T2V

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C	sing	1.51Å	1.51Å
O	C1	doub	1.21Å	1.22Å
C1	N	sing	1.35Å	1.35Å
N	C2	sing	1.47Å	1.47Å
C3	C2	sing	1.53Å	1.52Å
C4	C3	sing	1.53Å	1.53Å
C5	C4	sing	1.53Å	1.53Å
C6	C5	sing	1.53Å	1.52Å
N	C6	sing	1.47Å	1.46Å
C5	C7	sing	1.51Å	1.51Å
C7	N1	doub	1.28Å	1.29Å	Aromatic
C8	N1	sing	1.35Å	1.39Å	Aromatic
C8	C9	doub	1.41Å	1.39Å	Aromatic
C10	C9	sing	1.36Å	1.38Å	Aromatic
C11	C10	doub	1.39Å	1.39Å	Aromatic
C12	C11	sing	1.38Å	1.38Å	Aromatic
C13	C12	doub	1.39Å	1.39Å	Aromatic
C13	C8	sing	1.40Å	1.40Å	Aromatic
S	C13	sing	1.76Å	1.73Å	Aromatic
C7	S	sing	1.71Å	1.75Å	Aromatic
C4	H8	sing	1.09Å	1.10Å
C4	H7	sing	1.09Å	1.10Å
C5	H9	sing	1.09Å	1.10Å
C6	H11	sing	1.09Å	1.10Å
C6	H10	sing	1.09Å	1.10Å
C10	H13	sing	1.08Å	1.08Å
C	H	sing	1.09Å	1.10Å
C	H1	sing	1.09Å	1.10Å
C	H2	sing	1.09Å	1.10Å
C11	H14	sing	1.08Å	1.08Å
C12	H15	sing	1.08Å	1.08Å
C2	H3	sing	1.09Å	1.10Å
C2	H4	sing	1.09Å	1.10Å
C3	H5	sing	1.09Å	1.10Å
C3	H6	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	119.7°	120.0°
C	C1	N	119.3°	120.0°
C1	C	H	109.5°	109.5°
C1	C	H1	109.4°	109.4°
C1	C	H2	109.5°	109.5°
O	C1	N	121.0°	120.0°
C1	N	C2	119.8°	120.6°
C1	N	C6	126.7°	120.6°
N	C2	C3	111.7°	108.8°
C2	N	C6	113.4°	118.8°
N	C2	H3	108.9°	109.6°
N	C2	H4	108.9°	109.6°
C2	C3	C4	110.6°	109.3°
C3	C2	H3	108.9°	109.6°
C3	C2	H4	108.9°	109.7°
C2	C3	H5	109.2°	109.6°
C2	C3	H6	109.2°	109.5°
C3	C4	C5	110.7°	109.6°
C3	C4	H8	109.2°	109.4°
C3	C4	H7	109.1°	109.5°
C4	C3	H5	109.2°	109.5°
C4	C3	H6	109.2°	109.5°
C4	C5	C6	109.4°	109.3°
C4	C5	C7	113.3°	109.5°
C5	C4	H8	109.1°	109.4°
C5	C4	H7	109.2°	109.5°
C4	C5	H9	107.3°	109.4°
C5	C6	N	110.1°	108.8°
C6	C5	C7	111.6°	109.5°
C6	C5	H9	107.4°	109.5°
C5	C6	H11	109.3°	109.6°
C5	C6	H10	109.3°	109.6°
N	C6	H11	109.3°	109.6°
N	C6	H10	109.3°	109.7°
C5	C7	N1	122.6°	124.2°
C5	C7	S	121.3°	124.2°
C7	C5	H9	107.5°	109.6°
C7	N1	C8	110.7°	117.8°
N1	C7	S	116.1°	111.6°
N1	C8	C9	125.8°	129.7°
N1	C8	C13	114.7°	111.8°
C8	C9	C10	118.5°	120.4°
