3TE

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
S1	C16	sing	1.76Å	1.75Å
S1	C15	sing	1.81Å	1.81Å
N2	C16	doub	1.33Å	1.33Å	Aromatic
N2	C17	sing	1.32Å	1.34Å	Aromatic
C18	C17	sing	1.51Å	1.50Å
C8	C9	doub	1.39Å	1.38Å	Aromatic
C8	C7	sing	1.36Å	1.37Å	Aromatic
C16	N3	sing	1.33Å	1.34Å	Aromatic
C9	C10	sing	1.36Å	1.36Å	Aromatic
C17	C19	doub	1.39Å	1.38Å	Aromatic
C15	C	sing	1.51Å	1.51Å
O	C	doub	1.21Å	1.23Å
C	N	sing	1.35Å	1.36Å
C7	C6	doub	1.41Å	1.42Å	Aromatic
N3	C20	doub	1.32Å	1.34Å	Aromatic
C10	C11	doub	1.41Å	1.41Å	Aromatic
C19	C20	sing	1.39Å	1.37Å	Aromatic
N	C1	sing	1.39Å	1.37Å
C20	C21	sing	1.51Å	1.50Å
S	C1	sing	1.71Å	1.72Å	Aromatic
S	C3	sing	1.76Å	1.74Å	Aromatic
C1	N1	doub	1.30Å	1.30Å	Aromatic
C6	C11	sing	1.42Å	1.43Å	Aromatic
C6	C5	sing	1.40Å	1.43Å	Aromatic
C11	C12	sing	1.41Å	1.41Å	Aromatic
N1	C2	sing	1.32Å	1.37Å	Aromatic
C3	C2	doub	1.33Å	1.35Å	Aromatic
C3	C4	sing	1.51Å	1.51Å
C4	C5	sing	1.51Å	1.52Å
C5	C14	doub	1.36Å	1.38Å	Aromatic
C12	C13	doub	1.36Å	1.36Å	Aromatic
C14	C13	sing	1.39Å	1.38Å	Aromatic
C2	H1	sing	1.08Å	1.08Å
C4	H2	sing	1.09Å	1.10Å
C4	H3	sing	1.09Å	1.10Å
C7	H4	sing	1.08Å	1.08Å
C8	H5	sing	1.08Å	1.08Å
C9	H6	sing	1.08Å	1.08Å
C10	H7	sing	1.08Å	1.08Å
C15	H8	sing	1.09Å	1.10Å
C15	H9	sing	1.09Å	1.10Å
C21	H10	sing	1.09Å	1.10Å
C21	H11	sing	1.09Å	1.10Å
C21	H12	sing	1.09Å	1.10Å
C19	H13	sing	1.08Å	1.08Å
C18	H14	sing	1.09Å	1.10Å
C18	H15	sing	1.09Å	1.10Å
C18	H16	sing	1.09Å	1.10Å
N	H17	sing	0.97Å	1.00Å
C14	H18	sing	1.08Å	1.08Å
C13	H19	sing	1.08Å	1.08Å
C12	H20	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C16	S1	C15	102.3°	100.0°
S1	C16	N2	116.7°	119.2°
S1	C16	N3	115.3°	119.3°
S1	C15	C	121.3°	109.5°
S1	C15	H8	106.4°	109.4°
S1	C15	H9	106.4°	109.5°
C16	N2	C17	115.6°	120.8°
N2	C16	N3	127.8°	121.5°
N2	C17	C18	116.6°	120.4°
N2	C17	C19	121.2°	119.2°
C18	C17	C19	122.2°	120.4°
C17	C18	H14	109.5°	109.5°
C17	C18	H15	109.5°	109.5°
C17	C18	H16	109.4°	109.5°
C9	C8	C7	120.7°	121.0°
C8	C9	C10	120.6°	121.0°
C9	C8	H5	119.7°	119.5°
C8	C9	H6	119.7°	119.5°
C8	C7	C6	121.0°	119.6°
C8	C7	H4	119.5°	120.2°
C7	C8	H5	119.6°	119.5°
C16	N3	C20	115.5°	120.8°
C9	C10	C11	120.8°	119.7°
C10	C9	H6	119.7°	119.5°
C9	C10	H7	119.6°	120.2°
C17	C19	C20	118.4°	118.6°
C17	C19	H13	120.8°	120.7°
C15	C	O	122.7°	120.0°
C15	C	N	113.6°	120.0°
C	C15	H8	106.5°	109.5°
C	C15	H9	106.5°	109.5°
O	C	N	123.4°	120.0°
C	N	C1	123.9°	120.0°
C	N	H17	118.1°	120.0°
C7	C6	C11	117.7°	119.4°
C7	C6	C5	123.2°	121.3°
C6	C7	H4	119.5°	120.2°
N3	C20	C19	121.3°	119.2°
N3	C20	C21	116.3°	120.4°
C10	C11	C6	119.2°	119.4°
C10	C11	C12	122.0°	121.3°
C11	C10	H7	119.6°	120.1°
C19	C20	C21	122.2°	120.4°
