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Summary Geometry Related PDB entries

46P

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C5	N2	sing	1.34Å	1.38Å	Aromatic
C5	C6	doub	1.35Å	1.35Å	Aromatic
N2	C4	doub	1.32Å	1.33Å	Aromatic
S	C3	sing	1.76Å	1.76Å	Aromatic
S	C2	sing	1.71Å	1.75Å	Aromatic
C6	N3	sing	1.37Å	1.39Å	Aromatic
C4	C3	sing	1.47Å	1.45Å
C4	N3	sing	1.37Å	1.35Å	Aromatic
C3	C1	doub	1.35Å	1.37Å	Aromatic
N3	C7	sing	1.47Å	1.46Å
C2	N1	sing	1.38Å	1.34Å
C2	N	doub	1.30Å	1.31Å	Aromatic
C1	N	sing	1.32Å	1.38Å	Aromatic
C1	C	sing	1.51Å	1.50Å
C5	H1	sing	1.08Å	1.08Å
C6	H2	sing	1.08Å	1.08Å
N1	H3	sing	0.97Å	1.00Å
N1	H4	sing	0.97Å	1.00Å
C7	H5	sing	1.09Å	1.10Å
C7	H6	sing	1.09Å	1.10Å
C7	H7	sing	1.09Å	1.10Å
C	H8	sing	1.09Å	1.10Å
C	H9	sing	1.09Å	1.10Å
C	H10	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N2	C5	C6	110.5°	108.5°
C5	N2	C4	105.0°	109.2°
N2	C5	H1	124.8°	125.8°
C5	C6	N3	106.3°	107.0°
C6	C5	H1	124.8°	125.8°
C5	C6	H2	126.8°	126.5°
N2	C4	C3	114.7°	125.8°
N2	C4	N3	111.5°	108.3°
C3	S	C2	88.6°	90.4°
S	C3	C4	116.6°	126.0°
S	C3	C1	109.3°	108.0°
S	C2	N1	122.3°	124.8°
S	C2	N	114.7°	110.3°
C6	N3	C4	106.6°	106.9°
C6	N3	C7	126.2°	126.5°
N3	C6	H2	126.9°	126.5°
C3	C4	N3	133.2°	125.9°
C4	C3	C1	133.0°	126.0°
C4	N3	C7	127.2°	126.6°
C3	C1	N	115.7°	114.3°
C3	C1	C	126.2°	122.9°
N3	C7	H5	109.5°	109.4°
N3	C7	H6	109.4°	109.5°
N3	C7	H7	109.5°	109.5°
N1	C2	N	123.0°	124.9°
C2	N1	H3	109.5°	120.0°
C2	N1	H4	109.4°	120.0°
C2	N	C1	111.6°	117.1°
N	C1	C	118.1°	122.9°
C1	C	H8	109.5°	109.4°
C1	C	H9	109.5°	109.5°
C1	C	H10	109.4°	109.4°
H3	N1	H4	109.5°	120.0°
H5	C7	H6	109.5°	109.5°
H5	C7	H7	109.5°	109.4°
H6	C7	H7	109.5°	109.5°
H8	C	H9	109.5°	109.5°
H8	C	H10	109.5°	109.5°
H9	C	H10	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N2	C5	C6	H1	180.0°	179.9°
N2	C5	C6	N3	0.6°	0.1°
C5	N2	C4	C3	175.1°	179.9°
C5	N2	C4	N3	2.0°	0.2°
N2	C5	C6	H2	179.4°	180.0°
C6	C5	N2	C4	0.8°	0.1°
C5	C6	N3	H2	180.0°	180.0°
C5	C6	N3	C4	1.8°	0.2°
C5	C6	N3	C7	179.4°	179.8°
N2	C4	C3	S	125.9°	179.7°
N2	C4	N3	C6	2.5°	0.2°
N2	C4	C3	N3	171.1°	179.7°
N2	C4	C3	C1	67.2°	0.1°
N2	C4	N3	C7	180.0°	179.7°
C4	N2	C5	H1	179.2°	180.0°
S	C3	C4	C1	166.9°	179.8°
S	C3	C4	N3	63.0°	0.0°
C3	S	C2	N1	179.0°	180.0°
C3	S	C2	N	0.6°	0.2°
S	C3	C1	N	2.7°	0.1°
S	C3	C1	C	176.4°	179.8°
C2	S	C3	C4	171.0°	180.0°
C2	S	C3	C1	1.2°	0.2°
S	C2	N1	N	179.6°	179.7°
S	C2	N	C1	2.2°	0.2°
S	C2	N1	H3	0.0°	179.7°
S	C2	N1	H4	120.0°	0.3°
C6	N3	C4	C3	173.8°	180.0°
C6	N3	C4	C7	177.5°	179.9°
N3	C6	C5	H1	179.3°	179.8°
C6	N3	C7	H5	180.0°	90.0°
C6	N3	C7	H6	60.0°	29.9°
C6	N3	C7	H7	60.0°	150.0°
C3	C4	N3	C7	8.7°	0.0°
C4	C3	C1	N	170.3°	179.9°
C4	C3	C1	C	8.9°	0.0°
N3	C4	C3	C1	103.8°	179.8°
C4	N3	C6	H2	178.2°	179.8°
C4	N3	C7	H5	3.0°	90.0°
C4	N3	C7	H6	117.1°	150.0°
C4	N3	C7	H7	123.0°	29.9°
C3	C1	N	C2	3.2°	0.1°
C3	C1	N	C	179.2°	179.9°
C3	C1	C	H8	179.1°	90.0°
C3	C1	C	H9	59.1°	150.0°
C3	C1	C	H10	60.9°	30.0°
C7	N3	C6	H2	0.6°	0.2°
N3	C7	H5	H6	120.0°	120.0°
N3	C7	H5	H7	120.0°	120.0°
N3	C7	H6	H7	120.0°	120.1°
N1	C2	N	C1	177.4°	180.0°
C2	N1	H3	H4	120.0°	180.0°
C2	N	C1	C	176.0°	180.0°
N	C2	N1	H3	179.6°	0.0°
N	C2	N1	H4	59.5°	180.0°
N	C1	C	H8	0.0°	90.1°
N	C1	C	H9	120.0°	29.9°
N	C1	C	H10	120.0°	149.9°
C1	C	H8	H9	120.0°	120.0°
C1	C	H8	H10	120.0°	119.9°
C1	C	H9	H10	120.0°	120.0°
H1	C5	C6	H2	0.7°	0.1°
H5	C7	H6	H7	120.0°	120.0°
H8	C	H9	H10	120.0°	120.1°

221716

PDB entries from 2024-06-26

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