4TR

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
S1	O1	doub	1.42Å	1.62Å
S1	O2	doub	1.42Å	1.61Å
S1	O3	sing	1.52Å	1.35Å
S1	N1	sing	1.66Å	1.66Å
O3	C1	sing	1.36Å	1.36Å
N1	HN11	sing	0.97Å	1.02Å
N1	HN12	sing	0.97Å	1.02Å
C1	C2	doub	1.39Å	1.38Å	Aromatic
C1	C6	sing	1.39Å	1.46Å	Aromatic
C2	C3	sing	1.38Å	1.34Å	Aromatic
C2	H2	sing	1.08Å	1.10Å
C3	C4	doub	1.38Å	1.39Å	Aromatic
C3	H3	sing	1.08Å	1.10Å
C4	C5	sing	1.38Å	1.44Å	Aromatic
C4	C7	sing	1.51Å	1.44Å
C5	C6	doub	1.38Å	1.37Å	Aromatic
C5	H5	sing	1.08Å	1.10Å
C6	BR	sing	1.89Å	1.80Å
C7	N3	sing	1.47Å	1.49Å
C7	H71	sing	1.09Å	1.11Å
C7	H72	sing	1.09Å	1.11Å
C8	N2	trip	1.14Å	1.18Å
C8	C9	sing	1.43Å	1.42Å
C9	C10	sing	1.40Å	1.44Å	Aromatic
C9	C14	doub	1.40Å	1.44Å	Aromatic
C10	C11	doub	1.38Å	1.40Å	Aromatic
C10	H10	sing	1.08Å	1.10Å
C11	C12	sing	1.39Å	1.44Å	Aromatic
C11	H11	sing	1.08Å	1.10Å
C12	C13	doub	1.39Å	1.42Å	Aromatic
C12	N3	sing	1.39Å	1.45Å
C13	C14	sing	1.38Å	1.42Å	Aromatic
C13	H13	sing	1.08Å	1.10Å
C14	H14	sing	1.08Å	1.10Å
N3	N6	sing	1.40Å	1.47Å
N4	N5	sing	1.29Å	1.23Å	Aromatic
N4	C15	doub	1.31Å	1.28Å	Aromatic
N5	C17	doub	1.30Å	1.40Å	Aromatic
C17	N6	sing	1.36Å	1.58Å	Aromatic
C17	H17	sing	1.08Å	1.10Å
N6	C15	sing	1.35Å	1.46Å	Aromatic
C15	H15	sing	1.08Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	S1	O2	119.6°	125.4°
O1	S1	O3	105.8°	105.7°
O1	S1	N1	113.1°	105.8°
O2	S1	O3	104.7°	105.8°
O2	S1	N1	110.9°	105.8°
O3	S1	N1	100.4°	107.4°
S1	O3	C1	132.5°	106.8°
S1	N1	HN11	110.9°	120.0°
S1	N1	HN12	113.1°	120.0°
O3	C1	C2	111.1°	120.1°
O3	C1	C6	125.9°	120.1°
HN11	N1	HN12	110.9°	120.0°
C2	C1	C6	122.9°	119.9°
C1	C2	C3	119.7°	120.0°
C1	C2	H2	121.3°	120.0°
C1	C6	C5	117.2°	119.9°
C1	C6	BR	123.4°	120.0°
C3	C2	H2	119.1°	120.1°
C2	C3	C4	119.2°	120.1°
C2	C3	H3	118.9°	120.0°
C4	C3	H3	121.9°	120.0°
C3	C4	C5	123.6°	120.2°
C3	C4	C7	116.1°	119.9°
C5	C4	C7	120.1°	119.9°
C4	C5	C6	117.3°	120.0°
C4	C5	H5	123.5°	120.1°
C4	C7	N3	112.7°	109.5°
C4	C7	H71	111.0°	109.5°
C4	C7	H72	111.0°	109.5°
C6	C5	H5	119.2°	120.0°
C5	C6	BR	119.4°	120.0°
N3	C7	H71	111.0°	109.5°
N3	C7	H72	111.0°	109.4°
