° | 179.9° |
| C10 | C09 | C08 | C07 | 0.0° | 0.1° |
| C09 | C10 | C06 | H4 | 180.0° | 180.0° |
| C09 | C10 | C06 | C05 | 0.5° | 0.0° |
| C09 | C10 | C06 | N01 | 179.3° | 179.9° |
| C08 | C07 | C05 | H2 | 180.0° | 180.0° |
| C08 | C07 | C05 | C06 | 0.5° | 0.0° |
| C08 | C07 | C05 | C04 | 178.0° | 180.0° |
| C07 | C08 | C09 | H3 | 180.0° | 179.9° |
| C10 | C06 | C05 | C07 | 0.0° | 0.0° |
| C10 | C06 | C05 | N01 | 179.9° | 179.9° |
| C10 | C06 | C05 | C04 | 177.8° | 180.0° |
| C10 | C06 | N01 | C02 | 176.8° | 180.0° |
| C06 | C10 | C09 | H3 | 179.5° | 180.0° |
| C07 | C05 | C06 | C04 | 177.8° | 180.0° |
| C07 | C05 | C06 | N01 | 179.9° | 180.0° |
| C07 | C05 | C04 | O11 | 2.8° | 0.0° |
| C07 | C05 | C04 | N03 | 176.2° | 179.9° |
| C05 | C06 | N01 | C02 | 3.4° | 0.1° |
| C06 | C05 | C04 | O11 | 179.7° | 180.0° |
| C06 | C05 | C04 | N03 | 1.4° | 0.0° |
| C06 | C05 | C07 | H2 | 179.5° | 180.0° |
| C05 | C06 | C10 | H4 | 179.5° | 180.0° |
| N01 | C06 | C05 | C04 | 2.4° | 0.0° |
| C06 | N01 | C02 | N03 | 0.6° | 0.1° |
| C06 | N01 | C02 | H1 | 179.4° | 180.0° |
| N01 | C06 | C10 | H4 | 0.6° | 0.1° |
| C05 | C04 | O11 | N03 | 178.9° | 179.9° |
| C05 | C04 | O11 | C13 | 171.5° | 180.0° |
| C05 | C04 | N03 | C02 | 3.9° | 0.1° |
| C04 | C05 | C07 | H2 | 2.0° | 0.0° |
| N01 | C02 | N03 | C04 | 3.0° | 0.1° |
| N01 | C02 | N03 | H1 | 180.0° | 179.9° |
| O11 | C04 | N03 | C02 | 177.3° | 180.0° |
| C04 | O11 | C13 | C18 | 157.7° | 90.0° |
| C04 | O11 | C13 | C14 | 82.8° | 150.0° |
| C04 | O11 | C13 | H5 | 38.1° | 30.0° |
| N03 | C04 | O11 | C13 | 7.5° | 0.0° |
| C04 | N03 | C02 | H1 | 177.0° | 179.9° |
| O11 | C13 | C18 | C14 | 117.1° | 120.0° |
| O11 | C13 | C18 | H5 | 120.1° | 120.0° |
| O11 | C13 | C18 | C17 | 174.7° | 180.0° |
| O11 | C13 | C14 | H5 | 121.4° | 120.0° |
| O11 | C13 | C14 | C15 | 174.7° | 180.0° |
| O11 | C13 | C14 | H6 | 65.1° | 60.0° |
| O11 | C13 | C14 | H7 | 54.5° | 60.0° |
| O11 | C13 | C18 | H13 | 54.6° | 60.0° |
| O11 | C13 | C18 | H14 | 65.2° | 60.0° |
| C13 | C18 | C17 | H13 | 120.1° | 120.0° |
| C13 | C18 | C17 | H14 | 120.1° | 120.0° |
| C18 | C13 | C14 | H5 | 122.9° | 120.0° |
| C13 | C18 | C17 | C16 | 54.6° | 60.0° |
| C18 | C13 | C14 | C15 | 59.0° | 60.0° |
| C18 | C13 | C14 | H6 | 179.2° | 180.0° |
| C18 | C13 | C14 | H7 | 61.2° | 60.0° |
| C13 | C18 | C17 | H11 | 174.9° | 60.0° |
| C13 | C18 | C17 | H12 | 65.6° | 180.0° |
| C13 | C18 | H13 | H14 | 119.7° | 120.0° |
| C17 | C18 | C13 | C14 | 57.6° | 60.0° |
| C18 | C17 | C16 | H11 | 120.3° | 120.0° |
| C18 | C17 | C16 | H12 | 120.3° | 120.0° |
| C18 | C17 | C16 | C15 | 54.2° | 60.0° |
| C18 | C17 | C16 | N19 | 176.4° | 180.0° |
| C17 | C18 | C13 | H5 | 65.3° | 60.0° |
| C18 | C17 | C16 | H10 | 65.3° | 60.0° |
| C18 | C17 | H11 | H12 | 119.2° | 120.0° |
| C17 | C18 | H13 | H14 | 119.7° | 120.0° |
| C13 | C14 | C15 | H6 | 120.2° | 120.1° |
| C13 | C14 | C15 | H7 | 120.2° | 120.0° |
| C13 | C14 | C15 | C16 | 56.3° | 59.9° |
| C13 | C14 | H6 | H7 | 119.4° | 120.0° |
| C13 | C14 | C15 | H8 | 63.7° | 60.0° |
| C13 | C14 | C15 | H9 | 176.4° | 180.0° |