C20	C19	H13	120.8°	120.7°
N	C1	S	124.6°	125.0°
N	C1	N1	119.3°	124.9°
C1	N	H17	118.0°	120.0°
C20	C21	H10	109.5°	109.5°
C20	C21	H11	109.5°	109.4°
C20	C21	H12	109.5°	109.4°
C1	S	C3	88.5°	90.4°
S	C1	N1	116.0°	110.1°
S	C3	C2	108.9°	108.0°
S	C3	C4	123.8°	126.0°
C1	N1	C2	109.3°	116.9°
C11	C6	C5	119.1°	119.3°
C6	C11	C12	118.9°	119.3°
C6	C5	C4	121.1°	120.1°
C6	C5	C14	118.9°	119.7°
C11	C12	C13	120.7°	119.7°
C11	C12	H20	119.6°	120.1°
N1	C2	C3	117.3°	114.6°
N1	C2	H1	121.4°	122.7°
C2	C3	C4	127.3°	126.0°
C3	C2	H1	121.4°	122.7°
C3	C4	C5	117.4°	109.5°
C3	C4	H2	107.4°	109.5°
C3	C4	H3	107.5°	109.4°
C4	C5	C14	119.9°	120.2°
C5	C4	H2	107.5°	109.5°
C5	C4	H3	107.4°	109.5°
C5	C14	C13	121.6°	121.0°
C5	C14	H18	119.2°	119.5°
C12	C13	C14	120.8°	121.0°
C12	C13	H19	119.6°	119.5°
C13	C12	H20	119.7°	120.2°
C13	C14	H18	119.2°	119.5°
C14	C13	H19	119.6°	119.5°
H2	C4	H3	109.5°	109.5°
H8	C15	H9	109.4°	109.4°
H10	C21	H11	109.5°	109.5°
H10	C21	H12	109.5°	109.4°
H11	C21	H12	109.4°	109.5°
H14	C18	H15	109.5°	109.5°
H14	C18	H16	109.5°	109.5°
H15	C18	H16	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
S1	C16	N2	N3	174.1°	180.0°
S1	C16	N2	C17	180.0°	180.0°
C16	S1	C15	C	90.1°	180.0°
S1	C16	N3	C20	176.4°	180.0°
C16	S1	C15	H8	148.2°	60.0°
C16	S1	C15	H9	31.6°	60.0°
C15	S1	C16	N2	170.5°	180.0°
C15	S1	C16	N3	14.6°	0.0°
S1	C15	C	H8	121.6°	120.0°
S1	C15	C	H9	121.7°	120.0°
S1	C15	C	O	112.0°	0.0°
S1	C15	C	N	73.9°	180.0°
S1	C15	H8	H9	114.6°	120.0°
C16	N2	C17	C18	172.4°	179.9°
C16	N2	C17	C19	5.0°	0.0°
N2	C16	N3	C20	2.2°	0.1°
N2	C17	C18	C19	177.3°	179.9°
C17	N2	C16	N3	5.9°	0.0°
N2	C17	C19	C20	1.0°	0.0°
N2	C17	C19	H13	179.0°	180.0°
N2	C17	C18	H14	0.0°	90.0°
N2	C17	C18	H15	120.0°	150.0°
N2	C17	C18	H16	120.0°	30.1°
C18	C17	C19	C20	176.3°	179.9°
C18	C17	C19	H13	3.8°	0.0°
C17	C18	H14	H15	120.0°	120.0°
C17	C18	H14	H16	120.0°	120.0°
C17	C18	H15	H16	120.0°	120.0°
C9	C8	C7	H5	180.0°	180.0°
C8	C9	C10	H6	180.0°	180.0°
C9	C8	C7	C6	0.5°	0.0°
C8	C9	C10	C11	0.1°	0.0°
C9	C8	C7	H4	179.5°	180.0°
C8	C9	C10	H7	179.9°	179.9°
C7	C8	C9	C10	0.4°	0.0°
C8	C7	C6	H4	180.0°	179.9°
C8	C7	C6	C11	0.3°	0.0°
C8	C7	C6	C5	178.1°	180.0°
C7	C8	C9	H6	179.7°	180.0°
C16	N3	C20	C19	2.4°	0.1°
C16	N3	C20	C21	173.1°	180.0°
C9	C10	C11	H7	180.0°	179.9°
C9	C10	C11	C6	0.1°	0.1°
C9	C10	C11	C12	179.7°	179.9°
C10	C9	C8	H5	179.7°	180.0°
C17	C19	C20	N3	2.9°	0.1°
C17	C19	C20	H13	180.0°	180.0°
C17	C19	C20	C21	172.3°	179.9°
C19	C17	C18	H14	177.3°	90.0°
C19	C17	C18	H15	62.6°	30.1°
C19	C17	C18	H16	57.3°	150.0°
C15	C	O	N	173.5°	180.0°
C15	C	N	C1	168.0°	180.0°
C	C15	H8	H9	114.7°	120.0°
C15	C	N	H17	12.0°	0.0°
O	C	N	C1	18.0°	0.0°
