3TA

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C2	C1	doub	1.38Å	1.40Å	Aromatic
C1	C6	sing	1.39Å	1.39Å	Aromatic
C1	C11	sing	1.50Å	1.53Å
C13	CL1	sing	1.74Å	1.74Å
N3	C2	sing	1.32Å	1.33Å	Aromatic
C2	H2	sing	1.08Å	1.08Å
N3	C4	doub	1.32Å	1.35Å	Aromatic
N18	C4	sing	1.38Å	1.32Å
C4	N5	sing	1.32Å	1.35Å	Aromatic
N5	C6	doub	1.34Å	1.35Å	Aromatic
C6	C8	sing	1.48Å	1.39Å
C8	C7	doub	1.39Å	1.40Å	Aromatic
C7	N9	sing	1.38Å	1.34Å
C7	C14	sing	1.40Å	1.40Å	Aromatic
C8	C15	sing	1.40Å	1.39Å	Aromatic
C10	N9	sing	1.33Å	1.34Å
N9	HN9	sing	0.97Å	1.00Å
C11	C10	sing	1.50Å	1.52Å
C10	S16	doub	1.60Å	1.79Å
C11	H11	sing	1.09Å	1.10Å
C11	H11A	sing	1.09Å	1.10Å
C15	C12	doub	1.38Å	1.39Å	Aromatic
C12	C13	sing	1.39Å	1.39Å	Aromatic
C12	H12	sing	1.08Å	1.08Å
C14	C13	doub	1.38Å	1.40Å	Aromatic
C14	H14	sing	1.08Å	1.08Å
C15	H15	sing	1.08Å	1.08Å
N18	C19	sing	1.40Å	1.34Å
N18	HN18	sing	0.97Å	1.00Å
C24	C19	doub	1.39Å	1.41Å	Aromatic
C19	C20	sing	1.39Å	1.39Å	Aromatic
C21	C20	doub	1.38Å	1.40Å	Aromatic
C20	H20	sing	1.08Å	1.08Å
C22	C21	sing	1.38Å	1.39Å	Aromatic
C21	C25	sing	1.51Å	1.56Å
N23	C22	doub	1.32Å	1.32Å	Aromatic
C22	H22	sing	1.08Å	1.08Å
N23	C24	sing	1.32Å	1.34Å	Aromatic
C31	C24	sing	1.51Å	1.53Å
C25	C26	sing	1.53Å	1.53Å
C25	H25	sing	1.09Å	1.10Å
C25	H25A	sing	1.09Å	1.10Å
C26	C27	sing	1.53Å	1.54Å
C26	H26	sing	1.09Å	1.10Å
C26	H26A	sing	1.09Å	1.10Å
N28	C27	sing	1.47Å	1.50Å
C27	H27	sing	1.09Å	1.10Å
C27	H27A	sing	1.09Å	1.10Å
N28	C29	sing	1.47Å	1.50Å
N28	C30	sing	1.47Å	1.49Å
C29	H29	sing	1.09Å	1.10Å
C29	H29A	sing	1.09Å	1.10Å
C29	H29B	sing	1.09Å	1.10Å
C30	H30	sing	1.09Å	1.10Å
C30	H30A	sing	1.09Å	1.10Å
C30	H30B	sing	1.09Å	1.10Å
C31	H31	sing	1.09Å	1.10Å
C31	H31A	sing	1.09Å	1.10Å
C31	H31B	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C6	118.3°	119.1°
C2	C1	C11	114.7°	119.6°
C1	C2	N3	119.9°	119.1°
C1	C2	H2	120.1°	120.4°
C6	C1	C11	127.0°	121.2°
C1	C6	N5	119.8°	118.6°
C1	C6	C8	126.7°	123.0°
C1	C11	C10	109.3°	108.8°
C1	C11	H11	109.5°	109.6°
C1	C11	H11A	109.5°	109.6°
CL1	C13	C12	118.1°	120.0°
CL1	C13	C14	121.2°	120.0°
N3	C2	H2	120.1°	120.5°
C2	N3	C4	120.9°	120.8°
N3	C4	N18	118.9°	119.1°
N3	C4	N5	120.7°	121.8°
N18	C4	N5	120.4°	119.1°
C4	N18	C19	123.1°	120.0°
C4	N18	HN18	118.5°	120.0°
C4	N5	C6	120.4°	120.6°
N5	C6	C8	113.4°	118.5°
C6	C8	C7	125.0°	123.9°
C6	C8	C15	113.7°	116.7°
C8	C7	N9	127.0°	124.0°
C8	C7	C14	119.4°	119.2°
C7	C8	C15	121.3°	119.4°
N9	C7	C14	113.6°	116.7°
C7	N9	C10	130.3°	126.3°
C7	N9	HN9	114.8°	116.8°
C7	C14	C13	119.3°	120.8°
