29T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C00 | doub | 1.38Å | 1.41Å | Aromatic |
| C01 | C02 | sing | 1.38Å | 1.41Å | Aromatic |
| C00 | C05 | sing | 1.39Å | 1.42Å | Aromatic |
| C02 | C03 | doub | 1.38Å | 1.41Å | Aromatic |
| O0Q | C0K | doub | 1.22Å | 1.23Å | |
| C0D | O0B | sing | 1.43Å | 1.43Å | |
| C0D | C0E | sing | 1.53Å | 1.55Å | |
| C05 | O0B | sing | 1.36Å | 1.38Å | |
| C05 | C04 | doub | 1.39Å | 1.43Å | Aromatic |
| C03 | C04 | sing | 1.39Å | 1.42Å | Aromatic |
| C0K | N0M | sing | 1.35Å | 1.36Å | |
| C0K | N0H | sing | 1.35Å | 1.38Å | |
| C0E | N0H | sing | 1.46Å | 1.49Å | |
| C04 | O0A | sing | 1.36Å | 1.38Å | |
| N0M | C0N | sing | 1.35Å | 1.35Å | |
| N0H | C0P | sing | 1.37Å | 1.43Å | |
| O0A | C0C | sing | 1.36Å | 1.38Å | |
| C0N | O0S | doub | 1.22Å | 1.23Å | |
| C0N | C0O | sing | 1.42Å | 1.46Å | |
| C0P | C0O | doub | 1.35Å | 1.36Å | |
| C0Z | C0C | doub | 1.36Å | 1.43Å | Aromatic |
| C0Z | C0Y | sing | 1.41Å | 1.45Å | Aromatic |
| C0C | C0V | sing | 1.42Å | 1.44Å | Aromatic |
| C0Y | C0X | doub | 1.35Å | 1.36Å | Aromatic |
| C0V | N0W | sing | 1.38Å | 1.40Å | Aromatic |
| C0V | C10 | doub | 1.38Å | 1.43Å | Aromatic |
| C0X | N0W | sing | 1.38Å | 1.38Å | Aromatic |
| N0W | C11 | sing | 1.36Å | 1.38Å | Aromatic |
| C10 | C14 | sing | 1.41Å | 1.41Å | Aromatic |
| C11 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C16 | sing | 1.43Å | 1.45Å | |
| C16 | N19 | trip | 1.14Å | 1.15Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C00 | H3 | sing | 1.08Å | 1.08Å | |
| C01 | H4 | sing | 1.08Å | 1.08Å | |
| C02 | H5 | sing | 1.08Å | 1.08Å | |
| C03 | H6 | sing | 1.08Å | 1.08Å | |
| C0X | H7 | sing | 1.08Å | 1.08Å | |
| C0Y | H8 | sing | 1.08Å | 1.08Å | |
| C0Z | H9 | sing | 1.08Å | 1.08Å | |
| C0D | H10 | sing | 1.09Å | 1.10Å | |
| C0D | H11 | sing | 1.09Å | 1.10Å | |
| C0E | H12 | sing | 1.09Å | 1.10Å | |
| C0E | H13 | sing | 1.09Å | 1.10Å | |
| N0M | H14 | sing | 0.97Å | 1.00Å | |
| C0O | H15 | sing | 1.08Å | 1.08Å | |
| C0P | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C00 | C01 | C02 | 121.0° | 120.1° |
| C01 | C00 | C05 | 119.5° | 120.0° |
| C01 | C00 | H3 | 120.3° | 120.0° |
| C00 | C01 | H4 | 119.5° | 119.9° |
| C01 | C02 | C03 | 120.1° | 120.2° |
| C02 | C01 | H4 | 119.5° | 119.9° |
| C01 | C02 | H5 | 120.0° | 119.9° |
| C00 | C05 | O0B | 123.0° | 120.0° |
| C00 | C05 | C04 | 119.6° | 119.9° |
| C05 | C00 | H3 | 120.2° | 120.0° |
| C02 | C03 | C04 | 119.6° | 120.0° |
| C03 | C02 | H5 | 120.0° | 119.9° |
| C02 | C03 | H6 | 120.2° | 120.0° |
| O0Q | C0K | N0M | 119.5° | 119.6° |
| O0Q | C0K | N0H | 124.1° | 119.5° |
| O0B | C0D | C0E | 106.6° | 109.5° |
| C0D | O0B | C05 | 122.0° | 117.0° |
| O0B | C0D | H10 | 110.2° | 109.4° |
| O0B | C0D | H11 | 110.2° | 109.5° |
