G76
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.53Å | 1.52Å | |
| C02 | C03 | sing | 1.53Å | 1.51Å | |
| C03 | C04 | sing | 1.53Å | 1.54Å | |
| C04 | C05 | sing | 1.53Å | 1.51Å | |
| C05 | C06 | sing | 1.53Å | 1.56Å | |
| C06 | C07 | sing | 1.53Å | 1.54Å | |
| C07 | N08 | sing | 1.46Å | 1.45Å | |
| N08 | C09 | sing | 1.37Å | 1.30Å | Aromatic |
| N08 | C12 | sing | 1.35Å | 1.36Å | Aromatic |
| C09 | C10 | doub | 1.35Å | 1.35Å | Aromatic |
| C10 | N11 | sing | 1.34Å | 1.35Å | Aromatic |
| N11 | C12 | doub | 1.31Å | 1.32Å | Aromatic |
| N11 | C13 | sing | 1.47Å | 1.48Å | |
| C13 | C14 | sing | 1.53Å | 1.57Å | |
| C14 | P15 | sing | 1.82Å | 1.81Å | |
| C14 | P19 | sing | 1.82Å | 1.82Å | |
| P15 | O16 | sing | 1.57Å | 1.54Å | |
| P15 | O17 | doub | 1.57Å | 1.52Å | |
| P15 | O18 | sing | 1.57Å | 1.58Å | |
| P19 | O20 | sing | 1.57Å | 1.54Å | |
| P19 | O21 | doub | 1.57Å | 1.53Å | |
| P19 | O22 | sing | 1.57Å | 1.54Å | |
| C01 | H01 | sing | 1.09Å | 1.10Å | |
| C01 | H01A | sing | 1.09Å | 1.10Å | |
| C01 | H01B | sing | 1.09Å | 1.10Å | |
| C02 | H02 | sing | 1.09Å | 1.10Å | |
| C02 | H02A | sing | 1.09Å | 1.10Å | |
| C03 | H03 | sing | 1.09Å | 1.10Å | |
| C03 | H03A | sing | 1.09Å | 1.10Å | |
| C04 | H04 | sing | 1.09Å | 1.10Å | |
| C04 | H04A | sing | 1.09Å | 1.10Å | |
| C05 | H05 | sing | 1.09Å | 1.10Å | |
| C05 | H05A | sing | 1.09Å | 1.10Å | |
| C06 | H06 | sing | 1.09Å | 1.10Å | |
| C06 | H06A | sing | 1.09Å | 1.10Å | |
| C07 | H07 | sing | 1.09Å | 1.10Å | |
| C07 | H07A | sing | 1.09Å | 1.10Å | |
| C09 | H09 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 113.8° | 109.5° |
| C02 | C01 | H01 | 109.5° | 109.5° |
| C02 | C01 | H01A | 109.4° | 109.5° |
| C02 | C01 | H01B | 109.4° | 109.5° |
| C01 | C02 | H02 | 108.4° | 109.4° |
| C01 | C02 | H02A | 108.4° | 109.5° |
| C02 | C03 | C04 | 110.2° | 109.4° |
| C03 | C02 | H02 | 108.4° | 109.5° |
| C03 | C02 | H02A | 108.4° | 109.5° |
| C02 | C03 | H03 | 109.3° | 109.5° |
| C02 | C03 | H03A | 109.3° | 109.5° |
| C03 | C04 | C05 | 117.2° | 109.5° |
| C04 | C03 | H03 | 109.3° | 109.5° |
| C04 | C03 | H03A | 109.3° | 109.5° |
| C03 | C04 | H04 | 107.5° | 109.5° |
| C03 | C04 | H04A | 107.5° | 109.5° |
| C04 | C05 | C06 | 103.3° | 109.5° |
| C05 | C04 | H04 | 107.5° | 109.5° |
| C05 | C04 | H04A | 107.5° | 109.4° |
| C04 | C05 | H05 | 111.0° | 109.5° |