C7	C14	H14	120.3°	119.6°
C8	C15	C12	119.2°	120.6°
C8	C15	H15	120.4°	119.7°
C10	N9	HN9	114.9°	116.9°
N9	C10	C11	125.3°	121.9°
N9	C10	S16	117.8°	119.1°
C11	C10	S16	116.9°	119.1°
C10	C11	H11	109.6°	109.6°
C10	C11	H11A	109.6°	109.5°
H11	C11	H11A	109.4°	109.7°
C15	C12	C13	120.1°	119.9°
C15	C12	H12	120.0°	120.0°
C12	C15	H15	120.4°	119.7°
C13	C12	H12	120.0°	120.1°
C12	C13	C14	120.8°	120.0°
C13	C14	H14	120.3°	119.6°
C19	N18	HN18	118.4°	120.0°
N18	C19	C24	119.4°	120.5°
N18	C19	C20	121.6°	120.5°
C24	C19	C20	118.9°	119.0°
C19	C24	N23	121.4°	120.7°
C19	C24	C31	121.0°	119.6°
C19	C20	C21	117.8°	118.4°
C19	C20	H20	121.1°	120.8°
C21	C20	H20	121.1°	120.8°
C20	C21	C22	120.0°	119.2°
C20	C21	C25	122.0°	120.4°
C22	C21	C25	117.9°	120.4°
C21	C22	N23	121.2°	121.0°
C21	C22	H22	119.4°	119.5°
C21	C25	C26	112.9°	109.5°
C21	C25	H25	108.3°	109.5°
C21	C25	H25A	108.3°	109.4°
N23	C22	H22	119.4°	119.5°
C22	N23	C24	120.6°	121.8°
N23	C24	C31	117.6°	119.7°
C24	C31	H31	109.5°	109.5°
C24	C31	H31A	109.5°	109.5°
C24	C31	H31B	109.4°	109.5°
C26	C25	H25	108.4°	109.5°
C26	C25	H25A	108.3°	109.5°
C25	C26	C27	111.8°	109.5°
C25	C26	H26	108.7°	109.5°
C25	C26	H26A	108.7°	109.5°
H25	C25	H25A	110.6°	109.5°
C27	C26	H26	108.7°	109.4°
C27	C26	H26A	108.7°	109.5°
C26	C27	N28	114.3°	109.5°
C26	C27	H27	107.9°	109.4°
C26	C27	H27A	107.9°	109.5°
H26	C26	H26A	110.2°	109.5°
N28	C27	H27	107.9°	109.5°
N28	C27	H27A	107.9°	109.5°
C27	N28	C29	116.7°	111.0°
C27	N28	C30	106.5°	111.0°
H27	C27	H27A	111.0°	109.5°
C29	N28	C30	111.0°	111.0°
N28	C29	H29	109.5°	109.4°
N28	C29	H29A	109.5°	109.5°
N28	C29	H29B	109.5°	109.5°
N28	C30	H30	109.5°	109.5°
N28	C30	H30A	109.5°	109.5°
N28	C30	H30B	109.4°	109.5°
H29	C29	H29A	109.4°	109.5°
H29	C29	H29B	109.4°	109.4°
H29A	C29	H29B	109.5°	109.5°
H30	C30	H30A	109.4°	109.4°
H30	C30	H30B	109.5°	109.5°
H30A	C30	H30B	109.5°	109.5°
H31	C31	H31A	109.4°	109.5°
H31	C31	H31B	109.5°	109.5°
H31A	C31	H31B	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C6	C11	178.0°	179.7°
C1	C2	N3	H2	180.0°	180.0°
C1	C2	N3	C4	0.1°	0.0°
C2	C1	C6	N5	2.5°	0.4°
C2	C1	C6	C8	177.6°	179.4°
C2	C1	C11	C10	130.3°	117.5°
C2	C1	C11	H11	10.3°	2.3°
C2	C1	C11	H11A	109.7°	122.7°
C6	C1	C2	N3	1.5°	0.2°
C6	C1	C2	H2	178.5°	179.7°
C1	C6	N5	C4	1.9°	0.2°
C1	C6	N5	C8	175.7°	179.8°
C1	C6	C8	C7	28.4°	39.4°
C1	C6	C8	C15	154.0°	140.5°
C6	C1	C11	C10	51.6°	62.2°
C6	C1	C11	H11	171.6°	178.0°
C6	C1	C11	H11A	68.4°	57.6°
C11	C1	C2	N3	179.8°	179.5°
C11	C1	C2	H2	0.2°	0.5°
C11	C1	C6	N5	179.5°	179.4°
