NBM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C23 | O24 | sing | 1.43Å | 1.40Å | |
| C23 | C21 | sing | 1.53Å | 1.56Å | |
| C16 | N15 | doub | 1.30Å | 1.36Å | Aromatic |
| C16 | N17 | sing | 1.36Å | 1.38Å | Aromatic |
| N15 | C14 | sing | 1.35Å | 1.39Å | Aromatic |
| O22 | C21 | sing | 1.44Å | 1.28Å | |
| O22 | C18 | sing | 1.44Å | 1.61Å | |
| C20 | C21 | sing | 1.54Å | 1.58Å | |
| C20 | C19 | sing | 1.55Å | 1.49Å | |
| C20 | O25 | sing | 1.43Å | 1.38Å | |
| N17 | C18 | sing | 1.46Å | 1.44Å | |
| N17 | C13 | sing | 1.37Å | 1.36Å | Aromatic |
| S08 | C09 | sing | 1.76Å | 1.83Å | |
| S08 | C07 | sing | 1.81Å | 1.81Å | |
| C19 | C18 | sing | 1.55Å | 1.34Å | |
| C19 | O26 | sing | 1.43Å | 1.48Å | |
| C14 | C13 | doub | 1.41Å | 1.39Å | Aromatic |
| C14 | C09 | sing | 1.41Å | 1.44Å | Aromatic |
| C01 | C02 | doub | 1.38Å | 1.37Å | Aromatic |
| C01 | C06 | sing | 1.38Å | 1.44Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.41Å | Aromatic |
| O29 | N27 | sing | 1.22Å | 1.24Å | |
| C13 | N12 | sing | 1.33Å | 1.37Å | Aromatic |
| C09 | N10 | doub | 1.33Å | 1.34Å | Aromatic |
| C07 | C06 | sing | 1.51Å | 1.57Å | |
| C06 | C05 | doub | 1.38Å | 1.38Å | Aromatic |
| C03 | N27 | sing | 1.48Å | 1.47Å | |
| C03 | C04 | doub | 1.38Å | 1.42Å | Aromatic |
| N27 | O28 | doub | 1.22Å | 1.24Å | |
| N10 | C11 | sing | 1.32Å | 1.36Å | Aromatic |
| N12 | C11 | doub | 1.32Å | 1.33Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.40Å | Aromatic |
| C01 | H011 | sing | 1.08Å | 1.08Å | |
| C02 | H021 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| O24 | H241 | sing | 0.97Å | 0.95Å | |
| O25 | H251 | sing | 0.97Å | 0.95Å | |
| O26 | H261 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O24 | C23 | C21 | 107.5° | 109.5° |
| O24 | C23 | H231 | 109.9° | 109.5° |
| O24 | C23 | H232 | 110.0° | 109.4° |
| C23 | O24 | H241 | 109.5° | 114.0° |
| C23 | C21 | O22 | 109.2° | 110.0° |
| C23 | C21 | C20 | 112.3° | 109.8° |
| C23 | C21 | H211 | 108.7° | 109.9° |
| C21 | C23 | H231 | 109.9° | 109.5° |
| C21 | C23 | H232 | 109.9° | 109.5° |
| N15 | C16 | N17 | 108.5° | 110.0° |
| C16 | N15 | C14 | 108.3° | 109.4° |
| N15 | C16 | H161 | 125.8° | 125.0° |
| C16 | N17 | C18 | 127.8° | 126.3° |
| C16 | N17 | C13 | 108.2° | 107.4° |
| N17 | C16 | H161 | 125.8° | 125.0° |
| N15 | C14 | C13 | 106.6° | 107.1° |
| N15 | C14 | C09 | 136.3° | 134.7° |