O	C	C15	H8	9.7°	120.0°
O	C	C15	H9	126.4°	120.0°
O	C	N	H17	162.0°	180.0°
C	N	C1	H17	180.0°	180.0°
C	N	C1	S	11.7°	179.7°
C	N	C1	N1	173.1°	0.1°
N	C	C15	H8	164.4°	60.0°
N	C	C15	H9	47.7°	60.0°
C7	C6	C11	C10	0.1°	0.1°
C7	C6	C11	C5	178.5°	180.0°
C7	C6	C11	C12	179.8°	179.9°
C7	C6	C5	C4	6.1°	0.0°
C7	C6	C5	C14	178.2°	179.7°
C6	C7	C8	H5	179.5°	180.0°
N3	C20	C19	C21	175.3°	179.9°
N3	C20	C21	H10	0.0°	89.9°
N3	C20	C21	H11	120.0°	150.0°
N3	C20	C21	H12	120.0°	30.1°
N3	C20	C19	H13	177.1°	180.0°
C10	C11	C6	C12	179.7°	179.8°
C10	C11	C6	C5	178.5°	180.0°
C10	C11	C12	C13	178.1°	179.7°
C11	C10	C9	H6	179.9°	179.9°
C10	C11	C12	H20	1.9°	0.1°
C19	C20	C21	H10	175.5°	90.0°
C19	C20	C21	H11	64.5°	30.1°
C19	C20	C21	H12	55.5°	150.1°
N	C1	S	N1	175.3°	179.7°
N	C1	S	C3	174.2°	179.7°
N	C1	N1	C2	174.8°	179.7°
C20	C21	H10	H11	120.0°	120.0°
C20	C21	H10	H12	120.0°	120.0°
C20	C21	H11	H12	120.0°	119.9°
C21	C20	C19	H13	7.7°	0.1°
S	C1	N1	C2	0.8°	0.0°
C1	S	C3	C2	1.1°	0.0°
C1	S	C3	C4	179.4°	180.0°
S	C1	N	H17	168.3°	0.3°
C3	S	C1	N1	1.1°	0.0°
S	C3	C2	N1	0.9°	0.0°
S	C3	C2	C4	178.2°	180.0°
S	C3	C4	C5	137.7°	90.0°
S	C3	C2	H1	179.1°	180.0°
S	C3	C4	H2	16.6°	30.0°
S	C3	C4	H3	101.1°	150.0°
C1	N1	C2	C3	0.1°	0.0°
C1	N1	C2	H1	179.9°	179.9°
N1	C1	N	H17	6.9°	180.0°
C11	C6	C5	C4	175.5°	180.0°
C11	C6	C5	C14	0.2°	0.4°
C6	C11	C12	C13	1.6°	0.1°
C11	C6	C7	H4	179.7°	179.9°
C6	C11	C10	H7	179.9°	180.0°
C6	C11	C12	H20	178.4°	179.9°
C5	C6	C11	C12	1.3°	0.1°
C6	C5	C4	C3	64.9°	85.3°
C6	C5	C4	C14	175.7°	179.7°
C6	C5	C14	C13	1.5°	0.3°
C6	C5	C4	H2	56.2°	34.7°
C6	C5	C4	H3	173.9°	154.7°
C5	C6	C7	H4	1.9°	0.1°
C6	C5	C14	H18	178.5°	179.7°
C11	C12	C13	H20	180.0°	179.8°
C11	C12	C13	C14	0.4°	0.2°
C12	C11	C10	H7	0.3°	0.2°
C11	C12	C13	H19	179.6°	179.8°
N1	C2	C3	H1	180.0°	180.0°
N1	C2	C3	C4	179.2°	180.0°
C2	C3	C4	C5	40.3°	90.0°
C2	C3	C4	H2	161.4°	150.0°
C2	C3	C4	H3	80.9°	30.0°
C3	C4	C5	H2	121.1°	120.0°
C3	C4	C5	H3	121.2°	119.9°
C3	C4	C5	C14	110.7°	95.0°
C4	C3	C2	H1	0.8°	0.0°
C3	C4	H2	H3	116.4°	119.9°
C4	C5	C14	C13	174.3°	180.0°
C5	C4	H2	H3	116.4°	120.0°
C4	C5	C14	H18	5.7°	0.0°
C5	C14	C13	C12	1.2°	0.0°
C5	C14	C13	H18	180.0°	180.0°
C14	C5	C4	H2	128.1°	145.0°
C14	C5	C4	H3	10.4°	24.9°
C5	C14	C13	H19	178.8°	180.0°
C12	C13	C14	H19	180.0°	180.0°
C12	C13	C14	H18	178.8°	180.0°
C14	C13	C12	H20	179.6°	180.0°
H4	C7	C8	H5	0.5°	0.1°
H5	C8	C9	H6	0.3°	0.0°
H6	C9	C10	H7	0.1°	0.1°
H10	C21	H11	H12	120.0°	120.0°
H14	C18	H15	H16	120.0°	120.0°
H18	C14	C13	H19	1.2°	0.0°
H19	C13	C12	H20	0.4°	0.0°

Release date:	2015-02-25
Definition date:	2014-10-23
Last modified:	2015-02-20
Release status:	REL
Processing site:	RCSB
Derived from:	4RMG