| C14 | C13 | C18 | H13 | 62.5° | 60.0° |
| C14 | C13 | C18 | H14 | 177.7° | 180.0° |
| C17 | C16 | C15 | C14 | 54.5° | 59.9° |
| C17 | C16 | C15 | N19 | 123.0° | 120.1° |
| C17 | C16 | C15 | H10 | 119.5° | 120.0° |
| C17 | C16 | N19 | H10 | 118.3° | 120.0° |
| C17 | C16 | N19 | C20 | 81.1° | 176.0° |
| C17 | C16 | N19 | C21 | 52.6° | 60.0° |
| C17 | C16 | C15 | H8 | 65.6° | 60.0° |
| C17 | C16 | C15 | H9 | 174.5° | 180.0° |
| C16 | C17 | H11 | H12 | 119.2° | 120.0° |
| C16 | C17 | C18 | H13 | 65.5° | 60.0° |
| C16 | C17 | C18 | H14 | 174.7° | 180.0° |
| C14 | C15 | C16 | H8 | 120.1° | 120.0° |
| C14 | C15 | C16 | H9 | 120.0° | 120.1° |
| C14 | C15 | C16 | N19 | 177.5° | 180.0° |
| C15 | C14 | C13 | H5 | 63.9° | 60.0° |
| C15 | C14 | H6 | H7 | 119.4° | 119.9° |
| C14 | C15 | H8 | H9 | 119.8° | 120.0° |
| C14 | C15 | C16 | H10 | 65.0° | 60.0° |
| C15 | C16 | N19 | H10 | 117.6° | 120.0° |
| C15 | C16 | N19 | C20 | 154.8° | 56.0° |
| C15 | C16 | N19 | C21 | 71.5° | 180.0° |
| C16 | C15 | C14 | H6 | 176.6° | 180.0° |
| C16 | C15 | C14 | H7 | 63.8° | 60.0° |
| C16 | C15 | H8 | H9 | 119.8° | 120.0° |
| C15 | C16 | C17 | H11 | 174.5° | 60.0° |
| C15 | C16 | C17 | H12 | 66.0° | 180.0° |
| C16 | N19 | C20 | C21 | 136.8° | 124.0° |
| N19 | C16 | C15 | H8 | 57.4° | 60.0° |
| N19 | C16 | C15 | H9 | 62.5° | 59.9° |
| N19 | C16 | C17 | H11 | 63.3° | 60.0° |
| N19 | C16 | C17 | H12 | 56.1° | 60.0° |
| C16 | N19 | C20 | H16 | 180.0° | 60.0° |
| C16 | N19 | C20 | H17 | 60.0° | 180.0° |
| C16 | N19 | C20 | H18 | 60.0° | 59.9° |
| C16 | N19 | C21 | H19 | 180.0° | 60.0° |
| C16 | N19 | C21 | H20 | 60.0° | 180.0° |
| C16 | N19 | C21 | H21 | 60.0° | 60.0° |
| C20 | N19 | C16 | H10 | 37.2° | 64.0° |
| N19 | C20 | H16 | H17 | 120.0° | 120.0° |
| N19 | C20 | H16 | H18 | 120.0° | 120.0° |
| N19 | C20 | H17 | H18 | 120.0° | 120.1° |
| C20 | N19 | C21 | H19 | 45.3° | 176.0° |
| C20 | N19 | C21 | H20 | 74.7° | 56.1° |
| C20 | N19 | C21 | H21 | 165.3° | 64.0° |
| C21 | N19 | C16 | H10 | 170.9° | 60.0° |
| C21 | N19 | C20 | H16 | 43.2° | 64.0° |
| C21 | N19 | C20 | H17 | 163.2° | 56.0° |
| C21 | N19 | C20 | H18 | 76.7° | 176.1° |
| N19 | C21 | H19 | H20 | 120.0° | 119.9° |
| N19 | C21 | H19 | H21 | 120.0° | 120.0° |
| N19 | C21 | H20 | H21 | 120.0° | 120.0° |
| H3 | C09 | C10 | H4 | 0.5° | 0.0° |
| H5 | C13 | C14 | H6 | 56.3° | 60.0° |
| H5 | C13 | C14 | H7 | 175.9° | 180.0° |
| H5 | C13 | C18 | H13 | 174.6° | 180.0° |
| H5 | C13 | C18 | H14 | 54.8° | 60.0° |
| H6 | C14 | C15 | H8 | 56.5° | 60.0° |
| H6 | C14 | C15 | H9 | 63.4° | 59.9° |
| H7 | C14 | C15 | H8 | 176.1° | 180.0° |
| H7 | C14 | C15 | H9 | 56.2° | 60.1° |
| H8 | C15 | C16 | H10 | 174.9° | NaN° |
| H9 | C15 | C16 | H10 | 55.0° | 60.0° |
| H10 | C16 | C17 | H11 | 54.9° | 180.0° |
| H10 | C16 | C17 | H12 | 174.4° | 60.0° |
| H11 | C17 | C18 | H13 | 54.8° | 180.0° |
| H11 | C17 | C18 | H14 | 65.0° | 60.0° |
| H12 | C17 | C18 | H13 | 174.3° | 60.0° |
| H12 | C17 | C18 | H14 | 54.5° | 60.0° |
| H16 | C20 | H17 | H18 | 120.0° | 120.0° |
| H19 | C21 | H20 | H21 | 120.0° | 120.0° |
