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Summary Geometry Related PDB entries

WVI

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C6	sing	1.51Å	1.50Å
N3	C4	sing	1.39Å	1.33Å
C4	C5	doub	1.39Å	1.44Å	Aromatic
C4	N	sing	1.35Å	1.36Å	Aromatic
C5	C6	sing	1.41Å	1.39Å	Aromatic
C5	C10	sing	1.48Å	1.47Å
C6	N7	doub	1.31Å	1.34Å	Aromatic
N7	N	sing	1.40Å	1.36Å	Aromatic
C9	C10	doub	1.35Å	1.42Å	Aromatic
C9	C13	sing	1.38Å	1.42Å	Aromatic
C10	S11	sing	1.76Å	1.72Å	Aromatic
S11	C12	sing	1.76Å	1.72Å	Aromatic
C12	C13	doub	1.33Å	1.35Å	Aromatic
C1	H11C	sing	1.09Å	1.10Å
C1	H12C	sing	1.09Å	1.10Å
C1	H13C	sing	1.09Å	1.10Å
N3	H31N	sing	0.97Å	1.00Å
N3	H32N	sing	0.97Å	1.00Å
N	H	sing	0.97Å	1.00Å
C9	H9	sing	1.08Å	1.08Å
C13	H13	sing	1.08Å	1.08Å
C12	H12	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C6	C5	131.1°	125.9°
C1	C6	N7	121.9°	125.8°
C6	C1	H11C	109.5°	109.5°
C6	C1	H12C	109.5°	109.5°
C6	C1	H13C	109.5°	109.5°
N3	C4	C5	127.7°	126.4°
N3	C4	N	124.2°	126.4°
C4	N3	H31N	109.5°	120.0°
C4	N3	H32N	109.5°	120.0°
C5	C4	N	108.1°	107.2°
C4	C5	C6	106.2°	107.2°
C4	C5	C10	125.6°	126.4°
C4	N	N7	106.4°	108.3°
C4	N	H	126.8°	125.8°
C6	C5	C10	128.2°	126.4°
C5	C6	N7	107.0°	108.3°
C5	C10	C9	126.4°	125.3°
C5	C10	S11	123.0°	125.3°
C6	N7	N	112.3°	109.0°
N7	N	H	126.8°	125.9°
C10	C9	C13	111.6°	114.7°
C9	C10	S11	110.6°	109.4°
C10	C9	H9	124.2°	122.7°
C9	C13	C12	113.1°	115.1°
C13	C9	H9	124.2°	122.7°
C9	C13	H13	123.5°	122.4°
C10	S11	C12	91.9°	91.1°
S11	C12	C13	112.9°	109.8°
S11	C12	H12	123.6°	125.2°
C12	C13	H13	123.4°	122.5°
C13	C12	H12	123.5°	125.1°
H11C	C1	H12C	109.4°	109.5°
H11C	C1	H13C	109.4°	109.4°
H12C	C1	H13C	109.4°	109.5°
H31N	N3	H32N	109.4°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C6	C5	C4	178.6°	180.0°
C1	C6	C5	N7	179.6°	179.9°
C1	C6	C5	C10	5.1°	0.1°
C1	C6	N7	N	178.9°	179.8°
C6	C1	H11C	H12C	120.0°	120.0°
C6	C1	H11C	H13C	120.0°	120.0°
C6	C1	H12C	H13C	120.0°	120.0°
N3	C4	C5	N	179.6°	179.7°
N3	C4	C5	C6	179.4°	180.0°
N3	C4	C5	C10	4.1°	0.0°
N3	C4	N	N7	179.9°	179.8°
C4	N3	H31N	H32N	120.0°	180.0°
N3	C4	N	H	0.1°	0.0°
C4	C5	C6	C10	176.4°	179.9°
C4	C5	C6	N7	1.0°	0.1°
C5	C4	N	N7	0.4°	0.4°
C4	C5	C10	C9	149.9°	65.0°
C4	C5	C10	S11	29.4°	115.0°
C5	C4	N3	H31N	180.0°	0.0°
C5	C4	N3	H32N	60.0°	180.0°
C5	C4	N	H	179.6°	179.7°
N	C4	C5	C6	0.9°	0.2°
N	C4	C5	C10	175.6°	179.7°
C4	N	N7	C6	0.2°	0.5°
C4	N	N7	H	180.0°	179.8°
N	C4	N3	H31N	0.4°	179.7°
N	C4	N3	H32N	119.6°	0.3°
C5	C6	N7	N	0.8°	0.3°
C6	C5	C10	C9	25.8°	115.0°
C6	C5	C10	S11	154.9°	65.1°
C5	C6	C1	H11C	179.6°	90.0°
C5	C6	C1	H12C	59.6°	149.9°
C5	C6	C1	H13C	60.4°	29.9°
C10	C5	C6	N7	175.3°	180.0°
C5	C10	C9	S11	179.3°	180.0°
C5	C10	C9	C13	179.5°	180.0°
C5	C10	S11	C12	179.6°	180.0°
C5	C10	C9	H9	0.5°	0.2°
N7	C6	C1	H11C	0.0°	90.1°
N7	C6	C1	H12C	120.0°	29.9°
N7	C6	C1	H13C	120.0°	149.9°
C6	N7	N	H	179.8°	179.7°
C10	C9	C13	H9	180.0°	179.8°
C9	C10	S11	C12	0.2°	0.0°
C10	C9	C13	C12	0.0°	0.0°
C10	C9	C13	H13	180.0°	180.0°
C13	C9	C10	S11	0.2°	0.0°
C9	C13	C12	S11	0.1°	0.0°
C9	C13	C12	H13	180.0°	180.0°
C9	C13	C12	H12	179.9°	180.0°
C10	S11	C12	C13	0.2°	0.0°
S11	C10	C9	H9	179.8°	179.8°
C10	S11	C12	H12	179.8°	180.0°
S11	C12	C13	H12	180.0°	180.0°
S11	C12	C13	H13	179.8°	180.0°
C12	C13	C9	H9	180.0°	179.8°
H11C	C1	H12C	H13C	119.9°	120.0°
H9	C9	C13	H13	0.0°	0.2°
H13	C13	C12	H12	0.1°	0.0°

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