S98

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N2	C3	sing	1.39Å	1.37Å	Aromatic
N2	C1	sing	1.37Å	1.31Å	Aromatic
C3	C12	doub	1.41Å	1.39Å	Aromatic
C3	C4	sing	1.38Å	1.40Å	Aromatic
C12	N13	sing	1.36Å	1.34Å	Aromatic
C12	C11	sing	1.40Å	1.39Å	Aromatic
N13	C1	doub	1.31Å	1.27Å	Aromatic
C1	N14	sing	1.38Å	1.32Å
N14	C15	sing	1.47Å	1.45Å
C15	C16	sing	1.51Å	1.51Å
C16	C121	doub	1.33Å	1.54Å	Aromatic
C16	S1	sing	1.76Å	1.54Å	Aromatic
C11	C10	doub	1.39Å	1.40Å	Aromatic
C10	C5	sing	1.42Å	1.39Å	Aromatic
C10	N9	sing	1.36Å	1.37Å
C5	C6	sing	1.47Å	1.51Å
C5	C4	doub	1.39Å	1.40Å	Aromatic
C6	O21	doub	1.22Å	1.23Å
C6	N7	sing	1.35Å	1.32Å
N7	C8	sing	1.37Å	1.32Å
C8	N22	sing	1.37Å	1.32Å
C8	N9	doub	1.31Å	1.29Å
C121	C13	sing	1.38Å	1.54Å	Aromatic
C13	C14	doub	1.33Å	1.54Å	Aromatic
C14	S1	sing	1.76Å	1.54Å	Aromatic
N2	HN2	sing	0.97Å	1.00Å
N14	HN14	sing	0.97Å	1.00Å
C15	H15	sing	1.09Å	1.10Å
C15	H15A	sing	1.09Å	1.10Å
C11	H11	sing	1.08Å	1.08Å
N7	HN7	sing	0.97Å	1.00Å
N22	HN22	sing	0.97Å	1.00Å
N22	HN2A	sing	0.97Å	1.00Å
C4	H4	sing	1.08Å	1.08Å
C121	H111	sing	1.08Å	1.08Å
C13	H13	sing	1.08Å	1.08Å
C14	H151	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C3	N2	C1	106.4°	107.1°
N2	C3	C12	106.4°	106.0°
N2	C3	C4	132.0°	133.4°
C3	N2	HN2	126.8°	126.5°
N2	C1	N13	110.7°	110.0°
N2	C1	N14	124.4°	124.9°
C1	N2	HN2	126.8°	126.4°
C12	C3	C4	121.3°	120.5°
C3	C12	N13	104.9°	107.0°
C3	C12	C11	121.8°	120.1°
C3	C4	C5	116.0°	119.6°
C3	C4	H4	122.0°	120.2°
N13	C12	C11	133.2°	132.8°
C12	N13	C1	110.4°	109.8°
C12	C11	C10	116.0°	119.6°
C12	C11	H11	122.0°	120.2°
N13	C1	N14	124.5°	125.0°
C1	N14	C15	121.7°	120.0°
C1	N14	HN14	105.6°	120.0°
N14	C15	C16	113.1°	109.5°
C15	N14	HN14	105.6°	120.0°
N14	C15	H15	108.3°	109.4°
N14	C15	H15A	107.4°	109.5°
C15	C16	C121	115.9°	125.2°
C15	C16	S1	83.4°	125.2°
C16	C15	H15	108.3°	109.5°
C16	C15	H15A	107.5°	109.5°
C121	C16	S1	108.0°	109.6°
C16	C121	C13	108.0°	114.9°
C16	C121	H111	126.0°	122.5°
C16	S1	C14	108.0°	91.0°
C11	C10	C5	121.4°	119.7°
C11	C10	N9	119.2°	121.2°
C10	C11	H11	122.0°	120.2°
C5	C10	N9	119.2°	119.0°
C10	C5	C6	115.8°	118.1°
C10	C5	C4	121.3°	120.4°
C10	N9	C8	121.5°	121.5°
C6	C5	C4	122.8°	121.6°
C5	C6	O21	116.2°	121.2°
C5	C6	N7	118.4°	117.7°
C5	C4	H4	122.0°	120.2°
O21	C6	N7	125.4°	121.2°
C6	N7	C8	120.6°	120.6°
C6	N7	HN7	119.7°	119.7°
N7	C8	N22	119.7°	118.4°
N7	C8	N9	124.3°	123.2°
C8	N7	HN7	119.7°	119.7°
N22	C8	N9	115.5°	118.4°
C8	N22	HN22	110.8°	120.0°
C8	N22	HN2A	124.6°	120.0°
C121	C13	C14	108.0°	114.9°
C13	C121	H111	126.0°	122.5°
C121	C13	H13	126.0°	122.5°
C13	C14	S1	108.0°	109.6°
C14	C13	H13	126.0°	122.5°
C13	C14	H151	126.0°	125.2°
S1	C14	H151	126.0°	125.2°
H15	C15	H15A	112.4°	109.5°
HN22	N22	HN2A	124.5°	119.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C3	N2	C1	HN2	180.0°	179.7°
N2	C3	C12	C4	175.3°	179.9°
N2	C3	C12	N13	4.1°	0.0°
N2	C3	C12	C11	176.0°	180.0°
C3	N2	C1	N13	11.2°	0.0°
C3	N2	C1	N14	176.1°	179.9°
N2	C3	C4	C5	174.1°	179.9°
N2	C3	C4	H4	5.9°	0.0°
