T4D

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C	sing	1.51Å	1.50Å
C1	O	doub	1.21Å	1.22Å
N	C1	sing	1.35Å	1.35Å
C2	N	sing	1.47Å	1.47Å
C3	C2	sing	1.53Å	1.51Å
N1	C3	sing	1.47Å	1.47Å
N1	C4	sing	1.47Å	1.47Å
C4	C5	sing	1.53Å	1.50Å
C5	N	sing	1.47Å	1.47Å
S	N1	sing	1.66Å	1.64Å
S	O1	doub	1.42Å	1.43Å
S	O2	doub	1.42Å	1.43Å
C6	S	sing	1.76Å	1.77Å
C7	C6	doub	1.38Å	1.39Å	Aromatic
C8	C7	sing	1.38Å	1.38Å	Aromatic
C9	C8	doub	1.38Å	1.38Å	Aromatic
C10	C9	sing	1.38Å	1.38Å	Aromatic
C11	C10	doub	1.40Å	1.39Å	Aromatic
C11	C6	sing	1.40Å	1.41Å	Aromatic
C12	C11	sing	1.43Å	1.44Å
N2	C12	trip	1.14Å	1.15Å
C4	H6	sing	1.09Å	1.10Å
C4	H7	sing	1.09Å	1.10Å
C5	H8	sing	1.09Å	1.10Å
C5	H9	sing	1.09Å	1.10Å
C7	H10	sing	1.08Å	1.08Å
C8	H11	sing	1.08Å	1.08Å
C10	H13	sing	1.08Å	1.08Å
C	H	sing	1.09Å	1.10Å
C	H14	sing	1.09Å	1.10Å
C	H1	sing	1.09Å	1.10Å
C2	H2	sing	1.09Å	1.10Å
C2	H3	sing	1.09Å	1.10Å
C3	H4	sing	1.09Å	1.10Å
C3	H5	sing	1.09Å	1.10Å
C9	H12	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C	C1	O	119.1°	120.0°
C	C1	N	118.0°	120.0°
C1	C	H	109.5°	109.5°
C1	C	H14	109.5°	109.5°
C1	C	H1	109.4°	109.4°
O	C1	N	122.9°	120.0°
C1	N	C2	126.8°	120.7°
C1	N	C5	120.2°	120.6°
N	C2	C3	110.9°	108.7°
C2	N	C5	112.9°	118.8°
N	C2	H2	109.1°	109.6°
N	C2	H3	109.1°	109.6°
C2	C3	N1	107.1°	108.7°
C3	C2	H2	109.1°	109.6°
C3	C2	H3	109.1°	109.8°
C2	C3	H4	110.1°	109.6°
C2	C3	H5	110.0°	109.6°
C3	N1	C4	112.1°	118.8°
C3	N1	S	120.6°	120.6°
N1	C3	H4	110.0°	109.6°
N1	C3	H5	110.1°	109.6°
N1	C4	C5	106.8°	108.6°
C4	N1	S	118.6°	120.6°
N1	C4	H6	110.1°	109.7°
N1	C4	H7	110.1°	109.6°
C4	C5	N	109.6°	108.6°
C5	C4	H6	110.2°	109.6°
C5	C4	H7	110.1°	109.6°
C4	C5	H8	109.4°	109.6°
C4	C5	H9	109.4°	109.6°
N	C5	H8	109.4°	109.6°
N	C5	H9	109.4°	109.6°
N1	S	O1	107.4°	106.4°
N1	S	O2	107.5°	106.4°
N1	S	C6	104.3°	107.2°
O1	S	O2	120.0°	123.1°
O1	S	C6	108.2°	106.4°
O2	S	C6	108.4°	106.4°
S	C6	C7	120.0°	120.0°
S	C6	C11	121.1°	120.1°
C6	C7	C8	120.1°	120.1°
C7	C6	C11	118.9°	119.9°
C6	C7	H10	119.9°	120.0°
C7	C8	C9	120.6°	120.3°
C8	C7	H10	119.9°	119.9°
C7	C8	H11	119.7°	119.8°
C8	C9	C10	120.4°	120.1°
C9	C8	H11	119.7°	119.9°
C8	C9	H12	119.8°	119.9°
C9	C10	C11	119.7°	119.9°
C9	C10	H13	120.2°	120.1°
C10	C9	H12	119.8°	119.9°
C10	C11	C6	120.2°	119.7°
C10	C11	C12	119.1°	120.1°
C11	C10	H13	120.1°	120.1°
C6	C11	C12	120.6°	120.1°
C11	C12	N2	174.2°	180.0°
H6	C4	H7	109.5°	109.7°
H8	C5	H9	109.5°	109.7°
H	C	H14	109.5°	109.5°
H	C	H1	109.5°	109.5°
H14	C	H1	109.5°	109.4°
H2	C2	H3	109.4°	109.6°
H4	C3	H5	109.5°	109.7°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C	C1	O	N	179.1°	180.0°
C	C1	N	C2	5.0°	174.9°
C	C1	N	C5	176.1°	5.2°
C1	C	H	H14	120.0°	120.0°
C1	C	H	H1	120.0°	120.0°
C1	C	H14	H1	120.0°	119.9°
O	C1	N	C2	175.9°	5.1°
O	C1	N	C5	3.0°	174.8°
O	C1	C	H	0.0°	95.3°
O	C1	C	H14	120.0°	24.7°
O	C1	C	H1	120.0°	144.7°
C1	N	C2	C5	178.9°	179.9°
C1	N	C2	C3	124.0°	124.7°