| C04 | C05 | H05A | 111.0° | 109.5° |
| C05 | C06 | C07 | 113.0° | 109.5° |
| C06 | C05 | H05 | 111.0° | 109.5° |
| C06 | C05 | H05A | 111.0° | 109.5° |
| C05 | C06 | H06 | 108.6° | 109.5° |
| C05 | C06 | H06A | 108.6° | 109.5° |
| C06 | C07 | N08 | 112.0° | 109.5° |
| C07 | C06 | H06 | 108.6° | 109.5° |
| C07 | C06 | H06A | 108.6° | 109.5° |
| C06 | C07 | H07 | 108.8° | 109.5° |
| C06 | C07 | H07A | 108.8° | 109.5° |
| C07 | N08 | C09 | 123.8° | 126.4° |
| C07 | N08 | C12 | 126.3° | 126.4° |
| N08 | C07 | H07 | 108.8° | 109.5° |
| N08 | C07 | H07A | 108.8° | 109.5° |
| C09 | N08 | C12 | 109.8° | 107.2° |
| N08 | C09 | C10 | 106.7° | 106.8° |
| N08 | C09 | H09 | 126.6° | 126.6° |
| N08 | C12 | N11 | 107.2° | 108.7° |
| N08 | C12 | H12 | 126.4° | 125.7° |
| C09 | C10 | N11 | 108.4° | 108.0° |
| C10 | C09 | H09 | 126.6° | 126.6° |
| C09 | C10 | H10 | 125.8° | 126.0° |
| C10 | N11 | C12 | 107.8° | 109.3° |
| C10 | N11 | C13 | 126.7° | 125.4° |
| N11 | C10 | H10 | 125.8° | 126.0° |
| C12 | N11 | C13 | 125.3° | 125.4° |
| N11 | C12 | H12 | 126.4° | 125.6° |
| N11 | C13 | C14 | 111.2° | 109.5° |
| N11 | C13 | H13 | 109.0° | 109.4° |
| N11 | C13 | H13A | 109.0° | 109.4° |
| C13 | C14 | P15 | 117.1° | 109.5° |
| C13 | C14 | P19 | 106.1° | 109.5° |
| C14 | C13 | H13 | 109.1° | 109.5° |
| C14 | C13 | H13A | 109.0° | 109.5° |
| C13 | C14 | H14 | 109.9° | 109.4° |
| P15 | C14 | P19 | 109.1° | 109.5° |
| C14 | P15 | O16 | 104.8° | 109.4° |
| C14 | P15 | O17 | 106.7° | 109.5° |
| C14 | P15 | O18 | 109.6° | 109.5° |
| P15 | C14 | H14 | 107.1° | 109.5° |
| C14 | P19 | O20 | 100.0° | 109.5° |
| C14 | P19 | O21 | 105.8° | 109.5° |
| C14 | P19 | O22 | 109.7° | 109.5° |
| P19 | C14 | H14 | 107.1° | 109.5° |
| O16 | P15 | O17 | 102.9° | 109.5° |
| O16 | P15 | O18 | 114.7° | 109.5° |
| O17 | P15 | O18 | 117.2° | 109.4° |
| O20 | P19 | O21 | 110.3° | 109.5° |
| O20 | P19 | O22 | 118.3° | 109.5° |
| O21 | P19 | O22 | 111.4° | 109.5° |
| H01 | C01 | H01A | 109.5° | 109.5° |
| H01 | C01 | H01B | 109.5° | 109.5° |
| H01A | C01 | H01B | 109.5° | 109.4° |
| H02 | C02 | H02A | 109.5° | 109.5° |
| H03 | C03 | H03A | 109.5° | 109.4° |
| H04 | C04 | H04A | 109.5° | 109.4° |
| H05 | C05 | H05A | 109.5° | 109.4° |
| H06 | C06 | H06A | 109.5° | 109.5° |
| H07 | C07 | H07A | 109.5° | 109.4° |
| H13 | C13 | H13A | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | H02 | 120.6° | 119.9° |
