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Summary Geometry Related PDB entries

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Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C13	C12	sing	1.38Å	1.38Å	Aromatic
C13	C14	doub	1.38Å	1.38Å	Aromatic
C12	C4	doub	1.39Å	1.37Å	Aromatic
C14	C2	sing	1.38Å	1.38Å	Aromatic
C3	C4	sing	1.39Å	1.38Å	Aromatic
C3	C2	doub	1.38Å	1.38Å	Aromatic
C4	O5	sing	1.36Å	1.40Å
C2	CL1	sing	1.74Å	1.75Å
C7	C6	sing	1.51Å	1.48Å
C7	N8	doub	1.32Å	1.35Å	Aromatic
C7	N11	sing	1.32Å	1.34Å	Aromatic
C6	O5	sing	1.43Å	1.44Å
N9	N8	sing	1.29Å	1.36Å	Aromatic
N9	N10	sing	1.29Å	1.35Å	Aromatic
N11	N10	doub	1.29Å	1.36Å	Aromatic
C13	H13	sing	1.08Å	1.08Å
C12	H12	sing	1.08Å	1.08Å
C14	H14	sing	1.08Å	1.08Å
C3	H3	sing	1.08Å	1.08Å
C6	H61C	sing	1.09Å	1.10Å
C6	H62C	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C12	C13	C14	122.1°	120.1°
C13	C12	C4	118.5°	120.0°
C12	C13	H13	118.9°	120.0°
C13	C12	H12	120.8°	120.0°
C13	C14	C2	119.5°	120.1°
C14	C13	H13	118.9°	120.0°
C13	C14	H14	120.2°	119.9°
C12	C4	C3	119.6°	119.9°
C12	C4	O5	122.3°	120.1°
C4	C12	H12	120.8°	120.0°
C14	C2	C3	118.1°	120.0°
C14	C2	CL1	120.5°	120.0°
C2	C14	H14	120.3°	120.0°
C4	C3	C2	122.2°	119.9°
C3	C4	O5	118.1°	120.0°
C4	C3	H3	118.9°	120.0°
C3	C2	CL1	121.4°	120.0°
C2	C3	H3	118.9°	120.1°
C4	O5	C6	113.2°	117.0°
C6	C7	N8	125.0°	126.6°
C6	C7	N11	122.3°	126.5°
C7	C6	O5	107.6°	109.4°
C7	C6	H61C	110.0°	109.4°
C7	C6	H62C	109.9°	109.4°
N8	C7	N11	112.7°	106.9°
C7	N8	N9	104.8°	107.7°
C7	N11	N10	104.4°	107.7°
O5	C6	H61C	109.9°	109.5°
O5	C6	H62C	109.9°	109.5°
N8	N9	N10	108.4°	108.9°
N9	N10	N11	109.7°	108.9°
H61C	C6	H62C	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C12	C13	C14	H13	180.0°	179.9°
C13	C12	C4	H12	180.0°	180.0°
C12	C13	C14	C2	0.7°	0.0°
C13	C12	C4	C3	0.1°	0.1°
C13	C12	C4	O5	179.6°	180.0°
C12	C13	C14	H14	179.3°	180.0°
C14	C13	C12	C4	0.2°	0.1°
C13	C14	C2	H14	180.0°	180.0°
C13	C14	C2	C3	0.8°	0.0°
C13	C14	C2	CL1	179.9°	180.0°
C14	C13	C12	H12	179.8°	180.0°
C12	C4	C3	O5	179.7°	179.9°
C12	C4	C3	C2	0.0°	0.0°
C12	C4	O5	C6	2.1°	0.1°
C4	C12	C13	H13	179.7°	180.0°
C12	C4	C3	H3	179.9°	179.8°
C14	C2	C3	C4	0.5°	0.0°
C14	C2	C3	CL1	179.1°	180.0°
C2	C14	C13	H13	179.3°	180.0°
C14	C2	C3	H3	179.5°	179.7°
C4	C3	C2	H3	180.0°	179.7°
C4	C3	C2	CL1	179.6°	180.0°
C3	C4	O5	C6	178.2°	180.0°
C3	C4	C12	H12	179.9°	180.0°
C2	C3	C4	O5	179.7°	180.0°
C3	C2	C14	H14	179.2°	180.0°
C4	O5	C6	C7	179.0°	180.0°
O5	C4	C12	H12	0.5°	0.0°
O5	C4	C3	H3	0.3°	0.3°
C4	O5	C6	H61C	59.3°	60.1°
C4	O5	C6	H62C	61.3°	60.0°
CL1	C2	C14	H14	0.1°	0.0°
CL1	C2	C3	H3	0.4°	0.3°
C6	C7	N8	N11	178.8°	179.7°
C7	C6	O5	H61C	119.7°	120.0°
C7	C6	O5	H62C	119.7°	120.0°
C6	C7	N8	N9	178.7°	179.9°
C6	C7	N11	N10	178.5°	179.9°
C7	C6	H61C	H62C	120.9°	120.0°
N8	C7	C6	O5	84.5°	90.0°
C7	N8	N9	N10	0.2°	0.4°
N8	C7	N11	N10	0.3°	0.2°
N8	C7	C6	H61C	35.2°	30.0°
N8	C7	C6	H62C	155.8°	150.0°
N11	C7	C6	O5	94.2°	89.7°
N11	C7	N8	N9	0.1°	0.4°
C7	N11	N10	N9	0.4°	0.0°
N11	C7	C6	H61C	146.1°	150.3°
N11	C7	C6	H62C	25.5°	30.3°
O5	C6	H61C	H62C	120.9°	120.1°
N8	N9	N10	N11	0.4°	0.3°
H13	C13	C12	H12	0.2°	0.0°
H13	C13	C14	H14	0.7°	0.0°

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PDB entries from 2024-08-07

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