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Summary Geometry Related PDB entries

795

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C7	C1	sing	1.48Å	1.45Å	Aromatic
C1	C6	doub	1.40Å	1.36Å	Aromatic
C1	C2	sing	1.40Å	1.36Å	Aromatic
C2	C3	doub	1.38Å	1.35Å	Aromatic
C2	H2	sing	1.08Å	1.08Å
C3	C4	sing	1.38Å	1.37Å	Aromatic
C3	H3	sing	1.08Å	1.08Å
N5	C4	doub	1.32Å	1.32Å	Aromatic
C4	H4	sing	1.08Å	1.08Å
C6	N5	sing	1.32Å	1.33Å	Aromatic
C6	H6	sing	1.08Å	1.08Å
N11	C7	doub	1.30Å	1.32Å	Aromatic
S8	C7	sing	1.76Å	1.71Å	Aromatic
C9	S8	sing	1.71Å	1.73Å	Aromatic
C10	C9	doub	1.37Å	1.41Å	Aromatic
C9	H9	sing	1.08Å	1.08Å
C12	C10	sing	1.46Å	1.55Å
C10	N11	sing	1.33Å	1.36Å	Aromatic
O13	C12	doub	1.21Å	1.42Å
C12	H12	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C7	C1	C6	117.3°	120.6°
C7	C1	C2	122.2°	120.6°
C1	C7	N11	127.4°	125.1°
C1	C7	S8	120.3°	125.2°
C6	C1	C2	120.5°	118.9°
C1	C6	N5	120.9°	120.6°
C1	C6	H6	119.5°	119.7°
C1	C2	C3	117.7°	118.3°
C1	C2	H2	121.1°	120.8°
C3	C2	H2	121.2°	120.9°
C2	C3	C4	120.7°	119.3°
C2	C3	H3	119.6°	120.3°
C4	C3	H3	119.7°	120.3°
C3	C4	N5	120.7°	121.0°
C3	C4	H4	119.6°	119.4°
N5	C4	H4	119.6°	119.5°
C4	N5	C6	119.4°	121.9°
N5	C6	H6	119.5°	119.7°
N11	C7	S8	112.2°	109.7°
C7	N11	C10	114.6°	115.9°
C7	S8	C9	91.4°	90.7°
S8	C9	C10	108.9°	109.0°
S8	C9	H9	125.6°	125.5°
C10	C9	H9	125.6°	125.5°
C9	C10	C12	126.6°	122.7°
C9	C10	N11	112.9°	114.7°
C12	C10	N11	120.5°	122.6°
C10	C12	O13	120.3°	119.9°
C10	C12	H12	119.8°	120.0°
O13	C12	H12	119.8°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C7	C1	C6	C2	178.3°	179.7°
C7	C1	C2	C3	179.0°	179.7°
C7	C1	C2	H2	1.0°	0.3°
C7	C1	C6	N5	178.9°	179.7°
C7	C1	C6	H6	1.1°	0.3°
C1	C7	N11	S8	176.7°	179.8°
C1	C7	S8	C9	177.1°	180.0°
C1	C7	N11	C10	178.2°	179.8°
C6	C1	C2	C3	0.8°	0.0°
C6	C1	C2	H2	179.2°	180.0°
C1	C6	N5	C4	0.3°	0.0°
C1	C6	N5	H6	180.0°	180.0°
C6	C1	C7	N11	8.6°	0.3°
C6	C1	C7	S8	174.9°	180.0°
C1	C2	C3	H2	180.0°	180.0°
C1	C2	C3	C4	0.8°	0.0°
C1	C2	C3	H3	179.2°	179.9°
C2	C1	C6	N5	0.5°	0.0°
C2	C1	C6	H6	179.5°	179.9°
C2	C1	C7	N11	169.7°	179.9°
C2	C1	C7	S8	6.8°	0.3°
C2	C3	C4	H3	180.0°	179.9°
C2	C3	C4	N5	0.5°	0.0°
C2	C3	C4	H4	179.5°	180.0°
H2	C2	C3	C4	179.2°	180.0°
H2	C2	C3	H3	0.8°	0.0°
C3	C4	N5	H4	180.0°	180.0°
C3	C4	N5	C6	0.3°	0.0°
H3	C3	C4	N5	179.4°	180.0°
H3	C3	C4	H4	0.6°	0.0°
C4	N5	C6	H6	179.7°	180.0°
H4	C4	N5	C6	179.7°	180.0°
N11	C7	S8	C9	0.1°	0.2°
C7	N11	C10	C9	2.5°	0.4°
C7	N11	C10	C12	179.7°	179.8°
C7	S8	C9	C10	1.2°	0.0°
C7	S8	C9	H9	178.8°	180.0°
S8	C7	N11	C10	1.5°	0.4°
S8	C9	C10	H9	180.0°	180.0°
S8	C9	C10	C12	179.3°	180.0°
S8	C9	C10	N11	2.2°	0.2°
C9	C10	C12	N11	176.8°	179.7°
C9	C10	C12	O13	99.7°	0.0°
C9	C10	C12	H12	80.3°	180.0°
H9	C9	C10	C12	0.8°	0.0°
H9	C9	C10	N11	177.8°	179.8°
C10	C12	O13	H12	180.0°	180.0°
N11	C10	C12	O13	83.4°	179.8°
N11	C10	C12	H12	96.6°	0.2°

226262

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