| C01 | C02 | C03 | H02A | 120.6° | 120.0° |
| C01 | C02 | C03 | C04 | 79.4° | 180.0° |
| C02 | C01 | H01 | H01A | 120.0° | 120.0° |
| C02 | C01 | H01 | H01B | 120.0° | 120.0° |
| C02 | C01 | H01A | H01B | 119.9° | 120.0° |
| C01 | C02 | H02 | H02A | 118.0° | 120.0° |
| C01 | C02 | C03 | H03 | 160.5° | 60.0° |
| C01 | C02 | C03 | H03A | 40.7° | 59.9° |
| C02 | C03 | C04 | H03 | 120.1° | 120.0° |
| C02 | C03 | C04 | H03A | 120.1° | 120.0° |
| C02 | C03 | C04 | C05 | 92.3° | 180.0° |
| C03 | C02 | C01 | H01 | 180.0° | 60.0° |
| C03 | C02 | C01 | H01A | 60.0° | 60.1° |
| C03 | C02 | C01 | H01B | 60.0° | 180.0° |
| C03 | C02 | H02 | H02A | 118.0° | 120.1° |
| C02 | C03 | H03 | H03A | 119.6° | 120.0° |
| C02 | C03 | C04 | H04 | 28.8° | 60.0° |
| C02 | C03 | C04 | H04A | 146.6° | 60.0° |
| C03 | C04 | C05 | H04 | 121.1° | 120.0° |
| C03 | C04 | C05 | H04A | 121.1° | 120.0° |
| C03 | C04 | C05 | C06 | 132.4° | 180.0° |
| C04 | C03 | C02 | H02 | 41.2° | 60.0° |
| C04 | C03 | C02 | H02A | 160.0° | 60.0° |
| C04 | C03 | H03 | H03A | 119.7° | 120.0° |
| C03 | C04 | H04 | H04A | 116.5° | 120.1° |
| C03 | C04 | C05 | H05 | 13.4° | 60.0° |
| C03 | C04 | C05 | H05A | 108.6° | 60.0° |
| C04 | C05 | C06 | H05 | 119.0° | 120.1° |
| C04 | C05 | C06 | H05A | 119.0° | 120.0° |
| C04 | C05 | C06 | C07 | 165.6° | 180.0° |
| C05 | C04 | C03 | H03 | 147.6° | 60.0° |
| C05 | C04 | C03 | H03A | 27.8° | 60.0° |
| C05 | C04 | H04 | H04A | 116.5° | 119.9° |
| C04 | C05 | H05 | H05A | 122.9° | 120.0° |
| C04 | C05 | C06 | H06 | 45.0° | 60.0° |
| C04 | C05 | C06 | H06A | 73.9° | 60.0° |
| C05 | C06 | C07 | H06 | 120.5° | 120.0° |
| C05 | C06 | C07 | H06A | 120.5° | 120.0° |
| C05 | C06 | C07 | N08 | 165.0° | 180.0° |
| C06 | C05 | C04 | H04 | 106.4° | 60.0° |
| C06 | C05 | C04 | H04A | 11.3° | 60.0° |
| C06 | C05 | H05 | H05A | 122.9° | 119.9° |
| C05 | C06 | H06 | H06A | 118.4° | 120.0° |
| C05 | C06 | C07 | H07 | 74.7° | 59.9° |
| C05 | C06 | C07 | H07A | 44.6° | 60.0° |
| C06 | C07 | N08 | H07 | 120.4° | 120.0° |
| C06 | C07 | N08 | H07A | 120.4° | 120.0° |
| C06 | C07 | N08 | C09 | 167.5° | 90.0° |
| C06 | C07 | N08 | C12 | 15.4° | 90.2° |
| C07 | C06 | C05 | H05 | 75.4° | 59.9° |
| C07 | C06 | C05 | H05A | 46.6° | 60.0° |
| C07 | C06 | H06 | H06A | 118.4° | 120.0° |