C9	C8	C13	119.5°	118.5°
C8	C9	H12	120.7°	119.8°
C9	C10	C11	121.7°	120.8°
C9	C10	H13	119.2°	119.6°
C10	C9	H12	120.7°	119.8°
C10	C11	C12	120.8°	120.1°
C11	C10	H13	119.2°	119.6°
C10	C11	H14	119.6°	119.9°
C11	C12	C13	117.8°	119.9°
C12	C11	H14	119.6°	120.0°
C11	C12	H15	121.1°	120.1°
C12	C13	C8	121.7°	120.3°
C12	C13	S	128.6°	131.8°
C13	C12	H15	121.1°	120.0°
C8	C13	S	109.7°	108.0°
C13	S	C7	88.8°	90.8°
H8	C4	H7	109.5°	109.4°
H11	C6	H10	109.5°	109.6°
H	C	H1	109.5°	109.5°
H	C	H2	109.4°	109.5°
H1	C	H2	109.5°	109.5°
H3	C2	H4	109.5°	109.5°
H5	C3	H6	109.5°	109.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C	C1	O	N	178.5°	179.9°
C	C1	N	C2	168.7°	175.2°
C	C1	N	C6	11.2°	4.7°
C1	C	H	H1	120.0°	120.0°
C1	C	H	H2	120.0°	120.0°
C1	C	H1	H2	119.9°	120.0°
O	C1	N	C2	12.8°	4.9°
O	C1	N	C6	167.3°	175.2°
O	C1	C	H	0.0°	95.4°
O	C1	C	H1	120.0°	144.6°
O	C1	C	H2	120.0°	24.6°
C1	N	C2	C6	179.9°	179.9°
C1	N	C2	C3	154.2°	126.4°
C1	N	C6	C5	142.5°	126.4°
C1	N	C6	H11	22.4°	6.6°
C1	N	C6	H10	97.4°	113.8°
N	C1	C	H	178.5°	84.6°
N	C1	C	H1	61.5°	35.4°
N	C1	C	H2	58.5°	155.3°
C1	N	C2	H3	85.5°	6.5°
C1	N	C2	H4	33.8°	113.7°
N	C2	C3	H3	120.4°	119.8°
N	C2	C3	H4	120.3°	119.9°
N	C2	C3	C4	62.7°	54.6°
C2	N	C6	C5	37.3°	53.6°
C2	N	C6	H11	157.4°	173.3°
C2	N	C6	H10	82.7°	66.3°
N	C2	H3	H4	119.0°	120.3°
N	C2	C3	H5	177.1°	174.5°
N	C2	C3	H6	57.4°	65.3°
C2	C3	C4	H5	120.2°	120.0°
C2	C3	C4	H6	120.2°	119.9°
C2	C3	C4	C5	31.0°	61.3°
C3	C2	N	C6	26.0°	53.6°
C2	C3	C4	H8	89.2°	58.7°
C2	C3	C4	H7	151.2°	178.6°
C3	C2	H3	H4	119.0°	120.4°
C2	C3	H5	H6	119.5°	120.1°
C3	C4	C5	H8	120.2°	120.0°
C3	C4	C5	H7	120.2°	120.0°
C3	C4	C5	C6	29.9°	61.3°
C3	C4	C5	C7	155.2°	178.7°
C3	C4	H8	H7	119.4°	119.9°
C3	C4	C5	H9	86.4°	58.6°
C4	C3	C2	H3	57.6°	174.4°
C4	C3	C2	H4	177.0°	65.3°
C4	C3	H5	H6	119.5°	120.1°
C4	C5	C6	C7	126.3°	120.0°
C4	C5	C6	H9	116.1°	119.9°
C4	C5	C6	N	67.8°	54.6°
C4	C5	C7	H9	118.3°	120.0°
C4	C5	C7	N1	168.3°	120.0°
C4	C5	C7	S	10.9°	60.1°
C5	C4	H8	H7	119.4°	120.0°
C4	C5	C6	H11	172.0°	174.4°