| C0D | C0E | N0H | 115.8° | 109.5° |
| C0E | C0D | H10 | 110.2° | 109.4° |
| C0E | C0D | H11 | 110.2° | 109.5° |
| C0D | C0E | H12 | 107.9° | 109.5° |
| C0D | C0E | H13 | 107.9° | 109.5° |
| O0B | C05 | C04 | 117.4° | 120.1° |
| C05 | C04 | C03 | 120.3° | 119.9° |
| C05 | C04 | O0A | 119.8° | 120.1° |
| C03 | C04 | O0A | 119.9° | 120.1° |
| C04 | C03 | H6 | 120.2° | 120.0° |
| N0M | C0K | N0H | 116.3° | 120.9° |
| C0K | N0M | C0N | 128.1° | 120.2° |
| C0K | N0M | H14 | 116.0° | 119.9° |
| C0K | N0H | C0E | 124.8° | 119.7° |
| C0K | N0H | C0P | 120.2° | 120.6° |
| C0E | N0H | C0P | 114.9° | 119.7° |
| N0H | C0E | H12 | 107.9° | 109.5° |
| N0H | C0E | H13 | 107.9° | 109.5° |
| C04 | O0A | C0C | 120.5° | 118.0° |
| N0M | C0N | O0S | 121.3° | 120.3° |
| N0M | C0N | C0O | 115.0° | 119.4° |
| C0N | N0M | H14 | 116.0° | 119.9° |
| N0H | C0P | C0O | 121.0° | 119.7° |
| N0H | C0P | H16 | 119.5° | 120.2° |
| O0A | C0C | C0Z | 124.8° | 120.3° |
| O0A | C0C | C0V | 116.4° | 120.4° |
| O0S | C0N | C0O | 123.8° | 120.3° |
| C0N | C0O | C0P | 119.4° | 119.1° |
| C0N | C0O | H15 | 120.3° | 120.4° |
| C0P | C0O | H15 | 120.3° | 120.5° |
| C0O | C0P | H16 | 119.5° | 120.2° |
| C0C | C0Z | C0Y | 121.4° | 119.6° |
| C0Z | C0C | C0V | 118.8° | 119.3° |
| C0C | C0Z | H9 | 119.3° | 120.2° |
| C0Z | C0Y | C0X | 118.7° | 120.6° |
| C0Z | C0Y | H8 | 120.6° | 119.7° |
| C0Y | C0Z | H9 | 119.3° | 120.1° |
| C0C | C0V | N0W | 115.4° | 119.8° |
| C0C | C0V | C10 | 137.8° | 132.0° |
| C0Y | C0X | N0W | 119.2° | 120.8° |
| C0Y | C0X | H7 | 120.4° | 119.5° |
| C0X | C0Y | H8 | 120.7° | 119.6° |
| N0W | C0V | C10 | 106.8° | 108.2° |
| C0V | N0W | C0X | 126.4° | 119.9° |
| C0V | N0W | C11 | 108.9° | 108.9° |
| C0V | C10 | C14 | 107.0° | 107.0° |
| C0V | C10 | H1 | 126.5° | 126.5° |
| C0X | N0W | C11 | 124.6° | 131.3° |
| N0W | C0X | H7 | 120.4° | 119.6° |
| N0W | C11 | C14 | 108.8° | 108.6° |
| N0W | C11 | H2 | 125.6° | 125.7° |
| C10 | C14 | C11 | 108.4° | 107.3° |
| C10 | C14 | C16 | 122.7° | 126.4° |
| C14 | C10 | H1 | 126.5° | 126.5° |
| C11 | C14 | C16 | 128.9° | 126.3° |
| C14 | C11 | H2 | 125.6° | 125.7° |
| C14 | C16 | N19 | 179.1° | 179.9° |
| H10 | C0D | H11 | 109.5° | 109.5° |
| H12 | C0E | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C00 | C01 | C02 | H4 | 180.0° | 180.0° |
| C01 | C00 | C05 | H3 | 180.0° | 179.8° |
| C00 | C01 | C02 | C03 | 0.2° | 0.0° |
| C01 | C00 | C05 | O0B | 179.9° | 179.7° |
| C01 | C00 | C05 | C04 | 0.1° | 0.0° |
| C00 | C01 | C02 | H5 | 179.8° | 180.0° |
| C02 | C01 | C00 | C05 | 0.3° | 0.1° |
| C01 | C02 | C03 | H5 | 180.0° | 179.9° |
| C01 | C02 | C03 | C04 | 0.1° | 0.0° |
| C02 | C01 | C00 | H3 | 179.7° | 179.7° |
| C01 | C02 | C03 | H6 | 180.0° | 179.9° |
| C00 | C05 | O0B | C0D | 4.2° | 0.0° |