| C06 | C07 | H07 | H07A | 118.9° | 120.0° |
| C07 | N08 | C09 | C12 | 177.5° | 179.8° |
| C07 | N08 | C09 | C10 | 177.3° | 180.0° |
| C07 | N08 | C12 | N11 | 177.1° | 179.8° |
| N08 | C07 | C06 | H06 | 44.4° | 60.0° |
| N08 | C07 | C06 | H06A | 74.5° | 60.0° |
| N08 | C07 | H07 | H07A | 118.8° | 120.0° |
| C07 | N08 | C09 | H09 | 2.7° | 0.1° |
| C07 | N08 | C12 | H12 | 2.9° | 0.1° |
| N08 | C09 | C10 | H09 | 180.0° | 179.9° |
| N08 | C09 | C10 | N11 | 0.1° | 0.0° |
| C09 | N08 | C12 | N11 | 0.3° | 0.4° |
| C09 | N08 | C07 | H07 | 47.1° | 30.0° |
| C09 | N08 | C07 | H07A | 72.1° | 150.0° |
| N08 | C09 | C10 | H10 | 179.9° | 180.0° |
| C09 | N08 | C12 | H12 | 179.7° | 179.7° |
| C12 | N08 | C09 | C10 | 0.2° | 0.3° |
| N08 | C12 | N11 | C10 | 0.2° | 0.4° |
| N08 | C12 | N11 | H12 | 180.0° | 179.9° |
| N08 | C12 | N11 | C13 | 177.5° | 179.9° |
| C12 | N08 | C07 | H07 | 135.8° | 149.7° |
| C12 | N08 | C07 | H07A | 105.0° | 29.8° |
| C12 | N08 | C09 | H09 | 179.8° | 179.9° |
| C09 | C10 | N11 | H10 | 180.0° | 180.0° |
| C09 | C10 | N11 | C12 | 0.1° | 0.3° |
| C09 | C10 | N11 | C13 | 177.3° | 180.0° |
| C10 | N11 | C12 | C13 | 177.3° | 179.7° |
| C10 | N11 | C13 | C14 | 42.0° | 89.4° |
| N11 | C10 | C09 | H09 | 179.9° | 179.9° |
| C10 | N11 | C12 | H12 | 179.8° | 179.7° |
| C10 | N11 | C13 | H13 | 78.3° | 150.5° |
| C10 | N11 | C13 | H13A | 162.3° | 30.6° |
| C12 | N11 | C13 | C14 | 134.7° | 90.2° |
| C12 | N11 | C10 | H10 | 179.9° | 179.7° |
| C12 | N11 | C13 | H13 | 105.0° | 29.8° |
| C12 | N11 | C13 | H13A | 14.5° | 149.8° |
| N11 | C13 | C14 | H13 | 120.3° | 120.0° |
| N11 | C13 | C14 | H13A | 120.3° | 120.0° |
| N11 | C13 | C14 | P15 | 52.2° | 60.2° |
| N11 | C13 | C14 | P19 | 174.3° | 59.9° |
| C13 | N11 | C10 | H10 | 2.7° | 0.0° |
| C13 | N11 | C12 | H12 | 2.5° | 0.0° |
| N11 | C13 | H13 | H13A | 119.2° | 119.9° |
| N11 | C13 | C14 | H14 | 70.3° | 179.8° |
| C13 | C14 | P15 | P19 | 120.5° | 120.0° |
| C13 | C14 | P15 | H14 | 123.9° | 119.9° |
| C13 | C14 | P19 | H14 | 117.3° | 119.9° |
| C13 | C14 | P15 | O16 | 167.1° | 76.0° |
| C13 | C14 | P15 | O17 | 58.5° | 164.1° |
| C13 | C14 | P15 | O18 | 69.3° | 44.1° |
| C13 | C14 | P19 | O20 | 50.1° | 45.0° |
| C13 | C14 | P19 | O21 | 164.6° | 165.0° |
| C13 | C14 | P19 | O22 | 75.1° | 75.0° |
| C14 | C13 | H13 | H13A | 119.2° | 120.1° |
| P15 | C14 | P19 | H14 | 115.6° | 120.1° |
