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Summary Geometry Related PDB entries

A1ISJ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N12	C10	sing	1.35Å	1.38Å
O11	C10	doub	1.22Å	1.23Å
C10	C6	sing	1.48Å	1.46Å
C6	C7	doub	1.40Å	1.39Å	Aromatic
C6	C5	sing	1.40Å	1.39Å	Aromatic
C7	N8	sing	1.32Å	1.35Å	Aromatic
C5	C4	doub	1.38Å	1.41Å	Aromatic
N8	C3	doub	1.32Å	1.34Å	Aromatic
N8	C9	sing	1.46Å	1.45Å
C4	C3	sing	1.39Å	1.39Å	Aromatic
C3	O2	sing	1.35Å	1.40Å
O2	C1	sing	1.43Å	1.43Å
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C1	H3	sing	1.09Å	1.10Å
C7	H4	sing	1.08Å	1.08Å
C9	H5	sing	1.09Å	1.10Å
C9	H6	sing	1.09Å	1.10Å
C9	H7	sing	1.09Å	1.10Å
C4	H8	sing	1.08Å	1.08Å
C5	H9	sing	1.08Å	1.08Å
N12	H10	sing	0.97Å	1.00Å
N12	H11	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N12	C10	O11	122.4°	120.0°
N12	C10	C6	118.8°	120.0°
C10	N12	H10	120.0°	120.0°
C10	N12	H11	120.0°	120.1°
O11	C10	C6	118.8°	120.0°
C10	C6	C7	123.1°	120.5°
C10	C6	C5	118.7°	120.5°
C7	C6	C5	118.1°	119.0°
C6	C7	N8	119.9°	120.6°
C6	C7	H4	120.0°	119.7°
C6	C5	C4	121.0°	118.4°
C6	C5	H9	119.5°	120.8°
C7	N8	C3	122.9°	121.8°
C7	N8	C9	124.0°	119.1°
N8	C7	H4	120.0°	119.7°
C5	C4	C3	117.6°	119.3°
C5	C4	H8	121.2°	120.4°
C4	C5	H9	119.5°	120.8°
C3	N8	C9	112.9°	119.0°
N8	C3	C4	120.5°	120.9°
N8	C3	O2	113.2°	119.6°
N8	C9	H5	109.5°	109.5°
N8	C9	H6	109.5°	109.5°
N8	C9	H7	109.5°	109.4°
C4	C3	O2	126.3°	119.5°
C3	C4	H8	121.2°	120.4°
C3	O2	C1	111.3°	117.0°
O2	C1	H1	109.5°	109.5°
O2	C1	H2	109.5°	109.5°
O2	C1	H3	109.5°	109.5°
H1	C1	H2	109.4°	109.5°
H1	C1	H3	109.4°	109.4°
H2	C1	H3	109.5°	109.5°
H5	C9	H6	109.4°	109.5°
H5	C9	H7	109.5°	109.4°
H6	C9	H7	109.5°	109.5°
H10	N12	H11	120.0°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N12	C10	O11	C6	179.4°	180.0°
N12	C10	C6	C7	22.6°	180.0°
N12	C10	C6	C5	161.6°	0.0°
C10	N12	H10	H11	179.9°	179.9°
O11	C10	C6	C7	156.8°	0.0°
O11	C10	C6	C5	19.1°	180.0°
O11	C10	N12	H10	0.0°	180.0°
O11	C10	N12	H11	180.0°	0.1°
C10	C6	C7	C5	175.9°	180.0°
C10	C6	C7	N8	177.2°	179.8°
C10	C6	C5	C4	176.3°	180.0°
C10	C6	C7	H4	2.8°	0.3°
C10	C6	C5	H9	3.7°	0.1°
C6	C10	N12	H10	179.3°	0.0°
C6	C10	N12	H11	0.6°	179.9°
C6	C7	N8	H4	180.0°	179.5°
C7	C6	C5	C4	0.2°	0.0°
C6	C7	N8	C3	1.6°	0.5°
C6	C7	N8	C9	178.0°	180.0°
C7	C6	C5	H9	179.8°	180.0°
C5	C6	C7	N8	1.3°	0.2°
C6	C5	C4	H9	180.0°	180.0°
C6	C5	C4	C3	0.6°	0.0°
C5	C6	C7	H4	178.7°	179.7°
C6	C5	C4	H8	179.4°	180.0°
C7	N8	C3	C9	176.8°	179.5°
C7	N8	C3	C4	0.7°	0.5°
C7	N8	C3	O2	178.9°	179.7°
C7	N8	C9	H5	180.0°	95.1°
C7	N8	C9	H6	60.0°	144.8°
C7	N8	C9	H7	60.0°	24.8°
C5	C4	C3	N8	0.4°	0.2°
C5	C4	C3	H8	180.0°	180.0°
C5	C4	C3	O2	180.0°	180.0°
N8	C3	C4	O2	179.5°	179.8°
N8	C3	O2	C1	167.6°	174.8°
C3	N8	C7	H4	178.4°	180.0°
C3	N8	C9	H5	3.3°	85.4°
C3	N8	C9	H6	123.3°	34.7°
C3	N8	C9	H7	116.7°	154.7°
N8	C3	C4	H8	179.6°	179.8°
C9	N8	C3	C4	177.5°	180.0°
C9	N8	C3	O2	2.1°	0.2°
C9	N8	C7	H4	2.0°	0.5°
N8	C9	H5	H6	120.0°	120.1°
N8	C9	H5	H7	120.0°	120.0°
N8	C9	H6	H7	120.0°	120.0°
C4	C3	O2	C1	12.8°	5.4°
C3	C4	C5	H9	179.4°	180.0°
C3	O2	C1	H1	180.0°	64.9°
C3	O2	C1	H2	60.0°	55.1°
C3	O2	C1	H3	60.0°	175.1°
O2	C3	C4	H8	0.1°	0.0°
O2	C1	H1	H2	120.0°	120.0°
O2	C1	H1	H3	120.0°	120.0°
O2	C1	H2	H3	120.0°	120.0°
H1	C1	H2	H3	119.9°	120.0°
H5	C9	H6	H7	120.0°	120.0°
H8	C4	C5	H9	0.6°	0.1°

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