| C00 | C05 | O0B | C04 | 179.8° | 179.7° |
| C00 | C05 | C04 | C03 | 0.2° | 0.0° |
| C00 | C05 | C04 | O0A | 179.8° | 180.0° |
| C05 | C00 | C01 | H4 | 179.7° | 180.0° |
| C02 | C03 | C04 | C05 | 0.2° | 0.0° |
| C02 | C03 | C04 | H6 | 180.0° | 179.9° |
| C02 | C03 | C04 | O0A | 179.9° | 180.0° |
| C03 | C02 | C01 | H4 | 179.8° | 180.0° |
| O0Q | C0K | N0M | N0H | 179.7° | 180.0° |
| O0Q | C0K | N0H | C0E | 0.1° | 0.0° |
| O0Q | C0K | N0M | C0N | 180.0° | 180.0° |
| O0Q | C0K | N0H | C0P | 179.9° | 179.8° |
| O0Q | C0K | N0M | H14 | 0.0° | 0.0° |
| O0B | C0D | C0E | H10 | 119.6° | 119.9° |
| O0B | C0D | C0E | H11 | 119.6° | 120.0° |
| C0D | O0B | C05 | C04 | 176.0° | 179.7° |
| O0B | C0D | C0E | N0H | 51.1° | 65.0° |
| O0B | C0D | H10 | H11 | 121.3° | 120.0° |
| O0B | C0D | C0E | H12 | 69.9° | 175.0° |
| O0B | C0D | C0E | H13 | 172.0° | 55.0° |
| C0E | C0D | O0B | C05 | 159.4° | 180.0° |
| C0D | C0E | N0H | C0K | 86.4° | 89.7° |
| C0D | C0E | N0H | H12 | 120.9° | 120.0° |
| C0D | C0E | N0H | H13 | 120.9° | 120.0° |
| C0D | C0E | N0H | C0P | 93.6° | 90.0° |
| C0E | C0D | H10 | H11 | 121.3° | 120.0° |
| C0D | C0E | H12 | H13 | 117.1° | 120.0° |
| O0B | C05 | C04 | C03 | 179.7° | 179.7° |
| O0B | C05 | C04 | O0A | 0.0° | 0.2° |
| O0B | C05 | C00 | H3 | 0.1° | 0.0° |
| C05 | O0B | C0D | H10 | 81.1° | 60.0° |
| C05 | O0B | C0D | H11 | 39.8° | 60.0° |
| C05 | C04 | C03 | O0A | 179.7° | 179.9° |
| C05 | C04 | O0A | C0C | 104.4° | 174.2° |
| C04 | C05 | C00 | H3 | 179.9° | 179.7° |
| C05 | C04 | C03 | H6 | 179.8° | 180.0° |
| C03 | C04 | O0A | C0C | 76.0° | 5.7° |
| C04 | C03 | C02 | H5 | 180.0° | 179.9° |
| N0M | C0K | N0H | C0E | 179.8° | 180.0° |
| C0K | N0M | C0N | H14 | 180.0° | 180.0° |
| N0M | C0K | N0H | C0P | 0.2° | 0.3° |
| C0K | N0M | C0N | O0S | 180.0° | 180.0° |
| C0K | N0M | C0N | C0O | 0.1° | 0.0° |
| C0K | N0H | C0E | C0P | 180.0° | 179.7° |
| N0H | C0K | N0M | C0N | 0.3° | 0.0° |
| C0K | N0H | C0P | C0O | 0.0° | 0.5° |
| C0K | N0H | C0E | H12 | 152.7° | 150.3° |
| C0K | N0H | C0E | H13 | 34.5° | 30.3° |
| N0H | C0K | N0M | H14 | 179.8° | 180.0° |
| C0K | N0H | C0P | H16 | 180.0° | 179.7° |
| C0E | N0H | C0P | C0O | 180.0° | 179.7° |
| N0H | C0E | C0D | H10 | 170.7° | 55.0° |
| N0H | C0E | C0D | H11 | 68.5° | 175.0° |
| N0H | C0E | H12 | H13 | 117.1° | 120.0° |
| C0E | N0H | C0P | H16 | 0.0° | 0.0° |
| C04 | O0A | C0C | C0Z | 30.1° | 113.1° |
| C04 | O0A | C0C | C0V | 149.4° | 67.0° |
| O0A | C04 | C03 | H6 | 0.1° | 0.1° |
| N0M | C0N | O0S | C0O | 180.0° | 180.0° |
| N0M | C0N | C0O | C0P | 0.2° | 0.2° |
| N0M | C0N | C0O | H15 | 179.8° | 180.0° |
| N0H | C0P | C0O | C0N | 0.2° | 0.5° |
| N0H | C0P | C0O | H16 | 180.0° | 179.8° |
| C0P | N0H | C0E | H12 | 27.3° | 30.0° |
| C0P | N0H | C0E | H13 | 145.5° | 150.0° |
