PYV

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
S	N1	sing	1.66Å	1.61Å
S	O1	doub	1.42Å	1.43Å
S	O2	doub	1.42Å	1.44Å
S	C4	sing	1.76Å	1.59Å
BR	C1	sing	1.89Å	1.90Å
C1	C2	doub	1.41Å	1.49Å	Aromatic
C1	C6	sing	1.36Å	1.39Å	Aromatic
N1	C11	sing	1.47Å	1.45Å
C2	C3	sing	1.42Å	1.47Å	Aromatic
C2	C10	sing	1.41Å	1.39Å	Aromatic
N2	C12	doub	1.32Å	1.35Å	Aromatic
N2	C13	sing	1.32Å	1.34Å	Aromatic
C3	C4	doub	1.41Å	1.48Å	Aromatic
C3	C7	sing	1.41Å	1.38Å	Aromatic
C4	C5	sing	1.36Å	1.38Å	Aromatic
C5	C6	doub	1.39Å	1.39Å	Aromatic
C7	C8	doub	1.36Å	1.40Å	Aromatic
C8	C9	sing	1.39Å	1.39Å	Aromatic
C9	C10	doub	1.36Å	1.39Å	Aromatic
C11	C12	sing	1.51Å	1.53Å
C12	C16	sing	1.38Å	1.38Å	Aromatic
C13	C14	doub	1.38Å	1.39Å	Aromatic
C14	C15	sing	1.39Å	1.38Å	Aromatic
C15	C16	doub	1.39Å	1.39Å	Aromatic
N1	HN1	sing	0.97Å	1.00Å
C5	H5	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
C7	H7	sing	1.08Å	1.08Å
C8	H8	sing	1.08Å	1.08Å
C9	H9	sing	1.08Å	1.08Å
C10	H10	sing	1.08Å	1.08Å
C11	H11	sing	1.09Å	1.10Å
C11	H11A	sing	1.09Å	1.10Å
C13	H13	sing	1.08Å	1.08Å
C14	H14	sing	1.08Å	1.08Å
C15	H15	sing	1.08Å	1.08Å
C16	H16	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N1	S	O1	109.4°	106.4°
N1	S	O2	110.1°	106.4°
N1	S	C4	107.4°	107.2°
S	N1	C11	122.9°	120.0°
S	N1	HN1	105.2°	120.0°
O1	S	O2	110.4°	123.2°
O1	S	C4	109.8°	106.4°
O2	S	C4	109.7°	106.4°
S	C4	C3	122.6°	120.2°
S	C4	C5	117.9°	120.2°
BR	C1	C2	121.2°	120.2°
BR	C1	C6	119.3°	120.2°
C2	C1	C6	119.5°	119.7°
C1	C2	C3	118.2°	119.3°
C1	C2	C10	122.2°	121.3°
C1	C6	C5	121.9°	120.9°
C1	C6	H6	119.1°	119.5°
N1	C11	C12	109.9°	109.5°
C11	N1	HN1	105.3°	120.0°
N1	C11	H11	109.3°	109.5°
N1	C11	H11A	109.3°	109.4°
C3	C2	C10	119.5°	119.3°
C2	C3	C4	118.0°	119.3°
C2	C3	C7	118.8°	119.3°
C2	C10	C9	119.8°	119.7°
C2	C10	H10	120.1°	120.1°
C12	N2	C13	122.5°	121.8°
N2	C12	C11	121.0°	119.6°
N2	C12	C16	118.3°	120.8°
N2	C13	C14	120.8°	120.7°
N2	C13	H13	119.6°	119.6°
C4	C3	C7	123.2°	121.3°
C3	C4	C5	119.5°	119.7°
C3	C7	C8	119.9°	119.7°
C3	C7	H7	120.0°	120.1°
C4	C5	C6	122.9°	121.0°
C4	C5	H5	118.6°	119.5°
C6	C5	H5	118.5°	119.5°
C5	C6	H6	119.0°	119.6°
C7	C8	C9	121.2°	121.0°
C8	C7	H7	120.0°	120.2°
C7	C8	H8	119.4°	119.5°
C8	C9	C10	120.7°	120.9°
C9	C8	H8	119.4°	119.5°
C8	C9	H9	119.7°	119.5°
C10	C9	H9	119.7°	119.6°
C9	C10	H10	120.1°	120.1°
C11	C12	C16	120.7°	119.6°
C12	C11	H11	109.3°	109.5°
C12	C11	H11A	109.3°	109.5°
C12	C16	C15	120.0°	119.1°
C12	C16	H16	120.0°	120.4°
C13	C14	C15	117.8°	119.2°
C14	C13	H13	119.6°	119.6°
C13	C14	H14	121.1°	120.4°
C14	C15	C16	120.6°	118.5°
C15	C14	H14	121.1°	120.4°
C14	C15	H15	119.7°	120.8°
C16	C15	H15	119.7°	120.8°
C15	C16	H16	120.0°	120.4°
H11	C11	H11A	109.6°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N1	S	O1	O2	121.3°	122.9°
N1	S	O1	C4	117.6°	114.1°
N1	S	O2	C4	117.9°	114.1°
S	N1	C11	HN1	120.0°	180.0°
N1	S	C4	C3	61.9°	64.0°
N1	S	C4	C5	117.3°	116.0°
S	N1	C11	C12	104.3°	163.1°