| C21 | O22 | C18 | 104.7° | 107.0° |
| O22 | C21 | C20 | 105.1° | 107.3° |
| O22 | C21 | H211 | 113.1° | 110.0° |
| O22 | C18 | N17 | 110.3° | 110.8° |
| O22 | C18 | C19 | 105.8° | 103.5° |
| O22 | C18 | H181 | 107.7° | 110.6° |
| C21 | C20 | C19 | 105.5° | 104.2° |
| C21 | C20 | O25 | 110.3° | 110.5° |
| C21 | C20 | H201 | 108.8° | 110.6° |
| C20 | C21 | H211 | 108.4° | 109.9° |
| C19 | C20 | O25 | 110.4° | 110.5° |
| C20 | C19 | C18 | 105.4° | 102.1° |
| C20 | C19 | O26 | 110.1° | 110.9° |
| C20 | C19 | H191 | 109.6° | 110.8° |
| C19 | C20 | H201 | 109.9° | 110.5° |
| O25 | C20 | H201 | 111.7° | 110.6° |
| C20 | O25 | H251 | 109.5° | 114.0° |
| C18 | N17 | C13 | 124.0° | 126.2° |
| N17 | C18 | C19 | 111.6° | 110.6° |
| N17 | C18 | H181 | 109.8° | 110.6° |
| N17 | C13 | C14 | 108.3° | 106.0° |
| N17 | C13 | N12 | 132.3° | 134.9° |
| C09 | S08 | C07 | 107.7° | 100.0° |
| S08 | C09 | C14 | 121.3° | 120.8° |
| S08 | C09 | N10 | 118.5° | 120.8° |
| S08 | C07 | C06 | 112.4° | 109.4° |
| S08 | C07 | H071 | 108.7° | 109.5° |
| S08 | C07 | H072 | 108.8° | 109.4° |
| C18 | C19 | O26 | 109.9° | 110.9° |
| C19 | C18 | H181 | 111.5° | 110.6° |
| C18 | C19 | H191 | 112.0° | 110.9° |
| O26 | C19 | H191 | 109.8° | 110.9° |
| C19 | O26 | H261 | 109.5° | 114.0° |
| C13 | C14 | C09 | 117.0° | 118.2° |
| C14 | C13 | N12 | 119.4° | 119.1° |
| C14 | C09 | N10 | 120.2° | 118.4° |
| C02 | C01 | C06 | 120.2° | 120.0° |
| C01 | C02 | C03 | 120.4° | 120.0° |
| C02 | C01 | H011 | 119.9° | 120.0° |
| C01 | C02 | H021 | 119.8° | 120.0° |
| C01 | C06 | C07 | 120.3° | 120.0° |
| C01 | C06 | C05 | 119.5° | 120.0° |
| C06 | C01 | H011 | 119.9° | 120.0° |
| C02 | C03 | N27 | 119.5° | 120.0° |
| C02 | C03 | C04 | 119.6° | 120.0° |
| C03 | C02 | H021 | 119.8° | 119.9° |
| O29 | N27 | C03 | 119.9° | 120.0° |
| O29 | N27 | O28 | 119.5° | 120.0° |
| C13 | N12 | C11 | 122.0° | 120.7° |
| C09 | N10 | C11 | 120.7° | 121.2° |
| C07 | C06 | C05 | 120.2° | 119.9° |
| C06 | C07 | H071 | 108.7° | 109.5° |
| C06 | C07 | H072 | 108.7° | 109.5° |
| C06 | C05 | C04 | 120.3° | 120.0° |
| C06 | C05 | H051 | 119.9° | 120.0° |
| N27 | C03 | C04 | 120.9° | 120.0° |
| C03 | N27 | O28 | 120.5° | 120.0° |
| C03 | C04 | C05 | 120.0° | 120.0° |
| C03 | C04 | H041 | 120.0° | 120.0° |
| N10 | C11 | N12 | 120.8° | 122.4° |
| N10 | C11 | H111 | 119.6° | 118.8° |
| N12 | C11 | H111 | 119.6° | 118.7° |
| C05 | C04 | H041 | 120.0° | 120.0° |