| C14 | P15 | O16 | O17 | 111.4° | 120.0° |
| C14 | P15 | O16 | O18 | 120.2° | 120.0° |
| C14 | P15 | O17 | O18 | 123.2° | 120.0° |
| P15 | C14 | P19 | O20 | 177.1° | 165.0° |
| P15 | C14 | P19 | O21 | 68.3° | 75.0° |
| P15 | C14 | P19 | O22 | 52.0° | 45.0° |
| P15 | C14 | C13 | H13 | 172.5° | 179.8° |
| P15 | C14 | C13 | H13A | 68.0° | 59.8° |
| P19 | C14 | P15 | O16 | 72.4° | 44.0° |
| P19 | C14 | P15 | O17 | 179.0° | 75.9° |
| P19 | C14 | P15 | O18 | 51.1° | 164.1° |
| C14 | P19 | O20 | O21 | 111.1° | 120.0° |
| C14 | P19 | O20 | O22 | 119.0° | 120.0° |
| C14 | P19 | O21 | O22 | 119.2° | 120.0° |
| P19 | C14 | C13 | H13 | 65.5° | 60.1° |
| P19 | C14 | C13 | H13A | 54.0° | 179.8° |
| O16 | P15 | O17 | O18 | 126.8° | 120.0° |
| O16 | P15 | C14 | H14 | 43.2° | 164.1° |
| O17 | P15 | C14 | H14 | 65.4° | 44.1° |
| O18 | P15 | C14 | H14 | 166.8° | 75.9° |
| O20 | P19 | O21 | O22 | 133.6° | 120.0° |
| O20 | P19 | C14 | H14 | 67.3° | 75.0° |
| O21 | P19 | C14 | H14 | 47.3° | 45.0° |
| O22 | P19 | C14 | H14 | 167.6° | 165.0° |
| H01 | C01 | H01A | H01B | 120.0° | 120.0° |
| H01 | C01 | C02 | H02 | 59.4° | 60.0° |
| H01 | C01 | C02 | H02A | 59.4° | 180.0° |
| H01A | C01 | C02 | H02 | 60.6° | 179.9° |
| H01A | C01 | C02 | H02A | 179.4° | 60.0° |
| H01B | C01 | C02 | H02 | 179.4° | 60.0° |
| H01B | C01 | C02 | H02A | 60.7° | 59.9° |
| H02 | C02 | C03 | H03 | 78.9° | 179.9° |
| H02 | C02 | C03 | H03A | 161.4° | 60.0° |
| H02A | C02 | C03 | H03 | 39.9° | 60.0° |
| H02A | C02 | C03 | H03A | 79.9° | 180.0° |
| H03 | C03 | C04 | H04 | 91.3° | 180.0° |
| H03 | C03 | C04 | H04A | 26.5° | 60.0° |
| H03A | C03 | C04 | H04 | 148.9° | 60.0° |
| H03A | C03 | C04 | H04A | 93.3° | NaN° |
| H04 | C04 | C05 | H05 | 134.5° | 180.0° |
| H04 | C04 | C05 | H05A | 12.6° | 60.0° |
| H04A | C04 | C05 | H05 | 107.7° | 60.1° |
| H04A | C04 | C05 | H05A | 130.3° | 180.0° |
| H05 | C05 | C06 | H06 | 164.1° | 179.9° |
| H05 | C05 | C06 | H06A | 45.1° | 60.1° |
| H05A | C05 | C06 | H06 | 74.0° | 60.0° |
| H05A | C05 | C06 | H06A | 167.1° | 180.0° |
| H06 | C06 | C07 | H07 | 164.8° | 180.0° |
| H06 | C06 | C07 | H07A | 75.9° | 60.0° |
| H06A | C06 | C07 | H07 | 45.9° | 60.0° |
| H06A | C06 | C07 | H07A | 165.1° | 180.0° |
| H09 | C09 | C10 | H10 | 0.1° | 0.2° |
| H13 | C13 | C14 | H14 | 50.0° | 59.8° |
| H13A | C13 | C14 | H14 | 169.5° | 60.2° |