C11	C1	C6	C8	4.4°	0.9°
C1	C11	C10	N9	51.0°	63.6°
C1	C11	C10	H11	120.0°	119.8°
C1	C11	C10	H11A	120.0°	119.8°
C1	C11	C10	S16	128.9°	116.4°
C1	C11	H11	H11A	120.0°	120.3°
CL1	C13	C14	C7	179.2°	180.0°
CL1	C13	C12	C15	179.6°	179.8°
CL1	C13	C12	C14	179.5°	179.9°
CL1	C13	C12	H12	0.4°	0.3°
CL1	C13	C14	H14	0.8°	0.1°
C2	N3	C4	N18	179.2°	179.9°
C2	N3	C4	N5	0.8°	0.2°
H2	C2	N3	C4	179.9°	180.0°
N3	C4	N18	N5	180.0°	179.9°
N3	C4	N5	C6	0.2°	0.0°
N3	C4	N18	C19	167.9°	6.3°
N3	C4	N18	HN18	12.1°	173.7°
N18	C4	N5	C6	179.8°	180.0°
C4	N18	C19	HN18	180.0°	180.0°
C4	N18	C19	C24	122.7°	152.1°
C4	N18	C19	C20	58.0°	28.1°
C4	N5	C6	C8	177.6°	179.5°
N5	C4	N18	C19	12.1°	173.8°
N5	C4	N18	HN18	167.9°	6.2°
N5	C6	C8	C7	146.9°	140.9°
N5	C6	C8	C15	30.7°	39.2°
C6	C8	C7	C15	177.4°	179.9°
C6	C8	C7	N9	0.7°	0.8°
C6	C8	C7	C14	177.5°	179.3°
C6	C8	C15	C12	178.1°	179.5°
C6	C8	C15	H15	1.9°	0.4°
C8	C7	N9	C14	178.3°	179.9°
C8	C7	N9	C10	28.9°	42.1°
C8	C7	N9	HN9	151.1°	138.0°
C7	C8	C15	C12	0.4°	0.4°
C8	C7	C14	C13	0.4°	0.4°
C8	C7	C14	H14	179.6°	179.6°
C7	C8	C15	H15	179.6°	179.7°
N9	C7	C8	C15	178.1°	179.3°
C7	N9	C10	HN9	180.0°	179.9°
C7	N9	C10	C11	3.8°	2.3°
C7	N9	C10	S16	176.1°	177.7°
N9	C7	C14	C13	178.8°	179.5°
N9	C7	C14	H14	1.2°	0.4°
C14	C7	C8	C15	0.0°	0.6°
C14	C7	N9	C10	152.8°	138.0°
C14	C7	N9	HN9	27.2°	41.9°
C7	C14	C13	C12	0.4°	0.1°
C7	C14	C13	H14	180.0°	179.9°
C8	C15	C12	H15	180.0°	179.9°
C8	C15	C12	C13	0.4°	0.1°
C8	C15	C12	H12	179.6°	179.9°
N9	C10	C11	S16	179.9°	180.0°
N9	C10	C11	H11	171.0°	176.6°
N9	C10	C11	H11A	69.0°	56.2°
HN9	N9	C10	C11	176.2°	177.8°
HN9	N9	C10	S16	3.9°	2.2°
C10	C11	H11	H11A	120.1°	120.3°
S16	C10	C11	H11	8.9°	3.4°
S16	C10	C11	H11A	111.1°	123.8°
C15	C12	C13	H12	180.0°	179.8°
C15	C12	C13	C14	0.1°	0.1°
C12	C13	C14	H14	179.7°	180.0°
C13	C12	C15	H15	179.6°	180.0°
H12	C12	C13	C14	180.0°	179.7°
H12	C12	C15	H15	0.4°	0.2°
N18	C19	C24	C20	179.4°	179.7°
N18	C19	C20	C21	179.4°	180.0°
N18	C19	C20	H20	0.6°	0.0°
N18	C19	C24	N23	179.9°	179.7°
N18	C19	C24	C31	0.5°	0.2°
HN18	N18	C19	C24	57.3°	27.9°
HN18	N18	C19	C20	122.1°	151.9°
C24	C19	C20	C21	0.1°	0.2°
C24	C19	C20	H20	180.0°	179.8°
C19	C24	N23	C22	0.9°	0.5°
C19	C24	N23	C31	179.7°	179.5°
C19	C24	C31	H31	179.7°	90.5°
C19	C24	C31	H31A	59.7°	29.5°
C19	C24	C31	H31B	60.3°	149.5°
C19	C20	C21	H20	180.0°	180.0°
C19	C20	C21	C22	0.1°	0.0°
C19	C20	C21	C25	180.0°	180.0°
C20	C19	C24	N23	0.5°	0.5°
C20	C19	C24	C31	179.8°	180.0°
C20	C21	C22	C25	179.9°	180.0°
C20	C21	C22	N23	0.3°	0.0°
C20	C21	C22	H22	179.7°	180.0°
