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Summary Geometry Related PDB entries

691

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O	C1	doub	1.21Å	1.23Å
C8	C7	doub	1.36Å	1.36Å	Aromatic
C8	C9	sing	1.41Å	1.41Å	Aromatic
C7	C6	sing	1.39Å	1.39Å	Aromatic
C1	C	sing	1.51Å	1.50Å
C1	N	sing	1.35Å	1.36Å
C10	C9	doub	1.41Å	1.41Å	Aromatic
C10	C2	sing	1.38Å	1.38Å	Aromatic
C9	C4	sing	1.42Å	1.41Å	Aromatic
C6	C5	doub	1.36Å	1.37Å	Aromatic
N	C2	sing	1.40Å	1.42Å
C2	C3	doub	1.40Å	1.39Å	Aromatic
C4	C5	sing	1.41Å	1.41Å	Aromatic
C4	N1	doub	1.34Å	1.37Å	Aromatic
C3	N1	sing	1.31Å	1.31Å	Aromatic
C	H1	sing	1.09Å	1.10Å
C	H2	sing	1.09Å	1.10Å
C	H3	sing	1.09Å	1.10Å
N	H4	sing	0.97Å	1.00Å
C10	H5	sing	1.08Å	1.08Å
C3	H6	sing	1.08Å	1.08Å
C8	H7	sing	1.08Å	1.08Å
C7	H8	sing	1.08Å	1.08Å
C6	H9	sing	1.08Å	1.08Å
C5	H10	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O	C1	C	122.0°	120.0°
O	C1	N	122.9°	120.0°
C7	C8	C9	120.6°	119.6°
C8	C7	C6	120.6°	120.9°
C7	C8	H7	119.7°	120.2°
C8	C7	H8	119.7°	119.5°
C8	C9	C10	123.1°	121.3°
C8	C9	C4	118.7°	119.6°
C9	C8	H7	119.7°	120.2°
C7	C6	C5	120.7°	121.1°
C6	C7	H8	119.7°	119.6°
C7	C6	H9	119.7°	119.5°
C	C1	N	115.1°	120.0°
C1	C	H1	109.5°	109.5°
C1	C	H2	109.4°	109.5°
C1	C	H3	109.5°	109.4°
C1	N	C2	128.1°	120.0°
C1	N	H4	115.9°	120.0°
C9	C10	C2	120.3°	118.0°
C10	C9	C4	118.1°	119.1°
C9	C10	H5	119.9°	121.0°
C10	C2	N	122.1°	120.1°
C10	C2	C3	116.2°	119.7°
C2	C10	H5	119.8°	121.0°
C9	C4	C5	119.1°	119.1°
C9	C4	N1	121.7°	120.1°
C6	C5	C4	120.3°	119.7°
C5	C6	H9	119.7°	119.5°
C6	C5	H10	119.8°	120.1°
N	C2	C3	121.6°	120.2°
C2	N	H4	115.9°	120.0°
C2	C3	N1	127.0°	121.6°
C2	C3	H6	116.5°	119.2°
C5	C4	N1	119.1°	120.9°
C4	C5	H10	119.9°	120.1°
C4	N1	C3	116.7°	121.5°
N1	C3	H6	116.5°	119.2°
H1	C	H2	109.4°	109.5°
H1	C	H3	109.5°	109.5°
H2	C	H3	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O	C1	C	N	179.8°	179.6°
O	C1	N	C2	10.0°	4.6°
O	C1	C	H1	0.0°	89.9°
O	C1	C	H2	120.0°	150.1°
O	C1	C	H3	120.0°	30.0°
O	C1	N	H4	170.1°	175.4°
C7	C8	C9	H7	180.0°	179.9°
C8	C7	C6	H8	180.0°	179.9°
C7	C8	C9	C10	175.6°	180.0°
C7	C8	C9	C4	0.9°	0.0°
C8	C7	C6	C5	0.2°	0.0°
C8	C7	C6	H9	179.8°	179.9°
C9	C8	C7	C6	0.9°	0.0°
C8	C9	C10	C4	176.5°	180.0°
C8	C9	C10	C2	175.7°	179.9°
C8	C9	C4	C5	0.1°	0.0°
C8	C9	C4	N1	176.9°	179.9°
C8	C9	C10	H5	4.3°	0.0°
C9	C8	C7	H8	179.0°	180.0°
C7	C6	C5	H9	180.0°	179.9°
C7	C6	C5	C4	0.6°	0.0°
C6	C7	C8	H7	179.1°	180.0°
C7	C6	C5	H10	179.4°	180.0°
C	C1	N	C2	169.9°	175.0°
C1	C	H1	H2	120.0°	120.0°
C1	C	H1	H3	120.0°	119.9°
C1	C	H2	H3	120.0°	119.9°
C	C1	N	H4	10.1°	5.0°
C1	N	C2	C10	13.2°	35.3°
C1	N	C2	H4	180.0°	180.0°
C1	N	C2	C3	168.0°	145.1°
N	C1	C	H1	179.8°	89.7°
N	C1	C	H2	59.8°	30.3°
N	C1	C	H3	60.2°	150.3°
C9	C10	C2	H5	180.0°	180.0°
C9	C10	C2	N	177.8°	180.0°
C9	C10	C2	C3	1.1°	0.3°
C10	C9	C4	C5	176.6°	180.0°
C10	C9	C4	N1	0.2°	0.1°
C10	C9	C8	H7	4.4°	0.1°
C2	C10	C9	C4	0.8°	0.0°
C10	C2	N	C3	178.8°	179.7°
C10	C2	C3	N1	0.4°	0.7°
C10	C2	N	H4	166.9°	144.7°
C10	C2	C3	H6	179.6°	179.7°
C9	C4	C5	C6	0.6°	0.0°
C9	C4	C5	N1	176.9°	179.9°
C9	C4	N1	C3	0.9°	0.4°
C4	C9	C10	H5	179.2°	180.0°
C4	C9	C8	H7	179.1°	180.0°
C9	C4	C5	H10	179.4°	180.0°
C6	C5	C4	H10	180.0°	180.0°
C6	C5	C4	N1	176.2°	179.9°
C5	C6	C7	H8	179.8°	180.0°
N	C2	C3	N1	178.4°	179.6°
N	C2	C10	H5	2.2°	0.0°
N	C2	C3	H6	1.5°	0.0°
C2	C3	N1	C4	0.6°	0.7°
C2	C3	N1	H6	180.0°	179.6°
C3	C2	N	H4	12.0°	35.0°
C3	C2	C10	H5	178.9°	179.7°
C5	C4	N1	C3	175.9°	179.7°
C4	C5	C6	H9	179.4°	179.9°
C4	N1	C3	H6	179.4°	179.7°
N1	C4	C5	H10	3.7°	0.1°
H1	C	H2	H3	120.0°	120.1°
H7	C8	C7	H8	0.9°	0.1°
H8	C7	C6	H9	0.2°	0.0°
H9	C6	C5	H10	0.6°	0.0°

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