| C04 | C05 | H051 | 119.8° | 119.9° |
| H071 | C07 | H072 | 109.5° | 109.4° |
| H231 | C23 | H232 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O24 | C23 | C21 | H231 | 119.7° | 120.0° |
| O24 | C23 | C21 | H232 | 119.7° | 120.0° |
| O24 | C23 | C21 | O22 | 58.7° | 67.2° |
| O24 | C23 | C21 | C20 | 174.9° | 175.0° |
| O24 | C23 | C21 | H211 | 65.1° | 54.0° |
| O24 | C23 | H231 | H232 | 120.9° | 119.9° |
| C23 | C21 | O22 | C20 | 120.7° | 119.4° |
| C23 | C21 | O22 | H211 | 121.2° | 121.2° |
| C23 | C21 | O22 | C18 | 151.6° | 146.0° |
| C23 | C21 | C20 | H211 | 120.2° | 121.0° |
| C23 | C21 | C20 | C19 | 135.2° | 121.6° |
| C23 | C21 | C20 | O25 | 105.6° | 119.8° |
| C23 | C21 | C20 | H201 | 17.3° | 2.9° |
| C21 | C23 | H231 | H232 | 120.9° | 120.1° |
| C21 | C23 | O24 | H241 | 180.0° | 180.0° |
| N15 | C16 | N17 | H161 | 180.0° | 180.0° |
| N15 | C16 | N17 | C18 | 179.9° | 180.0° |
| N15 | C16 | N17 | C13 | 0.4° | 0.0° |
| C16 | N15 | C14 | C13 | 0.3° | 0.0° |
| C16 | N15 | C14 | C09 | 180.0° | 180.0° |
| N17 | C16 | N15 | C14 | 0.4° | 0.0° |
| C16 | N17 | C18 | O22 | 49.9° | 21.3° |
| C16 | N17 | C18 | C13 | 179.6° | 180.0° |
| C16 | N17 | C18 | C19 | 67.4° | 92.9° |
| C16 | N17 | C13 | C14 | 0.2° | 0.0° |
| C16 | N17 | C13 | N12 | 180.0° | 180.0° |
| C16 | N17 | C18 | H181 | 168.5° | 144.3° |
| N15 | C14 | C13 | N17 | 0.0° | 0.0° |
| N15 | C14 | C09 | S08 | 0.2° | 0.3° |
| N15 | C14 | C13 | C09 | 179.8° | 180.0° |
| N15 | C14 | C13 | N12 | 179.8° | 180.0° |
| N15 | C14 | C09 | N10 | 179.5° | 180.0° |
| C14 | N15 | C16 | H161 | 179.6° | 180.0° |
| O22 | C21 | C20 | H211 | 121.2° | 119.5° |
| O22 | C21 | C20 | C19 | 16.6° | 2.1° |
| O22 | C21 | C20 | O25 | 135.8° | 120.7° |
| C21 | O22 | C18 | N17 | 160.1° | 158.6° |
| C21 | O22 | C18 | C19 | 39.2° | 40.1° |
| C21 | O22 | C18 | H181 | 80.1° | 78.4° |
| O22 | C21 | C20 | H201 | 101.3° | 116.6° |
| O22 | C21 | C23 | H231 | 61.0° | 172.9° |
| O22 | C21 | C23 | H232 | 178.4° | 52.8° |
| C18 | O22 | C21 | C20 | 30.9° | 26.6° |
| O22 | C18 | C19 | C20 | 26.3° | 37.0° |
| O22 | C18 | N17 | C19 | 117.3° | 114.1° |
| O22 | C18 | N17 | H181 | 118.6° | 123.0° |
| O22 | C18 | N17 | C13 | 129.7° | 158.8° |
| O22 | C18 | C19 | H181 | 116.8° | 118.5° |
| O22 | C18 | C19 | O26 | 144.8° | 155.2° |
| O22 | C18 | C19 | H191 | 92.9° | 81.1° |
| C18 | O22 | C21 | H211 | 87.3° | 92.8° |