C20	C21	C25	C26	82.8°	90.0°
C20	C21	C25	H25	157.2°	150.0°
C20	C21	C25	H25A	37.2°	30.0°
H20	C20	C21	C22	179.9°	180.0°
H20	C20	C21	C25	0.0°	0.0°
C21	C22	N23	H22	180.0°	180.0°
C21	C22	N23	C24	0.8°	0.3°
C22	C21	C25	C26	97.1°	90.0°
C22	C21	C25	H25	22.9°	30.0°
C22	C21	C25	H25A	142.9°	150.0°
C25	C21	C22	N23	179.7°	180.0°
C25	C21	C22	H22	0.3°	0.0°
C21	C25	C26	H25	120.0°	120.0°
C21	C25	C26	H25A	120.0°	120.0°
C21	C25	H25	H25A	118.6°	120.0°
C21	C25	C26	C27	179.0°	180.0°
C21	C25	C26	H26	61.0°	60.0°
C21	C25	C26	H26A	59.0°	60.0°
C22	N23	C24	C31	179.4°	180.0°
H22	C22	N23	C24	179.3°	179.7°
N23	C24	C31	H31	0.0°	90.0°
N23	C24	C31	H31A	120.0°	150.0°
N23	C24	C31	H31B	120.0°	30.0°
C24	C31	H31	H31A	120.0°	120.0°
C24	C31	H31	H31B	120.0°	120.0°
C24	C31	H31A	H31B	120.0°	120.0°
C26	C25	H25	H25A	118.6°	120.0°
C25	C26	C27	H26	120.0°	120.0°
C25	C26	C27	H26A	120.0°	120.0°
C25	C26	H26	H26A	119.0°	120.0°
C25	C26	C27	N28	50.0°	180.0°
C25	C26	C27	H27	170.0°	60.0°
C25	C26	C27	H27A	70.0°	60.0°
H25	C25	C26	C27	59.0°	60.0°
H25	C25	C26	H26	179.0°	180.0°
H25	C25	C26	H26A	61.0°	60.0°
H25A	C25	C26	C27	61.0°	60.0°
H25A	C25	C26	H26	59.0°	60.0°
H25A	C25	C26	H26A	179.0°	180.0°
C27	C26	H26	H26A	119.1°	120.0°
C26	C27	N28	H27	120.0°	120.0°
C26	C27	N28	H27A	120.0°	120.0°
C26	C27	H27	H27A	118.0°	120.0°
C26	C27	N28	C29	56.6°	66.0°
C26	C27	N28	C30	178.8°	170.0°
H26	C26	C27	N28	70.0°	60.0°
H26	C26	C27	H27	50.0°	180.0°
H26	C26	C27	H27A	170.0°	60.0°
H26A	C26	C27	N28	170.0°	60.0°
H26A	C26	C27	H27	70.0°	60.0°
H26A	C26	C27	H27A	50.0°	NaN°
N28	C27	H27	H27A	118.1°	120.0°
C27	N28	C29	C30	122.2°	124.0°
C27	N28	C29	H29	180.0°	60.0°
C27	N28	C29	H29A	60.0°	180.0°
C27	N28	C29	H29B	60.0°	60.0°
C27	N28	C30	H30	180.0°	60.0°
C27	N28	C30	H30A	60.0°	180.0°
C27	N28	C30	H30B	60.0°	60.0°
H27	C27	N28	C29	63.4°	53.9°
H27	C27	N28	C30	61.2°	70.0°
H27A	C27	N28	C29	176.6°	174.0°
H27A	C27	N28	C30	58.9°	50.0°
N28	C29	H29	H29A	120.0°	120.1°
N28	C29	H29	H29B	120.0°	119.9°
N28	C29	H29A	H29B	120.0°	120.0°
C29	N28	C30	H30	52.0°	176.0°
C29	N28	C30	H30A	68.0°	56.0°
C29	N28	C30	H30B	172.0°	64.0°
C30	N28	C29	H29	57.8°	64.0°
C30	N28	C29	H29A	177.8°	56.0°
C30	N28	C29	H29B	62.2°	176.1°
N28	C30	H30	H30A	120.0°	120.0°
N28	C30	H30	H30B	120.0°	120.0°
N28	C30	H30A	H30B	120.0°	120.0°
H29	C29	H29A	H29B	120.0°	120.0°
H30	C30	H30A	H30B	120.0°	120.0°
H31	C31	H31A	H31B	120.0°	120.0°

Definition date:	2011-08-26
Last modified:	2020-06-17
Release status:	REL
Processing site:	RCSB
Derived from:	3THB