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Summary Geometry Related PDB entries

MT0

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.51Å	1.50Å
C2	N3	sing	1.31Å	1.35Å	Aromatic
C2	C12	doub	1.40Å	1.42Å	Aromatic
N3	N4	doub	1.28Å	1.35Å	Aromatic
N4	C5	sing	1.32Å	1.34Å	Aromatic
C5	CL6	sing	1.74Å	1.73Å
C5	C7	doub	1.41Å	1.39Å	Aromatic
C7	C8	sing	1.40Å	1.40Å	Aromatic
C7	C12	sing	1.42Å	1.39Å	Aromatic
C8	C9	doub	1.36Å	1.38Å	Aromatic
C9	C10	sing	1.39Å	1.38Å	Aromatic
C10	C11	doub	1.36Å	1.38Å	Aromatic
C11	C12	sing	1.40Å	1.40Å	Aromatic
C1	H11C	sing	1.09Å	1.10Å
C1	H12C	sing	1.09Å	1.10Å
C1	H13C	sing	1.09Å	1.10Å
C8	H8	sing	1.08Å	1.08Å
C9	H9	sing	1.08Å	1.08Å
C10	H10	sing	1.08Å	1.08Å
C11	H11	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C2	N3	115.9°	120.5°
C1	C2	C12	122.8°	120.5°
C2	C1	H11C	109.5°	109.5°
C2	C1	H12C	109.5°	109.5°
C2	C1	H13C	109.5°	109.4°
N3	C2	C12	121.2°	118.9°
C2	N3	N4	120.5°	123.4°
C2	C12	C7	117.9°	117.8°
C2	C12	C11	122.9°	122.7°
N3	N4	C5	119.7°	123.4°
N4	C5	CL6	116.1°	120.6°
N4	C5	C7	123.2°	118.9°
CL6	C5	C7	120.7°	120.5°
C5	C7	C8	123.1°	122.8°
C5	C7	C12	117.4°	117.6°
C8	C7	C12	119.5°	119.6°
C7	C8	C9	120.5°	119.4°
C7	C8	H8	119.7°	120.3°
C7	C12	C11	119.2°	119.5°
C8	C9	C10	120.1°	121.1°
C9	C8	H8	119.7°	120.3°
C8	C9	H9	120.0°	119.4°
C9	C10	C11	120.1°	121.1°
C10	C9	H9	119.9°	119.4°
C9	C10	H10	119.9°	119.5°
C10	C11	C12	120.6°	119.4°
C11	C10	H10	120.0°	119.4°
C10	C11	H11	119.7°	120.3°
C12	C11	H11	119.7°	120.3°
H11C	C1	H12C	109.5°	109.5°
H11C	C1	H13C	109.5°	109.5°
H12C	C1	H13C	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C2	N3	C12	177.8°	179.8°
C1	C2	N3	N4	178.5°	180.0°
C1	C2	C12	C7	179.4°	179.7°
C1	C2	C12	C11	3.0°	0.6°
C2	C1	H11C	H12C	120.0°	120.0°
C2	C1	H11C	H13C	120.0°	120.0°
C2	C1	H12C	H13C	120.0°	119.9°
C2	N3	N4	C5	0.9°	0.0°
N3	C2	C12	C7	1.7°	0.5°
N3	C2	C12	C11	179.4°	179.6°
N3	C2	C1	H11C	53.6°	90.0°
N3	C2	C1	H12C	173.6°	150.0°
N3	C2	C1	H13C	66.4°	30.1°
C12	C2	N3	N4	0.7°	0.2°
C2	C12	C7	C5	1.3°	0.5°
C2	C12	C7	C8	179.3°	179.7°
C2	C12	C7	C11	177.7°	179.1°
C2	C12	C11	C10	178.8°	179.7°
C12	C2	C1	H11C	124.2°	90.2°
C12	C2	C1	H12C	4.2°	29.8°
C12	C2	C1	H13C	115.8°	149.7°
C2	C12	C11	H11	1.2°	0.6°
N3	N4	C5	CL6	179.4°	180.0°
N3	N4	C5	C7	1.4°	0.1°
N4	C5	CL6	C7	178.0°	179.9°
N4	C5	C7	C8	179.2°	179.9°
N4	C5	C7	C12	0.3°	0.3°
CL6	C5	C7	C8	1.3°	0.0°
CL6	C5	C7	C12	178.1°	179.7°
C5	C7	C8	C12	179.4°	179.8°
C5	C7	C8	C9	178.8°	180.0°
C5	C7	C12	C11	179.0°	179.7°
C5	C7	C8	H8	1.2°	0.1°
C7	C8	C9	H8	180.0°	180.0°
C7	C8	C9	C10	1.6°	0.0°
C8	C7	C12	C11	1.6°	0.6°
C7	C8	C9	H9	178.5°	180.0°
C12	C7	C8	C9	1.8°	0.2°
C7	C12	C11	C10	1.2°	0.6°
C12	C7	C8	H8	178.3°	179.7°
C7	C12	C11	H11	178.7°	179.7°
C8	C9	C10	H9	180.0°	180.0°
C8	C9	C10	C11	1.2°	0.0°
C8	C9	C10	H10	178.8°	180.0°
C9	C10	C11	H10	180.0°	180.0°
C9	C10	C11	C12	1.0°	0.3°
C10	C9	C8	H8	178.5°	180.0°
C9	C10	C11	H11	178.9°	180.0°
C10	C11	C12	H11	180.0°	179.7°
C11	C10	C9	H9	178.8°	180.0°
C12	C11	C10	H10	179.0°	179.7°
H11C	C1	H12C	H13C	120.0°	120.0°
H8	C8	C9	H9	1.5°	0.0°
H9	C9	C10	H10	1.2°	0.0°
H10	C10	C11	H11	1.0°	0.0°

246704

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