| C21 | C20 | C19 | O25 | 119.1° | 118.6° |
| C21 | C20 | C19 | H201 | 117.1° | 118.7° |
| C21 | C20 | O25 | H201 | 121.1° | 122.7° |
| C21 | C20 | C19 | C18 | 9.0° | 20.8° |
| C21 | C20 | C19 | O26 | 127.4° | 139.1° |
| C21 | C20 | C19 | H191 | 111.7° | 97.4° |
| C20 | C21 | C23 | H231 | 55.2° | 55.0° |
| C20 | C21 | C23 | H232 | 65.4° | 65.0° |
| C21 | C20 | O25 | H251 | 180.0° | 61.5° |
| C19 | C20 | O25 | H201 | 122.7° | 122.6° |
| C20 | C19 | C18 | N17 | 146.3° | 155.6° |
| C20 | C19 | C18 | O26 | 118.5° | 118.2° |
| C20 | C19 | C18 | H191 | 119.1° | 118.1° |
| C20 | C19 | O26 | H191 | 120.8° | 123.6° |
| C20 | C19 | C18 | H181 | 90.6° | 81.5° |
| C19 | C20 | C21 | H211 | 104.6° | 117.4° |
| C19 | C20 | O25 | H251 | 63.7° | 176.2° |
| C20 | C19 | O26 | H261 | 180.0° | 67.3° |
| O25 | C20 | C19 | C18 | 110.2° | 97.8° |
| O25 | C20 | C19 | O26 | 8.3° | 20.4° |
| O25 | C20 | C19 | H191 | 129.1° | 144.0° |
| O25 | C20 | C21 | H211 | 14.6° | 1.2° |
| N17 | C18 | C19 | H181 | 123.1° | 122.9° |
| N17 | C18 | C19 | O26 | 95.2° | 86.2° |
| C18 | N17 | C13 | C14 | 179.9° | 180.0° |
| C18 | N17 | C13 | N12 | 0.3° | 0.0° |
| C18 | N17 | C16 | H161 | 0.1° | 0.0° |
| N17 | C18 | C19 | H191 | 27.1° | 37.5° |
| C13 | N17 | C18 | C19 | 113.0° | 87.1° |
| N17 | C13 | C14 | N12 | 179.8° | 180.0° |
| N17 | C13 | C14 | C09 | 179.8° | 180.0° |
| N17 | C13 | N12 | C11 | 179.6° | 180.0° |
| C13 | N17 | C16 | H161 | 179.6° | 180.0° |
| C13 | N17 | C18 | H181 | 11.1° | 35.8° |
| S08 | C09 | C14 | C13 | 179.4° | 179.7° |
| S08 | C09 | C14 | N10 | 179.2° | 179.7° |
| C09 | S08 | C07 | C06 | 106.3° | 179.9° |
| S08 | C09 | N10 | C11 | 179.6° | 179.7° |
| C09 | S08 | C07 | H071 | 14.2° | 60.0° |
| C09 | S08 | C07 | H072 | 133.3° | 60.0° |
| C07 | S08 | C09 | C14 | 178.7° | 179.7° |
| S08 | C07 | C06 | C01 | 61.1° | 90.0° |
| C07 | S08 | C09 | N10 | 2.1° | 0.0° |
| S08 | C07 | C06 | H071 | 120.4° | 120.0° |
| S08 | C07 | C06 | H072 | 120.5° | 120.0° |
| S08 | C07 | C06 | C05 | 119.5° | 90.0° |
| S08 | C07 | H071 | H072 | 118.7° | 120.0° |
| C18 | C19 | O26 | H191 | 123.6° | 123.7° |
| C18 | C19 | C20 | H201 | 126.1° | 139.6° |
| C18 | C19 | O26 | H261 | 64.4° | 180.0° |
| O26 | C19 | C18 | H181 | 28.0° | 36.7° |
| O26 | C19 | C20 | H201 | 115.4° | 102.2° |
| C13 | C14 | C09 | N10 | 0.2° | 0.0° |
| C14 | C13 | N12 | C11 | 0.2° | 0.0° |
| C09 | C14 | C13 | N12 | 0.0° | 0.0° |
