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Summary Geometry Related PDB entries

513

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C8	C9	doub	1.37Å	1.38Å	Aromatic
C8	C2	sing	1.40Å	1.41Å	Aromatic
C9	C10	sing	1.39Å	1.38Å	Aromatic
C11	C1	sing	1.41Å	1.41Å	Aromatic
C11	C10	doub	1.36Å	1.43Å	Aromatic
C4	C5	doub	1.32Å	1.38Å	Aromatic
C4	S3	sing	1.75Å	1.69Å	Aromatic
C1	C5	sing	1.45Å	1.40Å	Aromatic
C1	C2	doub	1.40Å	1.38Å	Aromatic
C5	C6	sing	1.51Å	1.49Å
C2	S3	sing	1.76Å	1.73Å	Aromatic
C10	BR1	sing	1.89Å	1.88Å
C6	N7	sing	1.47Å	1.45Å
C8	H8	sing	1.08Å	1.08Å
C9	H9	sing	1.08Å	1.08Å
C11	H11	sing	1.08Å	1.08Å
C4	H4	sing	1.08Å	1.08Å
C6	H61C	sing	1.09Å	1.10Å
C6	H62C	sing	1.09Å	1.10Å
N7	H71N	sing	1.01Å	1.00Å
N7	H72N	sing	1.01Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C9	C8	C2	116.3°	120.2°
C8	C9	C10	121.6°	120.2°
C9	C8	H8	121.9°	119.9°
C8	C9	H9	119.2°	119.9°
C8	C2	C1	122.6°	119.8°
C8	C2	S3	128.4°	130.6°
C2	C8	H8	121.8°	119.9°
C9	C10	C11	123.2°	120.6°
C9	C10	BR1	116.4°	119.7°
C10	C9	H9	119.2°	119.9°
C1	C11	C10	114.3°	120.5°
C11	C1	C5	121.8°	129.4°
C11	C1	C2	122.0°	118.8°
C1	C11	H11	122.8°	119.7°
C11	C10	BR1	120.5°	119.7°
C10	C11	H11	122.9°	119.8°
C5	C4	S3	114.6°	111.4°
C4	C5	C1	108.6°	114.9°
C4	C5	C6	128.1°	122.5°
C5	C4	H4	122.7°	124.3°
C4	S3	C2	91.6°	92.2°
S3	C4	H4	122.7°	124.3°
C5	C1	C2	116.2°	111.9°
C1	C5	C6	123.2°	122.6°
C1	C2	S3	109.0°	109.6°
C5	C6	N7	111.9°	109.5°
C5	C6	H61C	108.9°	109.4°
C5	C6	H62C	108.9°	109.5°
N7	C6	H61C	108.8°	109.5°
N7	C6	H62C	108.8°	109.5°
C6	N7	H71N	109.5°	110.9°
C6	N7	H72N	109.5°	111.0°
H61C	C6	H62C	109.5°	109.5°
H71N	N7	H72N	109.5°	111.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C9	C8	C2	H8	180.0°	179.9°
C8	C9	C10	H9	180.0°	180.0°
C8	C9	C10	C11	3.4°	0.0°
C9	C8	C2	C1	1.4°	0.0°
C9	C8	C2	S3	177.2°	180.0°
C8	C9	C10	BR1	177.4°	180.0°
C2	C8	C9	C10	1.0°	0.0°
C8	C2	C1	C11	1.4°	0.1°
C8	C2	S3	C4	179.0°	180.0°
C8	C2	C1	C5	179.7°	180.0°
C8	C2	C1	S3	178.8°	180.0°
C2	C8	C9	H9	179.0°	180.0°
C9	C10	C11	C1	3.2°	0.1°
C9	C10	C11	BR1	179.2°	180.0°
C10	C9	C8	H8	179.0°	180.0°
C9	C10	C11	H11	176.8°	180.0°
C1	C11	C10	H11	180.0°	179.9°
C11	C1	C5	C4	176.7°	180.0°
C11	C1	C5	C2	178.9°	179.9°
C11	C1	C5	C6	0.3°	0.0°
C11	C1	C2	S3	177.4°	180.0°
C1	C11	C10	BR1	177.6°	179.9°
C10	C11	C1	C5	178.0°	180.0°
C10	C11	C1	C2	0.8°	0.1°
C11	C10	C9	H9	176.6°	179.9°
C5	C4	S3	H4	180.0°	179.7°
C4	C5	C1	C6	176.4°	180.0°
C4	C5	C1	C2	2.3°	0.0°
C5	C4	S3	C2	1.1°	0.0°
C4	C5	C6	N7	10.1°	100.0°
C4	C5	C6	H61C	130.5°	140.0°
C4	C5	C6	H62C	110.2°	20.1°
S3	C4	C5	C1	2.0°	0.0°
C4	S3	C2	C1	0.2°	0.0°
S3	C4	C5	C6	178.2°	179.9°
C5	C1	C2	S3	1.5°	0.0°
C1	C5	C6	N7	165.5°	80.0°
C5	C1	C11	H11	2.0°	0.0°
C1	C5	C4	H4	178.0°	179.7°
C1	C5	C6	H61C	45.1°	40.0°
C1	C5	C6	H62C	74.2°	160.0°
C2	C1	C5	C6	178.6°	179.9°
C1	C2	C8	H8	178.6°	179.9°
C2	C1	C11	H11	179.2°	179.9°
C5	C6	N7	H61C	120.4°	119.9°
C5	C6	N7	H62C	120.4°	120.0°
C6	C5	C4	H4	1.8°	0.2°
C5	C6	H61C	H62C	118.9°	119.9°
C5	C6	N7	H71N	180.0°	180.0°
C5	C6	N7	H72N	60.0°	56.1°
S3	C2	C8	H8	2.8°	0.0°
C2	S3	C4	H4	178.9°	179.7°
BR1	C10	C9	H9	2.6°	0.1°
BR1	C10	C11	H11	2.4°	0.0°
N7	C6	H61C	H62C	118.8°	120.1°
C6	N7	H71N	H72N	120.0°	123.9°
H8	C8	C9	H9	1.0°	0.1°
H61C	C6	N7	H71N	59.6°	60.0°
H61C	C6	N7	H72N	179.6°	63.9°
H62C	C6	N7	H71N	59.6°	60.0°
H62C	C6	N7	H72N	60.4°	176.1°

223166

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