C1	N	C5	C4	122.5°	124.8°
C1	N	C5	H8	117.5°	115.5°
C1	N	C5	H9	2.5°	5.0°
N	C1	C	H	179.2°	84.7°
N	C1	C	H14	60.8°	155.3°
N	C1	C	H1	59.2°	35.3°
C1	N	C2	H2	115.8°	115.5°
C1	N	C2	H3	3.8°	4.8°
N	C2	C3	H2	120.2°	119.8°
N	C2	C3	H3	120.2°	119.8°
N	C2	C3	N1	55.4°	49.4°
C2	N	C5	C4	56.5°	55.2°
C2	N	C5	H8	63.5°	64.5°
C2	N	C5	H9	176.5°	174.9°
N	C2	H2	H3	119.3°	120.3°
N	C2	C3	H4	175.0°	70.3°
N	C2	C3	H5	64.3°	169.2°
C2	C3	N1	H4	119.6°	119.7°
C2	C3	N1	H5	119.6°	119.8°
C2	C3	N1	C4	62.4°	55.2°
C3	C2	N	C5	54.9°	55.2°
C2	C3	N1	S	150.5°	125.0°
C3	C2	H2	H3	119.3°	120.5°
C2	C3	H4	H5	121.1°	120.4°
C3	N1	C4	S	147.9°	179.8°
C3	N1	C4	C5	64.5°	55.2°
C3	N1	S	O1	29.0°	156.4°
C3	N1	S	O2	101.4°	23.5°
C3	N1	S	C6	143.7°	90.0°
C3	N1	C4	H6	175.9°	175.0°
C3	N1	C4	H7	55.1°	64.5°
N1	C3	C2	H2	64.9°	70.3°
N1	C3	C2	H3	175.6°	169.3°
N1	C3	H4	H5	121.1°	120.4°
N1	C4	C5	H6	119.6°	119.8°
N1	C4	C5	H7	119.6°	119.7°
N1	C4	C5	N	58.9°	49.4°
C4	N1	S	O1	174.1°	23.8°
C4	N1	S	O2	43.7°	156.7°
C4	N1	S	C6	71.2°	89.7°
N1	C4	H6	H7	121.2°	120.5°
N1	C4	C5	H8	61.1°	70.3°
N1	C4	C5	H9	178.9°	169.2°
C4	N1	C3	H4	178.0°	64.5°
C4	N1	C3	H5	57.2°	175.0°
C4	C5	N	H8	120.0°	119.7°
C4	C5	N	H9	120.0°	119.8°
C5	C4	N1	S	147.6°	125.1°
C5	C4	H6	H7	121.2°	120.4°
C4	C5	H8	H9	119.9°	120.4°
N	C5	C4	H6	178.5°	169.2°
N	C5	C4	H7	60.7°	70.3°
N	C5	H8	H9	119.9°	120.5°
C5	N	C2	H2	65.3°	64.6°
C5	N	C2	H3	175.2°	175.1°
N1	S	O1	O2	123.0°	123.0°
N1	S	O1	C6	112.0°	114.1°
N1	S	O2	C6	112.1°	114.1°
N1	S	C6	C7	118.6°	115.0°
N1	S	C6	C11	58.3°	65.3°
S	N1	C4	H6	28.0°	5.3°
S	N1	C4	H7	92.8°	115.2°
S	N1	C3	H4	30.8°	115.2°
S	N1	C3	H5	89.9°	5.3°
O1	S	O2	C6	125.0°	122.9°
O1	S	C6	C7	127.3°	1.4°
O1	S	C6	C11	55.8°	178.8°
O2	S	C6	C7	4.3°	131.5°
O2	S	C6	C11	172.6°	48.3°
S	C6	C7	C11	176.9°	179.8°
S	C6	C7	C8	179.1°	180.0°
S	C6	C11	C10	179.2°	180.0°
S	C6	C11	C12	2.6°	0.0°
S	C6	C7	H10	0.8°	0.0°
C6	C7	C8	H10	180.0°	180.0°
C6	C7	C8	C9	1.0°	0.0°
C7	C6	C11	C10	2.3°	0.2°
C7	C6	C11	C12	179.5°	179.8°
C6	C7	C8	H11	179.0°	180.0°
C7	C8	C9	H11	180.0°	180.0°
C7	C8	C9	C10	0.1°	0.2°
C8	C7	C6	C11	2.2°	0.2°
C7	C8	C9	H12	179.9°	180.0°
C8	C9	C10	H12	180.0°	179.7°
C8	C9	C10	C11	0.0°	0.2°
C9	C8	C7	H10	179.0°	180.0°
C8	C9	C10	H13	180.0°	180.0°
C9	C10	C11	H13	180.0°	179.8°
C9	C10	C11	C6	1.2°	0.0°
C9	C10	C11	C12	179.5°	180.0°
C10	C9	C8	H11	179.9°	179.8°
C10	C11	C6	C12	178.2°	180.0°
C10	C11	C12	N2	118.9°	110.6°
C11	C10	C9	H12	180.0°	180.0°
C6	C11	C12	N2	59.3°	69.3°
C11	C6	C7	H10	177.8°	179.8°
C6	C11	C10	H13	178.8°	179.8°
C12	C11	C10	H13	0.5°	0.2°
H6	C4	C5	H8	58.5°	49.5°
H6	C4	C5	H9	61.5°	71.0°
H7	C4	C5	H8	179.3°	169.9°
H7	C4	C5	H9	59.3°	49.4°
H10	C7	C8	H11	1.0°	0.0°
H11	C8	C9	H12	0.1°	0.0°
H13	C10	C9	H12	0.0°	0.3°
H	C	H14	H1	120.0°	120.1°
H2	C2	C3	H4	54.7°	169.9°
H2	C2	C3	H5	175.5°	49.4°
H3	C2	C3	H4	64.8°	49.5°
H3	C2	C3	H5	55.9°	71.0°

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