| C14 | C09 | N10 | C11 | 0.3° | 0.0° |
| C02 | C01 | C06 | H011 | 180.0° | 179.7° |
| C01 | C02 | C03 | H021 | 180.0° | 180.0° |
| C02 | C01 | C06 | C07 | 179.8° | 180.0° |
| C02 | C01 | C06 | C05 | 0.4° | 0.0° |
| C01 | C02 | C03 | N27 | 179.6° | 179.9° |
| C01 | C02 | C03 | C04 | 0.4° | 0.0° |
| C06 | C01 | C02 | C03 | 0.0° | NaN° |
| C01 | C06 | C07 | C05 | 179.3° | 180.0° |
| C01 | C06 | C05 | C04 | 0.5° | 0.1° |
| C06 | C01 | C02 | H021 | 179.9° | 180.0° |
| C01 | C06 | C05 | H051 | 179.5° | 180.0° |
| C01 | C06 | C07 | H071 | 178.4° | 150.0° |
| C01 | C06 | C07 | H072 | 59.3° | 30.0° |
| C02 | C03 | N27 | O29 | 0.5° | 180.0° |
| C02 | C03 | N27 | C04 | 179.2° | 179.9° |
| C02 | C03 | N27 | O28 | 179.8° | 0.0° |
| C02 | C03 | C04 | C05 | 0.4° | 0.1° |
| C03 | C02 | C01 | H011 | 180.0° | 179.7° |
| C02 | C03 | C04 | H041 | 179.7° | 180.0° |
| O29 | N27 | C03 | O28 | 179.7° | 180.0° |
| O29 | N27 | C03 | C04 | 179.7° | 0.0° |
| C13 | N12 | C11 | N10 | 0.0° | 0.0° |
| C13 | N12 | C11 | H111 | 180.0° | 180.0° |
| C09 | N10 | C11 | N12 | 0.2° | 0.0° |
| C09 | N10 | C11 | H111 | 179.8° | 180.0° |
| C07 | C06 | C05 | C04 | 179.8° | 180.0° |
| C07 | C06 | C01 | H011 | 0.2° | 0.3° |
| C07 | C06 | C05 | H051 | 0.1° | 0.0° |
| C06 | C07 | H071 | H072 | 118.6° | 120.0° |
| C06 | C05 | C04 | C03 | 0.1° | 0.1° |
| C06 | C05 | C04 | H051 | 180.0° | 179.9° |
| C05 | C06 | C01 | H011 | 179.6° | 179.6° |
| C06 | C05 | C04 | H041 | 179.9° | 180.0° |
| C05 | C06 | C07 | H071 | 0.9° | 30.0° |
| C05 | C06 | C07 | H072 | 120.0° | 150.0° |
| N27 | C03 | C04 | C05 | 179.5° | 180.0° |
| N27 | C03 | C02 | H021 | 0.4° | 0.0° |
| N27 | C03 | C04 | H041 | 0.5° | 0.1° |
| C04 | C03 | N27 | O28 | 0.6° | 180.0° |
| C03 | C04 | C05 | H041 | 180.0° | 179.9° |
| C04 | C03 | C02 | H021 | 179.6° | 179.9° |
| C03 | C04 | C05 | H051 | 179.9° | 180.0° |
| N10 | C11 | N12 | H111 | 180.0° | 180.0° |
| H011 | C01 | C02 | H021 | 0.0° | 0.4° |
| H041 | C04 | C05 | H051 | 0.1° | 0.0° |
| H181 | C18 | C19 | H191 | 150.3° | 160.4° |
| H191 | C19 | C20 | H201 | 5.4° | 21.4° |
| H191 | C19 | O26 | H261 | 59.2° | 56.3° |
| H201 | C20 | C21 | H211 | 137.5° | 123.9° |
| H201 | C20 | O25 | H251 | 58.9° | 61.2° |
| H211 | C21 | C23 | H231 | 175.2° | 65.9° |
| H211 | C21 | C23 | H232 | 54.6° | 174.0° |
| H231 | C23 | O24 | H241 | 60.3° | 60.0° |
| H232 | C23 | O24 | H241 | 60.3° | 60.0° |