C1	N2	C3	C12	9.2°	0.0°
C1	N2	C3	C4	176.3°	180.0°
N2	C1	N13	C12	8.9°	0.0°
N2	C1	N13	N14	172.7°	179.9°
N2	C1	N14	C15	172.8°	0.0°
N2	C1	N14	HN14	67.2°	180.0°
C3	C12	N13	C11	179.9°	180.0°
C3	C12	N13	C1	2.6°	0.0°
C3	C12	C11	C10	11.5°	0.0°
C12	C3	C4	C5	12.0°	0.0°
C12	C3	N2	HN2	170.8°	179.8°
C3	C12	C11	H11	168.5°	180.0°
C12	C3	C4	H4	167.9°	179.9°
C4	C3	C12	N13	179.4°	180.0°
C4	C3	C12	C11	0.7°	0.0°
C3	C4	C5	C10	11.1°	0.0°
C3	C4	C5	C6	173.7°	180.0°
C3	C4	C5	H4	180.0°	180.0°
C4	C3	N2	HN2	3.7°	0.3°
C12	N13	C1	N14	178.5°	180.0°
N13	C12	C11	C10	168.3°	180.0°
N13	C12	C11	H11	11.6°	0.1°
C11	C12	N13	C1	177.3°	180.0°
C12	C11	C10	H11	180.0°	180.0°
C12	C11	C10	C5	12.4°	0.0°
C12	C11	C10	N9	172.3°	180.0°
N13	C1	N14	C15	1.1°	180.0°
N13	C1	N2	HN2	168.8°	179.7°
N13	C1	N14	HN14	121.1°	0.1°
C1	N14	C15	HN14	120.0°	180.0°
C1	N14	C15	C16	179.6°	180.0°
N14	C1	N2	HN2	3.9°	0.2°
C1	N14	C15	H15	59.6°	60.0°
C1	N14	C15	H15A	62.0°	60.0°
N14	C15	C16	H15	120.0°	119.9°
N14	C15	C16	H15A	118.4°	120.0°
N14	C15	C16	C121	17.2°	90.0°
N14	C15	C16	S1	124.1°	90.4°
N14	C15	H15	H15A	118.5°	120.0°
C15	C16	C121	S1	91.4°	179.7°
C15	C16	C121	C13	91.4°	180.0°
C15	C16	S1	C14	115.2°	180.0°
C16	C15	N14	HN14	60.4°	0.1°
C16	C15	H15	H15A	118.6°	120.1°
C15	C16	C121	H111	88.6°	0.1°
C16	C121	C13	H111	180.0°	179.9°
C16	C121	C13	C14	0.0°	0.1°
C121	C16	S1	C14	0.0°	0.3°
C121	C16	C15	H15	137.2°	29.9°
C121	C16	C15	H15A	101.2°	150.0°
C16	C121	C13	H13	180.0°	180.0°
S1	C16	C121	C13	0.0°	0.3°
C16	S1	C14	C13	0.0°	0.3°
S1	C16	C15	H15	115.9°	149.7°
S1	C16	C15	H15A	5.7°	29.7°
S1	C16	C121	H111	180.0°	179.8°
C16	S1	C14	H151	180.0°	179.8°
C11	C10	C5	N9	175.3°	179.9°
C11	C10	C5	C6	174.4°	180.0°
C11	C10	C5	C4	1.1°	0.0°
C11	C10	N9	C8	179.1°	179.9°
C10	C5	C6	C4	175.5°	180.0°
C10	C5	C6	O21	177.3°	180.0°
C10	C5	C6	N7	4.6°	0.0°
C5	C10	N9	C8	3.7°	0.0°
C5	C10	C11	H11	167.6°	180.0°
C10	C5	C4	H4	168.8°	180.0°
N9	C10	C5	C6	0.9°	0.0°
N9	C10	C5	C4	176.5°	180.0°
C10	N9	C8	N7	4.9°	0.0°
C10	N9	C8	N22	177.1°	180.0°
N9	C10	C11	H11	7.7°	0.1°
C5	C6	O21	N7	177.9°	180.0°
C5	C6	N7	C8	3.9°	0.0°
C5	C6	N7	HN7	176.1°	180.0°
C6	C5	C4	H4	6.4°	0.0°
C4	C5	C6	O21	1.9°	0.1°
C4	C5	C6	N7	179.9°	180.0°
O21	C6	N7	C8	178.2°	180.0°
O21	C6	N7	HN7	1.7°	0.1°
C6	N7	C8	HN7	180.0°	179.9°
C6	N7	C8	N22	172.7°	180.0°
C6	N7	C8	N9	0.8°	0.1°
N7	C8	N22	N9	172.6°	180.0°
N7	C8	N22	HN22	180.0°	0.0°
N7	C8	N22	HN2A	0.0°	180.0°
N22	C8	N7	HN7	7.2°	0.1°
C8	N22	HN22	HN2A	180.0°	180.0°
N9	C8	N7	HN7	179.2°	180.0°
N9	C8	N22	HN22	7.4°	180.0°
N9	C8	N22	HN2A	172.6°	0.0°
C121	C13	C14	H13	180.0°	179.9°
C121	C13	C14	S1	0.0°	0.2°
C121	C13	C14	H151	180.0°	180.0°
C13	C14	S1	H151	180.0°	179.9°
C14	C13	C121	H111	180.0°	180.0°
S1	C14	C13	H13	180.0°	179.7°
HN14	N14	C15	H15	179.6°	120.0°
HN14	N14	C15	H15A	58.0°	120.0°
H111	C121	C13	H13	0.0°	0.1°
H13	C13	C14	H151	0.0°	0.2°

Definition date:	2008-01-31
Last modified:	2020-06-17
Release status:	REL
Processing site:	PDBJ
Derived from:	3C2Z