PV2

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C12	C11	doub	1.38Å	1.37Å	Aromatic
C12	C13	sing	1.38Å	1.39Å	Aromatic
O1	C3	sing	1.36Å	1.41Å
C11	C8	sing	1.38Å	1.42Å	Aromatic
C13	C14	doub	1.38Å	1.41Å	Aromatic
C8	C7	sing	1.51Å	1.49Å
C8	C9	doub	1.38Å	1.39Å	Aromatic
C7	N	sing	1.47Å	1.42Å
C14	C9	sing	1.38Å	1.39Å	Aromatic
C9	C10	sing	1.51Å	1.49Å
C3	C4	doub	1.39Å	1.41Å	Aromatic
C3	C2	sing	1.39Å	1.38Å	Aromatic
C4	C5	sing	1.39Å	1.38Å	Aromatic
N	C10	sing	1.47Å	1.43Å
N	S	sing	1.66Å	1.65Å
O3	S	doub	1.42Å	1.42Å
S	C2	sing	1.76Å	1.74Å
S	O4	doub	1.42Å	1.44Å
C2	C1	doub	1.38Å	1.41Å	Aromatic
C5	O2	sing	1.36Å	1.37Å
C5	C6	doub	1.39Å	1.40Å	Aromatic
C1	C6	sing	1.38Å	1.39Å	Aromatic
O2	H1	sing	0.97Å	0.95Å
C1	H2	sing	1.08Å	1.08Å
C4	H3	sing	1.08Å	1.08Å
C6	H4	sing	1.08Å	1.08Å
C11	H5	sing	1.08Å	1.08Å
C12	H6	sing	1.08Å	1.08Å
C13	H7	sing	1.08Å	1.08Å
C14	H8	sing	1.08Å	1.08Å
O1	H9	sing	0.97Å	0.95Å
C10	H10	sing	1.09Å	1.10Å
C10	H11	sing	1.09Å	1.10Å
C7	H12	sing	1.09Å	1.10Å
C7	H13	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C11	C12	C13	120.3°	120.0°
C12	C11	C8	116.4°	120.1°
C12	C11	H5	121.8°	120.0°
C11	C12	H6	119.9°	120.0°
C12	C13	C14	123.7°	120.0°
C13	C12	H6	119.8°	120.0°
C12	C13	H7	118.2°	120.0°
O1	C3	C4	118.6°	120.0°
O1	C3	C2	120.4°	120.0°
C3	O1	H9	109.5°	114.0°
C11	C8	C7	128.2°	131.2°
C11	C8	C9	123.3°	119.9°
C8	C11	H5	121.8°	119.9°
C13	C14	C9	116.3°	120.1°
C14	C13	H7	118.2°	120.0°
C13	C14	H8	121.8°	120.0°
C7	C8	C9	108.5°	108.8°
C8	C7	N	104.7°	107.7°
C8	C7	H12	110.6°	109.8°
C8	C7	H13	110.6°	109.8°
C8	C9	C14	120.0°	119.9°
C8	C9	C10	109.3°	108.9°
C7	N	C10	111.3°	106.9°
C7	N	S	122.2°	126.5°
N	C7	H12	110.7°	109.8°
N	C7	H13	110.6°	109.8°
C14	C9	C10	130.7°	131.2°
C9	C14	H8	121.9°	119.9°
C9	C10	N	103.8°	107.7°
C9	C10	H10	110.9°	109.7°
C9	C10	H11	110.8°	109.9°
C4	C3	C2	121.0°	120.0°
C3	C4	C5	118.5°	119.8°
C3	C4	H3	120.7°	120.1°
C3	C2	S	120.8°	120.0°
C3	C2	C1	119.9°	120.0°
C4	C5	O2	118.8°	120.0°
C4	C5	C6	121.4°	120.0°
C5	C4	H3	120.8°	120.1°
C10	N	S	114.0°	126.6°
N	C10	H10	110.8°	109.8°
N	C10	H11	110.9°	109.8°
N	S	O3	102.3°	106.4°
N	S	C2	109.3°	107.2°
N	S	O4	110.1°	106.4°
O3	S	C2	116.2°	106.4°
O3	S	O4	108.8°	123.2°
C2	S	O4	109.9°	106.4°
S	C2	C1	119.4°	120.0°
C2	C1	C6	119.4°	120.1°
C2	C1	H2	120.3°	119.9°
O2	C5	C6	119.8°	120.0°
C5	O2	H1	109.5°	114.0°
C5	C6	C1	119.9°	120.0°
C5	C6	H4	120.1°	120.0°
C6	C1	H2	120.3°	120.0°
C1	C6	H4	120.1°	120.0°
H10	C10	H11	109.5°	109.8°
H12	C7	H13	109.5°	109.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C11	C12	C13	H6	180.0°	179.9°
C12	C11	C8	H5	180.0°	179.7°
C11	C12	C13	C14	0.5°	0.0°
C12	C11	C8	C7	179.0°	179.7°
C12	C11	C8	C9	0.7°	0.0°
C11	C12	C13	H7	179.4°	179.9°
C13	C12	C11	C8	0.4°	0.0°
C12	C13	C14	H7	180.0°	179.9°
C12	C13	C14	C9	0.8°	0.1°
C13	C12	C11	H5	179.6°	179.7°