C4	C5	C6	H10	52.2°	65.3°
C5	C4	C3	H5	151.2°	178.7°
C5	C4	C3	H6	89.2°	58.6°
C5	C6	N	H11	120.1°	119.8°
C5	C6	N	H10	120.1°	119.8°
C6	C5	C7	H9	117.6°	120.1°
C6	C5	C7	N1	67.7°	120.1°
C6	C5	C7	S	113.2°	59.7°
C6	C5	C4	H8	150.1°	58.7°
C6	C5	C4	H7	90.3°	178.6°
C5	C6	H11	H10	119.7°	120.3°
N	C6	C5	C7	165.9°	174.5°
N	C6	C5	H9	48.3°	65.3°
N	C6	H11	H10	119.7°	120.4°
C6	N	C2	H3	94.4°	173.4°
C6	N	C2	H4	146.3°	66.4°
C5	C7	N1	S	179.1°	179.9°
C5	C7	N1	C8	178.7°	179.9°
C5	C7	S	C13	178.9°	179.9°
C7	C5	C4	H8	84.7°	61.3°
C7	C5	C4	H7	35.0°	58.6°
C7	C5	C6	H11	45.8°	65.7°
C7	C5	C6	H10	74.0°	54.7°
C7	N1	C8	C9	178.8°	180.0°
C7	N1	C8	C13	1.2°	0.0°
N1	C7	S	C13	1.9°	0.1°
N1	C7	C5	H9	49.9°	0.0°
N1	C8	C9	C13	180.0°	180.0°
N1	C8	C9	C10	179.6°	180.0°
N1	C8	C13	C12	179.8°	180.0°
N1	C8	C13	S	0.2°	0.0°
C8	N1	C7	S	2.1°	0.1°
N1	C8	C9	H12	0.4°	0.0°
C8	C9	C10	H12	180.0°	180.0°
C8	C9	C10	C11	0.1°	0.1°
C9	C8	C13	C12	0.2°	0.0°
C9	C8	C13	S	179.8°	180.0°
C8	C9	C10	H13	179.9°	180.0°
C9	C10	C11	H13	180.0°	179.9°
C9	C10	C11	C12	0.4°	0.0°
C10	C9	C8	C13	0.4°	0.0°
C9	C10	C11	H14	179.6°	179.9°
C10	C11	C12	H14	180.0°	180.0°
C10	C11	C12	C13	0.6°	0.0°
C10	C11	C12	H15	179.4°	180.0°
C11	C10	C9	H12	179.9°	180.0°
C11	C12	C13	H15	180.0°	180.0°
C11	C12	C13	C8	0.3°	0.0°
C11	C12	C13	S	179.8°	180.0°
C12	C11	C10	H13	179.6°	180.0°
C12	C13	C8	S	180.0°	179.9°
C12	C13	S	C7	178.9°	180.0°
C13	C12	C11	H14	179.4°	180.0°
C8	C13	S	C7	1.1°	0.0°
C8	C13	C12	H15	179.7°	180.0°
C13	C8	C9	H12	179.6°	180.0°
S	C13	C12	H15	0.3°	0.1°
S	C7	C5	H9	129.2°	179.9°
H8	C4	C5	H9	33.8°	178.6°
H8	C4	C3	H5	31.0°	61.3°
H8	C4	C3	H6	150.7°	178.6°
H7	C4	C5	H9	153.5°	61.4°
H7	C4	C3	H5	88.7°	58.6°
H7	C4	C3	H6	31.0°	61.5°
H9	C5	C6	H11	71.8°	54.5°
H9	C5	C6	H10	168.4°	174.8°
H13	C10	C11	H14	0.4°	0.0°
H13	C10	C9	H12	0.1°	0.1°
H	C	H1	H2	120.0°	120.0°
H14	C11	C12	H15	0.6°	0.1°
H3	C2	C3	H5	62.5°	65.6°
H3	C2	C3	H6	177.8°	54.5°
H4	C2	C3	H5	56.8°	54.7°
H4	C2	C3	H6	62.9°	174.8°

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