S	N1	C11	H11	15.8°	76.9°
S	N1	C11	H11A	135.7°	43.1°
O1	S	O2	C4	121.1°	123.0°
O1	S	N1	C11	161.1°	177.1°
O1	S	C4	C3	56.9°	49.5°
O1	S	C4	C5	123.9°	130.5°
O1	S	N1	HN1	41.0°	2.9°
O2	S	N1	C11	39.6°	50.0°
O2	S	C4	C3	178.4°	177.5°
O2	S	C4	C5	2.3°	2.5°
O2	S	N1	HN1	80.5°	130.0°
C4	S	N1	C11	79.8°	63.6°
S	C4	C3	C2	178.7°	180.0°
S	C4	C3	C5	179.2°	180.0°
S	C4	C3	C7	1.5°	0.0°
S	C4	C5	C6	178.7°	179.7°
C4	S	N1	HN1	160.1°	116.4°
S	C4	C5	H5	1.3°	0.0°
BR	C1	C2	C6	179.1°	179.7°
BR	C1	C2	C3	178.7°	180.0°
BR	C1	C2	C10	0.5°	0.0°
BR	C1	C6	C5	178.6°	179.7°
BR	C1	C6	H6	1.3°	0.0°
C1	C2	C3	C10	179.2°	179.9°
C1	C2	C3	C4	0.5°	0.0°
C1	C2	C3	C7	179.3°	180.0°
C2	C1	C6	C5	0.5°	0.5°
C1	C2	C10	C9	179.9°	180.0°
C2	C1	C6	H6	179.5°	179.7°
C1	C2	C10	H10	0.1°	0.0°
C6	C1	C2	C3	0.5°	0.3°
C6	C1	C2	C10	179.6°	179.8°
C1	C6	C5	C4	0.6°	0.6°
C1	C6	C5	H6	180.0°	179.7°
C1	C6	C5	H5	179.5°	179.7°
N1	C11	C12	N2	178.7°	85.0°
N1	C11	C12	H11	120.0°	120.0°
N1	C11	C12	H11A	120.0°	120.0°
N1	C11	C12	C16	2.0°	95.1°
N1	C11	H11	H11A	119.8°	120.0°
C2	C3	C4	C7	179.7°	180.0°
C2	C3	C4	C5	0.5°	0.0°
C2	C3	C7	C8	0.2°	0.0°
C3	C2	C10	C9	0.8°	0.1°
C2	C3	C7	H7	179.8°	179.9°
C3	C2	C10	H10	179.3°	180.0°
C10	C2	C3	C4	179.7°	179.9°
C10	C2	C3	C7	0.1°	0.1°
C2	C10	C9	C8	1.1°	0.0°
C2	C10	C9	H10	180.0°	180.0°
C2	C10	C9	H9	178.8°	179.9°
N2	C12	C11	C16	179.2°	179.9°
C12	N2	C13	C14	0.1°	0.0°
N2	C12	C16	C15	0.9°	0.0°
N2	C12	C11	H11	58.7°	155.0°
N2	C12	C11	H11A	61.2°	35.0°
C12	N2	C13	H13	179.9°	180.0°
N2	C12	C16	H16	179.2°	180.0°
C13	N2	C12	C11	179.8°	179.9°
C13	N2	C12	C16	0.6°	0.0°
N2	C13	C14	H13	180.0°	180.0°
N2	C13	C14	C15	0.3°	0.0°
N2	C13	C14	H14	179.7°	180.0°
C3	C4	C5	C6	0.5°	0.3°
C4	C3	C7	C8	179.9°	180.0°
C3	C4	C5	H5	179.5°	180.0°
C4	C3	C7	H7	0.1°	0.1°
C7	C3	C4	C5	179.3°	180.0°
C3	C7	C8	H7	180.0°	180.0°
C3	C7	C8	C9	0.2°	0.0°
C3	C7	C8	H8	179.8°	180.0°
C4	C5	C6	H5	180.0°	179.7°
C4	C5	C6	H6	179.5°	179.7°
C7	C8	C9	H8	180.0°	180.0°
C7	C8	C9	C10	0.9°	0.0°
C7	C8	C9	H9	179.1°	179.9°
C8	C9	C10	H9	180.0°	180.0°
C9	C8	C7	H7	179.8°	180.0°
C8	C9	C10	H10	178.9°	180.0°
C10	C9	C8	H8	179.2°	180.0°
C11	C12	C16	C15	179.9°	179.9°
C12	C11	N1	HN1	135.7°	16.9°
C12	C11	H11	H11A	119.8°	120.0°
C11	C12	C16	H16	0.1°	0.1°
C12	C16	C15	C14	0.6°	0.0°
C12	C16	C15	H16	180.0°	180.0°
C16	C12	C11	H11	122.1°	24.9°
C16	C12	C11	H11A	118.0°	145.0°
C12	C16	C15	H15	179.4°	179.9°
C13	C14	C15	H14	180.0°	180.0°
C13	C14	C15	C16	0.0°	0.0°
C13	C14	C15	H15	180.0°	179.9°
C14	C15	C16	H15	180.0°	179.9°
C15	C14	C13	H13	179.6°	180.0°
C14	C15	C16	H16	179.4°	180.0°
C16	C15	C14	H14	180.0°	180.0°
HN1	N1	C11	H11	104.3°	103.1°
HN1	N1	C11	H11A	15.7°	136.9°
H5	C5	C6	H6	0.5°	0.0°
H7	C7	C8	H8	0.2°	0.0°
H8	C8	C9	H9	0.9°	0.0°
H9	C9	C10	H10	1.1°	0.0°
H13	C13	C14	H14	0.3°	0.0°
H14	C14	C15	H15	0.0°	0.0°
H15	C15	C16	H16	0.6°	0.0°

Definition date:	2010-06-09
Last modified:	2020-06-17
Release status:	REL
Processing site:	PDBJ
Derived from:	3NEF