T4J

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C	sing	1.51Å	1.49Å
C1	O	doub	1.21Å	1.22Å
N	C1	sing	1.35Å	1.33Å
C2	N	sing	1.40Å	1.40Å
C3	C2	doub	1.39Å	1.39Å	Aromatic
C4	C3	sing	1.38Å	1.38Å	Aromatic
C5	C4	doub	1.38Å	1.38Å	Aromatic
C6	C5	sing	1.40Å	1.39Å	Aromatic
C6	C7	doub	1.39Å	1.40Å	Aromatic
C7	C2	sing	1.39Å	1.39Å	Aromatic
C8	C6	sing	1.48Å	1.50Å
O1	C8	doub	1.22Å	1.23Å
C8	N1	sing	1.35Å	1.34Å
N1	C9	sing	1.46Å	1.47Å
C10	C9	sing	1.53Å	1.51Å
S	C10	sing	1.82Å	1.80Å
C11	S	sing	1.82Å	1.80Å
C12	C11	sing	1.53Å	1.51Å
N1	C12	sing	1.46Å	1.47Å
C4	H4	sing	1.08Å	1.08Å
C5	H5	sing	1.08Å	1.08Å
C7	H6	sing	1.08Å	1.08Å
C10	H9	sing	1.09Å	1.10Å
C10	H10	sing	1.09Å	1.10Å
N	H2	sing	0.97Å	1.00Å
C	H	sing	1.09Å	1.10Å
C	H15	sing	1.09Å	1.10Å
C	H1	sing	1.09Å	1.10Å
C11	H11	sing	1.09Å	1.10Å
C11	H12	sing	1.09Å	1.10Å
C12	H13	sing	1.09Å	1.10Å
C12	H14	sing	1.09Å	1.10Å
C3	H3	sing	1.08Å	1.08Å
C9	H7	sing	1.09Å	1.10Å
C9	H8	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C	C1	O	123.4°	120.0°
C	C1	N	110.3°	120.0°
C1	C	H	109.5°	109.5°
C1	C	H15	109.5°	109.5°
C1	C	H1	109.5°	109.5°
O	C1	N	126.4°	120.0°
C1	N	C2	127.3°	120.0°
C1	N	H2	116.4°	120.0°
N	C2	C3	117.5°	120.0°
N	C2	C7	121.5°	120.0°
C2	N	H2	116.3°	119.9°
C2	C3	C4	119.4°	120.2°
C3	C2	C7	120.9°	120.0°
C2	C3	H3	120.3°	119.9°
C3	C4	C5	120.3°	120.2°
C3	C4	H4	119.8°	119.9°
C4	C3	H3	120.3°	119.9°
C4	C5	C6	120.6°	120.0°
C5	C4	H4	119.8°	119.9°
C4	C5	H5	119.7°	120.0°
C5	C6	C7	119.5°	119.8°
C5	C6	C8	120.8°	120.1°
C6	C5	H5	119.7°	120.1°
C6	C7	C2	119.2°	119.8°
C7	C6	C8	119.6°	120.1°
C6	C7	H6	120.4°	120.1°
C2	C7	H6	120.4°	120.1°
C6	C8	O1	119.0°	120.0°
C6	C8	N1	118.4°	120.0°
O1	C8	N1	122.6°	120.0°
C8	N1	C9	123.7°	119.6°
C8	N1	C12	122.9°	119.6°
N1	C9	C10	110.8°	109.5°
C9	N1	C12	113.3°	120.7°
N1	C9	H7	109.1°	109.5°
N1	C9	H8	109.2°	109.5°
C9	C10	S	112.3°	108.8°
C9	C10	H9	108.8°	109.6°
C9	C10	H10	108.8°	109.5°
C10	C9	H7	109.2°	109.4°
C10	C9	H8	109.1°	109.5°
C10	S	C11	96.2°	102.3°
S	C10	H9	108.7°	109.6°
S	C10	H10	108.8°	109.8°
S	C11	C12	112.6°	108.8°
S	C11	H11	108.7°	109.6°
S	C11	H12	108.7°	109.6°
C11	C12	N1	111.0°	109.5°
C12	C11	H11	108.7°	109.6°
C12	C11	H12	108.7°	109.7°
C11	C12	H13	109.1°	109.5°
C11	C12	H14	109.1°	109.4°
N1	C12	H13	109.1°	109.5°
N1	C12	H14	109.1°	109.5°
H9	C10	H10	109.5°	109.6°
H	C	H15	109.5°	109.4°
H	C	H1	109.4°	109.5°
H15	C	H1	109.5°	109.5°
H11	C11	H12	109.5°	109.6°
H13	C12	H14	109.5°	109.5°
H7	C9	H8	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C	C1	O	N	179.6°	179.9°
C	C1	N	C2	156.3°	174.9°
C	C1	N	H2	23.7°	5.2°
C1	C	H	H15	120.0°	120.0°
C1	C	H	H1	120.0°	120.0°
C1	C	H15	H1	120.0°	120.0°
O	C1	N	C2	23.3°	5.1°
O	C1	N	H2	156.6°	174.9°
O	C1	C	H	0.0°	89.9°
O	C1	C	H15	120.0°	30.0°
O	C1	C	H1	120.0°	150.1°
C1	N	C2	H2	180.0°	179.9°