C7	N3	C12	125.7°	120.0°
C7	N3	N6	86.7°	120.0°
H71	C7	H72	99.3°	109.5°
N2	C8	C9	166.0°	179.9°
C8	C9	C10	116.6°	120.0°
C8	C9	C14	124.2°	120.1°
C10	C9	C14	119.2°	119.9°
C9	C10	C11	121.3°	119.9°
C9	C10	H10	121.0°	120.1°
C9	C14	C13	118.3°	119.9°
C9	C14	H14	121.6°	120.1°
C11	C10	H10	117.7°	120.0°
C10	C11	C12	120.2°	120.1°
C10	C11	H11	118.2°	120.0°
C12	C11	H11	121.5°	120.0°
C11	C12	C13	118.0°	120.2°
C11	C12	N3	123.8°	119.9°
C13	C12	N3	118.3°	119.9°
C12	C13	C14	123.1°	120.1°
C12	C13	H13	118.6°	119.9°
C12	N3	N6	132.2°	120.0°
C14	C13	H13	118.3°	120.0°
C13	C14	H14	120.1°	120.0°
N3	N6	C17	108.1°	127.0°
N3	N6	C15	164.0°	127.0°
N5	N4	C15	115.2°	109.7°
N4	N5	C17	99.0°	109.7°
N4	C15	N6	122.5°	107.3°
N4	C15	H15	111.8°	126.3°
N5	C17	N6	120.3°	107.3°
N5	C17	H17	114.0°	126.3°
N6	C17	H17	125.7°	126.4°
C17	N6	C15	82.5°	106.0°
N6	C15	H15	125.7°	126.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	S1	O2	O3	118.2°	123.1°
O1	S1	O2	N1	134.4°	123.1°
O1	S1	O3	N1	117.8°	112.6°
O1	S1	O3	C1	135.2°	39.4°
O1	S1	N1	HN11	54.7°	54.5°
O1	S1	N1	HN12	180.0°	125.2°
O2	S1	O3	N1	115.1°	112.6°
O2	S1	O3	C1	8.0°	174.2°
O2	S1	N1	HN11	82.8°	80.3°
O2	S1	N1	HN12	42.5°	100.0°
O3	S1	N1	HN11	167.0°	167.1°
O3	S1	N1	HN12	67.8°	12.6°
S1	O3	C1	C2	99.9°	84.5°
S1	O3	C1	C6	81.1°	95.2°
N1	S1	O3	C1	107.1°	73.2°
S1	N1	HN11	HN12	126.5°	179.7°
O3	C1	C2	C6	179.0°	179.7°
O3	C1	C2	C3	178.0°	180.0°
O3	C1	C2	H2	2.0°	0.1°
O3	C1	C6	C5	177.6°	179.7°
O3	C1	C6	BR	1.8°	0.3°
C1	C2	C3	H2	180.0°	179.9°
C1	C2	C3	C4	0.3°	0.0°
C1	C2	C3	H3	179.7°	180.0°
C2	C1	C6	C5	1.3°	0.6°
C2	C1	C6	BR	179.3°	180.0°
C6	C1	C2	C3	1.1°	0.4°
C6	C1	C2	H2	178.9°	179.8°
C1	C6	C5	C4	0.2°	0.5°
C1	C6	C5	BR	179.4°	179.4°
C1	C6	C5	H5	179.7°	179.7°
C2	C3	C4	H3	180.0°	180.0°
C2	C3	C4	C5	1.4°	0.0°
C2	C3	C4	C7	175.6°	180.0°
H2	C2	C3	C4	179.7°	179.9°
H2	C2	C3	H3	0.3°	0.1°
C3	C4	C5	C7	176.8°	180.0°
C3	C4	C5	C6	1.1°	0.2°
C3	C4	C5	H5	179.0°	180.0°
C3	C4	C7	N3	136.4°	90.0°
C3	C4	C7	H71	98.4°	30.0°
C3	C4	C7	H72	11.1°	150.0°
H3	C3	C4	C5	178.6°	180.0°
H3	C3	C4	C7	4.4°	0.0°
C4	C5	C6	H5	180.0°	179.8°
C4	C5	C6	BR	179.6°	179.9°