| N0H | C0P | C0O | H15 | 179.7° | 179.7° |
| O0A | C0C | C0Z | C0V | 179.5° | 179.9° |
| O0A | C0C | C0Z | C0Y | 179.8° | 180.0° |
| O0A | C0C | C0V | N0W | 179.7° | 180.0° |
| O0A | C0C | C0V | C10 | 0.3° | 0.1° |
| O0A | C0C | C0Z | H9 | 0.2° | 0.0° |
| O0S | C0N | C0O | C0P | 179.8° | 179.8° |
| O0S | C0N | N0M | H14 | 0.0° | 0.0° |
| O0S | C0N | C0O | H15 | 0.2° | 0.1° |
| C0N | C0O | C0P | H15 | 180.0° | 179.8° |
| C0O | C0N | N0M | H14 | 180.0° | 180.0° |
| C0N | C0O | C0P | H16 | 179.8° | 179.8° |
| C0C | C0Z | C0Y | H9 | 180.0° | 180.0° |
| C0C | C0Z | C0Y | C0X | 0.3° | 0.1° |
| C0Z | C0C | C0V | N0W | 0.1° | 0.1° |
| C0Z | C0C | C0V | C10 | 179.8° | 180.0° |
| C0C | C0Z | C0Y | H8 | 179.8° | 180.0° |
| C0Y | C0Z | C0C | C0V | 0.3° | 0.1° |
| C0Z | C0Y | C0X | H8 | 180.0° | 179.9° |
| C0Z | C0Y | C0X | N0W | 0.0° | 0.0° |
| C0Z | C0Y | C0X | H7 | 179.9° | 180.0° |
| C0C | C0V | N0W | C10 | 180.0° | 179.9° |
| C0C | C0V | N0W | C0X | 0.1° | 0.0° |
| C0C | C0V | N0W | C11 | 179.9° | 179.7° |
| C0C | C0V | C10 | C14 | 179.7° | 180.0° |
| C0C | C0V | C10 | H1 | 0.3° | 0.4° |
| C0V | C0C | C0Z | H9 | 179.7° | 179.9° |
| C0Y | C0X | N0W | C0V | 0.2° | 0.0° |
| C0Y | C0X | N0W | H7 | 180.0° | 179.9° |
| C0Y | C0X | N0W | C11 | 179.9° | 179.6° |
| C0X | C0Y | C0Z | H9 | 179.7° | 180.0° |
| C0V | N0W | C0X | C11 | 179.7° | 179.6° |
| N0W | C0V | C10 | C14 | 0.3° | 0.0° |
| C0V | N0W | C11 | C14 | 0.5° | 0.5° |
| N0W | C0V | C10 | H1 | 179.7° | 179.7° |
| C0V | N0W | C11 | H2 | 179.5° | 180.0° |
| C0V | N0W | C0X | H7 | 179.9° | 179.9° |
| C10 | C0V | N0W | C0X | 179.9° | 180.0° |
| C10 | C0V | N0W | C11 | 0.1° | 0.3° |
| C0V | C10 | C14 | H1 | 180.0° | 179.7° |
| C0V | C10 | C14 | C11 | 0.6° | 0.3° |
| C0V | C10 | C14 | C16 | 178.7° | 179.8° |
| C0X | N0W | C11 | C14 | 179.7° | 179.9° |
| C0X | N0W | C11 | H2 | 0.3° | 0.4° |
| N0W | C0X | C0Y | H8 | 180.0° | 180.0° |
| N0W | C11 | C14 | C10 | 0.7° | 0.5° |
| N0W | C11 | C14 | H2 | 180.0° | 179.5° |
| N0W | C11 | C14 | C16 | 178.6° | 179.6° |
| C11 | N0W | C0X | H7 | 0.1° | 0.3° |
| C10 | C14 | C11 | C16 | 177.9° | 179.9° |
| C10 | C14 | C16 | N19 | 54.4° | 35.3° |
| C10 | C14 | C11 | H2 | 179.3° | 180.0° |
| C11 | C14 | C16 | N19 | 123.2° | 144.8° |
| C11 | C14 | C10 | H1 | 179.4° | 180.0° |
| C16 | C14 | C10 | H1 | 1.4° | 0.1° |
| C16 | C14 | C11 | H2 | 1.4° | 0.1° |
| H3 | C00 | C01 | H4 | 0.3° | 0.3° |
| H4 | C01 | C02 | H5 | 0.2° | 0.0° |
| H5 | C02 | C03 | H6 | 0.0° | 0.0° |
| H7 | C0X | C0Y | H8 | 0.0° | 0.1° |
| H8 | C0Y | C0Z | H9 | 0.3° | 0.0° |
| H10 | C0D | C0E | H12 | 49.7° | 65.0° |
| H10 | C0D | C0E | H13 | 68.4° | 175.0° |
| H11 | C0D | C0E | H12 | 170.6° | 55.0° |
| H11 | C0D | C0E | H13 | 52.5° | 65.0° |
| H15 | C0O | C0P | H16 | 0.2° | 0.1° |