C1	N	C2	C3	128.3°	153.2°
C1	N	C2	C7	50.0°	26.9°
N	C1	C	H	179.7°	90.0°
N	C1	C	H15	60.3°	150.0°
N	C1	C	H1	59.7°	30.0°
N	C2	C3	C7	178.2°	179.9°
N	C2	C3	C4	178.9°	180.0°
N	C2	C7	C6	179.5°	180.0°
N	C2	C7	H6	0.6°	0.1°
N	C2	C3	H3	1.1°	0.3°
C2	C3	C4	H3	180.0°	179.7°
C2	C3	C4	C5	0.0°	0.0°
C3	C2	C7	C6	1.3°	0.1°
C2	C3	C4	H4	179.9°	179.7°
C3	C2	C7	H6	178.7°	180.0°
C3	C2	N	H2	51.7°	26.7°
C3	C4	C5	H4	180.0°	179.7°
C3	C4	C5	C6	0.1°	0.0°
C4	C3	C2	C7	0.7°	0.1°
C3	C4	C5	H5	179.9°	180.0°
C4	C5	C6	H5	180.0°	180.0°
C4	C5	C6	C7	0.7°	0.0°
C4	C5	C6	C8	179.4°	180.0°
C5	C4	C3	H3	180.0°	179.7°
C5	C6	C7	C8	178.7°	179.9°
C5	C6	C7	C2	1.3°	0.1°
C5	C6	C8	O1	99.8°	145.0°
C5	C6	C8	N1	81.3°	34.9°
C6	C5	C4	H4	179.9°	179.7°
C5	C6	C7	H6	178.7°	180.0°
C6	C7	C2	H6	180.0°	179.9°
C7	C6	C8	O1	81.6°	35.0°
C7	C6	C8	N1	97.3°	145.1°
C7	C6	C5	H5	179.3°	180.0°
C2	C7	C6	C8	180.0°	180.0°
C7	C2	N	H2	130.1°	153.2°
C7	C2	C3	H3	179.3°	179.7°
C6	C8	O1	N1	178.9°	179.9°
C6	C8	N1	C9	5.2°	4.9°
C6	C8	N1	C12	177.4°	175.4°
C8	C6	C5	H5	0.6°	0.0°
C8	C6	C7	H6	0.0°	0.1°
O1	C8	N1	C9	173.7°	175.2°
O1	C8	N1	C12	3.7°	4.5°
C8	N1	C9	C12	177.6°	179.6°
C8	N1	C9	C10	117.9°	115.2°
C8	N1	C12	C11	118.4°	115.2°
C8	N1	C12	H13	1.8°	4.8°
C8	N1	C12	H14	121.3°	124.8°
C8	N1	C9	H7	2.3°	124.8°
C8	N1	C9	H8	121.9°	4.7°
N1	C9	C10	H7	120.2°	120.0°
N1	C9	C10	H8	120.2°	120.0°
N1	C9	C10	S	63.3°	57.7°
C9	N1	C12	C11	63.9°	65.1°
N1	C9	C10	H9	57.1°	177.4°
N1	C9	C10	H10	176.3°	62.2°
C9	N1	C12	H13	175.8°	174.9°
C9	N1	C12	H14	56.3°	54.8°
N1	C9	H7	H8	119.4°	120.0°
C9	C10	S	H9	120.4°	119.7°
C9	C10	S	H10	120.4°	119.8°
C9	C10	S	C11	54.7°	54.6°
C10	C9	N1	C12	64.5°	65.1°
C9	C10	H9	H10	118.7°	120.2°
C10	C9	H7	H8	119.4°	120.0°
C10	S	C11	C12	54.2°	54.6°
S	C10	H9	H10	118.7°	120.5°
C10	S	C11	H11	66.3°	65.2°
C10	S	C11	H12	174.7°	174.5°
S	C10	C9	H7	176.5°	62.3°
S	C10	C9	H8	56.9°	177.7°
S	C11	C12	H11	120.5°	119.8°
S	C11	C12	H12	120.5°	119.8°
S	C11	C12	N1	62.2°	57.7°
C11	S	C10	H9	65.8°	174.3°
C11	S	C10	H10	175.1°	65.2°
S	C11	H11	H12	118.5°	120.3°
S	C11	C12	H13	177.5°	177.7°
S	C11	C12	H14	58.0°	62.3°
C11	C12	N1	H13	120.2°	120.0°
C11	C12	N1	H14	120.2°	119.9°
C12	C11	H11	H12	118.6°	120.4°
C11	C12	H13	H14	119.3°	120.0°
N1	C12	C11	H11	58.2°	62.2°
N1	C12	C11	H12	177.3°	177.5°
N1	C12	H13	H14	119.3°	120.0°
C12	N1	C9	H7	175.3°	54.8°
C12	N1	C9	H8	55.7°	174.9°
H4	C4	C5	H5	0.1°	0.3°
H4	C4	C3	H3	0.1°	0.0°
H9	C10	C9	H7	63.1°	57.4°
H9	C10	C9	H8	177.3°	62.6°
H10	C10	C9	H7	56.1°	177.7°
H10	C10	C9	H8	63.5°	57.7°
H	C	H15	H1	120.0°	120.0°
H11	C11	C12	H13	62.0°	57.9°
H11	C11	C12	H14	178.4°	177.9°
H12	C11	C12	H13	57.0°	62.5°
H12	C11	C12	H14	62.5°	57.5°

Release date:	2020-03-25
Definition date:	2020-03-16
Last modified:	2020-03-20
Release status:	REL
Processing site:	RCSB
Derived from:	5REV