C5	C4	C7	N3	40.7°	89.9°
C5	C4	C7	H71	84.6°	150.1°
C5	C4	C7	H72	165.9°	30.0°
C7	C4	C5	C6	175.7°	179.7°
C7	C4	C5	H5	4.2°	0.0°
C4	C7	N3	H71	125.3°	120.0°
C4	C7	N3	H72	125.3°	120.0°
C4	C7	H71	H72	116.9°	120.0°
C4	C7	N3	C12	76.4°	90.0°
C4	C7	N3	N6	141.7°	90.0°
H5	C5	C6	BR	0.3°	0.3°
N3	C7	H71	H72	116.9°	120.0°
C7	N3	C12	C11	138.9°	95.2°
C7	N3	C12	C13	41.2°	85.0°
C7	N3	C12	N6	123.7°	180.0°
C7	N3	N6	C17	149.9°	3.3°
C7	N3	N6	C15	19.7°	176.4°
H71	C7	N3	C12	158.3°	30.0°
H71	C7	N3	N6	16.5°	150.0°
H72	C7	N3	C12	48.8°	150.0°
H72	C7	N3	N6	93.0°	30.0°
N2	C8	C9	C10	70.9°	177.4°
N2	C8	C9	C14	107.6°	2.6°
C8	C9	C10	C14	178.7°	180.0°
C8	C9	C10	C11	178.2°	179.9°
C8	C9	C10	H10	1.8°	0.0°
C8	C9	C14	C13	178.0°	179.8°
C8	C9	C14	H14	2.0°	0.0°
C9	C10	C11	H10	180.0°	179.9°
C9	C10	C11	C12	0.1°	0.0°
C9	C10	C11	H11	179.9°	180.0°
C10	C9	C14	C13	0.5°	0.2°
C10	C9	C14	H14	179.4°	180.0°
C14	C9	C10	C11	0.4°	0.0°
C14	C9	C10	H10	179.6°	180.0°
C9	C14	C13	C12	0.4°	0.5°
C9	C14	C13	H14	180.0°	179.8°
C9	C14	C13	H13	179.6°	180.0°
C10	C11	C12	H11	180.0°	180.0°
C10	C11	C12	C13	0.1°	0.2°
C10	C11	C12	N3	179.8°	180.0°
H10	C10	C11	C12	179.9°	180.0°
H10	C10	C11	H11	0.1°	0.0°
C11	C12	C13	N3	179.9°	179.8°
C11	C12	C13	C14	0.0°	0.4°
C11	C12	C13	H13	180.0°	180.0°
C11	C12	N3	N6	97.4°	84.8°
H11	C11	C12	C13	179.9°	179.8°
H11	C11	C12	N3	0.2°	0.0°
C12	C13	C14	H13	180.0°	179.5°
C12	C13	C14	H14	179.6°	179.8°
C13	C12	N3	N6	82.4°	95.0°
N3	C12	C13	C14	179.9°	179.8°
N3	C12	C13	H13	0.1°	0.2°
C12	N3	N6	C17	72.7°	176.7°
C12	N3	N6	C15	157.1°	3.5°
H13	C13	C14	H14	0.4°	0.2°
N3	N6	C15	N4	126.8°	179.9°
N3	N6	C17	N5	162.0°	180.0°
N3	N6	C17	C15	167.7°	179.8°
N3	N6	C17	H17	18.0°	0.1°
N3	N6	C15	H15	53.2°	0.1°
N4	N5	C17	N6	3.9°	0.0°
N4	N5	C17	H17	176.1°	179.9°
N5	N4	C15	N6	5.4°	0.4°
N5	N4	C15	H15	174.6°	179.9°
C15	N4	N5	C17	0.5°	0.2°
N4	C15	N6	C17	6.1°	0.3°
N4	C15	N6	H15	180.0°	179.7°
N5	C17	N6	H17	180.0°	179.9°
N5	C17	N6	C15	5.7°	0.2°
C17	N6	C15	H15	173.9°	180.0°
H17	C17	N6	C15	174.3°	179.9°

Definition date:	2004-10-13
Last modified:	2021-03-13
Release status:	REL
Processing site:	RCSB