NADPH/NADP+ cofacto MASS O7 16.00 0.00 C1 12.01 0.00 C2 12.01 0.00 C3 12.01 0.00 C4 12.01 0.00 C5 12.01 0.00 C6 12.01 0.00 C7 12.01 0.00 N1 14.00 0.00 N7 14.00 0.00 H2 1.01 0.00 H5 1.01 0.00 H6 1.01 0.00 H7 1.01 0.00 H8 1.01 0.00 H4 1.01 0.00 H9 1.01 0.00 BOND C7-O7 593.175 1.23430 H1-C1 331.000 1.08060 C1-N1 337.000 1.45130 N1-C2 441.718 1.36990 N1-C6 397.161 1.40356 C2-H2 331.000 1.07150 C2-C3 565.118 1.33930 C3-C7 368.784 1.47200 C3-C4 317.000 1.51700 C7-N7 451.647 1.36240 N7-H7 434.000 0.99160 N7-H8 434.000 0.98680 C4-H4 331.000 1.08640 C4-H9 331.000 1.08640 C4-C5 317.000 1.50930 C5-H5 331.000 1.07270 C5-C6 565.094 1.32450 C6-H6 331.000 1.07160 CT-N1 337.000 1.49000 ANGL C1-N1-C2 80.000 122.429 C1-N1-C6 80.000 119.520 N1-C2-H2 35.000 113.919 N1-C2-C3 80.000 124.153 N1-C6-C5 80.000 122.483 N1-C6-H6 35.000 114.939 C2-C3-C7 75.000 122.976 C2-C3-C4 75.000 121.548 C2-N1-C6 80.000 118.051 H2-C2-C3 35.000 121.928 C3-C7-N7 80.000 120.250 C3-C7-O7 85.000 120.186 O7-C7-N7 80.000 119.564 C3-C4-H4 35.000 109.920 C3-C4-H9 35.000 109.920 C3-C4-C5 75.000 110.535 C7-N7-H8 35.000 117.262 C7-N7-H7 35.000 124.593 C7-C3-C4 75.000 115.476 H8-N7-H7 35.000 118.145 C4-C5-H5 35.000 117.625 C4-C5-C6 75.000 123.230 H4-C4-H9 35.000 105.202 H4-C4-C5 35.000 110.569 H9-C4-C5 35.000 110.569 C5-C6-H6 35.000 122.578 H5-C5-C6 35.000 119.145 CT-N1-C2 80.000 120.119 CT-N1-C6 80.000 120.181 HC-CT-N1 35.000 103.667 CT-CT-N1 80.000 114.062 OS-CT-HC 35.000 109.5 ! taken from parm91 OH-CT-HC 35.000 109.5 ! taken from parm91 OS-CT-N1 50.000 109.5 ! taken from parm91 DIHE X -C1-N1-X 6 0.000 180.000 2.000 X -N1-C2-X 4 6.939 180.000 2.000 X -N1-C6-X 4 3.986 180.000 2.000 X -C2-C3-X 4 28.675 180.000 2.000 X -C5-C6-X 4 29.742 180.000 2.000 X -C3-C7-X 4 8.00 180.000 2.000 X -C3-C4-X 8 0.000 0.000 3.000 X -C7-N7-X 4 7.596 180.000 2.000 X -C4-C5-X 8 0.000 180.000 2.000 X -CT-N1-X 6 0.000 0.000 3.000 C3-C4-C5-C6 1 0.0 180.0 2.0 C3-C4-C5-H5 1 0.0 180.0 2.0 IMPR X -X -N7-H8 4.0 180.000 2.000 X -X -C7-O7 18.193 180.000 2.000 X -X -C6-C5 8.0 180.000 2.000 NONB H2 1.54000 0.01000 H5 1.54000 0.01000 H6 1.54000 0.01000 H4 1.54000 0.01000 H9 1.54000 0.01000 H7 1.00000 0.02000 H8 1.00000 0.02000 O7 1.60000 0.20000 C2 1.85000 0.12000 C3 1.85000 0.12000 C5 1.85000 0.12000 C6 1.85000 0.12000 C7 1.85000 0.12000 C4 1.80000 0.06000 C1 1.80000 0.06000 N1 1.75000 0.16000 N7 1.75000 0.16000