C12	C13	C14	H8	179.2°	179.9°
O1	C3	C4	C2	179.0°	180.0°
O1	C3	C4	C5	179.5°	180.0°
O1	C3	C2	S	0.8°	0.3°
O1	C3	C2	C1	179.0°	180.0°
O1	C3	C4	H3	0.5°	0.0°
C11	C8	C7	C9	178.6°	179.7°
C11	C8	C7	N	170.3°	180.0°
C11	C8	C9	C14	1.0°	0.1°
C11	C8	C9	C10	179.9°	180.0°
C8	C11	C12	H6	179.6°	180.0°
C11	C8	C7	H12	51.1°	60.5°
C11	C8	C7	H13	70.4°	60.5°
C13	C14	C9	C8	1.0°	0.1°
C13	C14	C9	H8	180.0°	180.0°
C13	C14	C9	C10	179.9°	180.0°
C14	C13	C12	H6	179.5°	179.9°
C8	C7	N	H12	119.3°	119.5°
C8	C7	N	H13	119.2°	119.6°
C7	C8	C9	C14	179.6°	179.8°
C7	C8	C9	C10	1.2°	0.3°
C8	C7	N	C10	15.2°	0.2°
C8	C7	N	S	154.8°	179.8°
C7	C8	C11	H5	0.9°	0.0°
C8	C7	H12	H13	122.2°	120.9°
C9	C8	C7	N	8.2°	0.3°
C8	C9	C14	C10	179.0°	179.9°
C8	C9	C10	N	10.1°	0.2°
C9	C8	C11	H5	179.3°	179.7°
C8	C9	C14	H8	179.0°	179.9°
C8	C9	C10	H10	109.0°	119.7°
C8	C9	C10	H11	129.2°	119.5°
C9	C8	C7	H12	127.5°	119.8°
C9	C8	C7	H13	111.0°	119.3°
C7	N	C10	C9	15.7°	0.0°
C7	N	C10	S	143.2°	180.0°
C7	N	S	O3	41.5°	156.5°
C7	N	S	C2	165.2°	90.0°
C7	N	S	O4	74.0°	23.5°
C7	N	C10	H10	103.4°	119.5°
C7	N	C10	H11	134.8°	119.6°
N	C7	H12	H13	122.2°	120.8°
C14	C9	C10	N	170.9°	179.9°
C9	C14	C13	H7	179.2°	180.0°
C14	C9	C10	H10	70.1°	60.4°
C14	C9	C10	H11	51.8°	60.5°
C9	C10	N	H10	119.1°	119.5°
C9	C10	N	H11	119.1°	119.6°
C9	C10	N	S	158.9°	180.0°
C10	C9	C14	H8	0.1°	0.0°
C9	C10	H10	H11	122.6°	120.9°
C3	C4	C5	H3	180.0°	180.0°
C4	C3	C2	S	179.8°	179.8°
C4	C3	C2	C1	0.0°	0.0°
C3	C4	C5	O2	179.4°	180.0°
C3	C4	C5	C6	0.6°	0.0°
C4	C3	O1	H9	180.0°	90.0°
C2	C3	C4	C5	0.5°	0.0°
C3	C2	S	N	62.9°	65.2°
C3	C2	S	O3	52.1°	48.3°
C3	C2	S	C1	179.8°	179.8°
C3	C2	S	O4	176.1°	178.8°
C3	C2	C1	C6	0.4°	0.0°
C3	C2	C1	H2	179.6°	179.9°
C2	C3	C4	H3	179.5°	180.0°
C2	C3	O1	H9	1.0°	90.0°
C4	C5	O2	C6	180.0°	179.9°
C4	C5	C6	C1	0.1°	0.1°
C4	C5	O2	H1	180.0°	90.0°
C4	C5	C6	H4	179.9°	180.0°
C10	N	S	O3	179.8°	23.5°
C10	N	S	C2	56.1°	90.0°
C10	N	S	O4	64.7°	156.5°
N	C10	H10	H11	122.6°	120.9°
C10	N	C7	H12	134.4°	119.7°
C10	N	C7	H13	104.1°	119.4°
N	S	O3	C2	118.9°	114.1°
N	S	O3	O4	116.5°	123.0°
N	S	C2	O4	121.0°	113.6°
N	S	C2	C1	117.2°	115.0°
S	N	C10	H10	39.8°	60.5°
S	N	C10	H11	82.0°	60.3°
S	N	C7	H12	85.9°	60.3°
S	N	C7	H13	35.6°	60.6°
O3	S	C2	O4	124.0°	132.9°
O3	S	C2	C1	127.8°	131.5°
S	C2	C1	C6	179.7°	179.7°
S	C2	C1	H2	0.3°	0.3°
O4	S	C2	C1	3.7°	1.4°
C2	C1	C6	C5	0.4°	0.1°
C2	C1	C6	H2	180.0°	180.0°
C2	C1	C6	H4	179.6°	180.0°
O2	C5	C6	C1	179.8°	180.0°
O2	C5	C4	H3	0.6°	0.1°
O2	C5	C6	H4	0.1°	0.1°
C5	C6	C1	H4	180.0°	179.9°
C6	C5	O2	H1	0.0°	90.1°
C5	C6	C1	H2	179.6°	179.9°
C6	C5	C4	H3	179.5°	180.0°
H2	C1	C6	H4	0.4°	0.0°
H5	C11	C12	H6	0.4°	0.3°
H6	C12	C13	H7	0.5°	0.0°
H7	C13	C14	H8	0.8°	0.0°

Release date:	2014-01-01
Definition date:	2013-09-13
Last modified:	2013-12-27
Release status:	REL
Processing site:	RCSB
Derived from:	4MPC