VXR

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	1.38Å	1.37Å	Aromatic
C1	O5	sing	1.36Å	1.35Å	Aromatic
C1	C6	sing	1.47Å	1.52Å
C2	C3	sing	1.42Å	1.43Å	Aromatic
C2	H2	sing	1.08Å	1.08Å
C3	C4	doub	1.36Å	1.37Å	Aromatic
C3	H3	sing	1.08Å	1.08Å
C4	C8	sing	1.44Å	1.47Å
C4	O5	sing	1.35Å	1.37Å	Aromatic
C6	C7	sing	1.53Å	1.53Å
C6	H61	sing	1.11Å	1.10Å
C6	H62	sing	1.11Å	1.10Å
C7	H71	sing	1.10Å	1.10Å
C7	H72	sing	1.09Å	1.10Å
C7	H73	sing	1.10Å	1.10Å
C8	C9	doub	1.33Å	1.34Å
C8	H8	sing	1.09Å	1.08Å
C9	S10	sing	1.71Å	1.69Å
C9	C13	sing	1.49Å	1.46Å
S10	C11	sing	1.76Å	1.67Å
C11	N14	sing	1.31Å	1.33Å
C11	N12	doub	1.30Å	1.27Å
N12	C13	sing	1.38Å	1.33Å
C13	O28	doub	1.22Å	1.21Å
N14	C15	sing	1.47Å	1.46Å
N14	HN14	sing	1.01Å	1.00Å
C15	C17	sing	1.52Å	1.51Å
C15	C16	sing	1.49Å	1.53Å
C15	H15	sing	1.11Å	1.10Å
C16	C26	doub	1.40Å	1.42Å	Aromatic
C16	C22	sing	1.39Å	1.43Å	Aromatic
C17	N21	doub	1.28Å	1.31Å	Aromatic
C17	N18	sing	1.33Å	1.37Å	Aromatic
N18	N19	sing	1.34Å	1.35Å	Aromatic
N18	HN18	sing	1.01Å	1.00Å
N19	N20	doub	1.33Å	1.31Å	Aromatic
N20	N21	sing	1.38Å	1.38Å	Aromatic
C22	C23	doub	1.39Å	1.42Å	Aromatic
C22	H22	sing	1.09Å	1.08Å
C23	C24	sing	1.40Å	1.42Å	Aromatic
C23	H23	sing	1.09Å	1.08Å
C24	C25	doub	1.40Å	1.41Å	Aromatic
C24	F	sing	1.34Å	1.33Å
C25	C26	sing	1.40Å	1.42Å	Aromatic
C25	H25	sing	1.09Å	1.08Å
C26	H26	sing	1.09Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	O5	109.7°	110.5°
C2	C1	C6	123.9°	133.2°
C1	C2	C3	105.9°	106.1°
C1	C2	H2	127.1°	126.4°
O5	C1	C6	126.4°	116.3°
C1	O5	C4	109.0°	105.9°
C1	C6	C7	114.8°	113.1°
C1	C6	H61	107.7°	111.4°
C1	C6	H62	106.5°	111.4°
C3	C2	H2	127.1°	127.4°
C2	C3	C4	107.5°	105.4°
C2	C3	H3	126.3°	127.1°
C4	C3	H3	126.3°	127.5°
C3	C4	C8	128.8°	126.5°
C3	C4	O5	107.9°	112.0°
C8	C4	O5	123.3°	121.4°
C4	C8	C9	125.1°	124.7°
C4	C8	H8	117.5°	117.7°
C7	C6	H61	107.7°	108.1°
C7	C6	H62	106.5°	108.0°
C6	C7	H71	109.5°	110.6°
C6	C7	H72	109.5°	111.5°
C6	C7	H73	109.4°	110.6°
H61	C6	H62	113.8°	104.3°
H71	C7	H72	109.4°	108.0°
H71	C7	H73	109.5°	107.8°
H72	C7	H73	109.5°	108.1°
C9	C8	H8	117.5°	117.7°
C8	C9	S10	132.1°	126.1°
C8	C9	C13	124.1°	123.9°
S10	C9	C13	103.7°	110.0°
C9	S10	C11	98.1°	89.8°
C9	C13	N12	109.8°	111.1°
C9	C13	O28	125.4°	123.3°
S10	C11	N14	130.1°	117.1°
S10	C11	N12	105.2°	115.3°
N14	C11	N12	124.8°	127.6°
C11	N14	C15	128.6°	121.6°
C11	N14	HN14	115.7°	120.3°
C11	N12	C13	123.1°	113.7°
N12	C13	O28	124.8°	125.5°
C15	N14	HN14	115.7°	118.1°
N14	C15	C17	110.6°	108.9°
N14	C15	C16	109.1°	111.4°
N14	C15	H15	109.6°	103.8°
C17	C15	C16	111.3°	114.6°
C17	C15	H15	107.4°	107.2°
C15	C17	N21	126.0°	126.6°
C15	C17	N18	125.3°	121.0°
C16	C15	H15	108.9°	110.3°
C15	C16	C26	119.4°	119.9°
C15	C16	C22	121.6°	120.0°
C26	C16	C22	119.1°	120.0°
C16	C26	C25	120.7°	119.9°
C16	C26	H26	119.7°	120.5°
C16	C22	C23	120.2°	120.0°
C16	C22	H22	119.9°	120.5°
N21	C17	N18	108.8°	112.3°
C17	N21	N20	106.4°	103.8°
C17	N18	N19	107.8°	107.8°
C17	N18	HN18	126.1°	132.3°
N19	N18	HN18	126.1°	119.9°
N18	N19	N20	106.9°	105.0°
N19	N20	N21	110.1°	111.1°
C23	C22	H22	119.9°	119.5°
C22	C23	C24	119.9°	120.0°
C22	C23	H23	120.1°	120.1°
C24	C23	H23	120.1°	119.9°
C23	C24	C25	120.0°	120.0°
C23	C24	F	120.0°	120.0°
C25	C24	F	119.9°	120.0°
C24	C25	C26	120.1°	120.0°
C24	C25	H25	119.9°	120.0°
C26	C25	H25	119.9°	120.0°
C25	C26	H26	119.7°	119.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	O5	C6	179.4°	180.0°
C1	C2	C3	H2	180.0°	179.9°
C1	C2	C3	C4	0.1°	0.0°
C1	C2	C3	H3	179.8°	180.0°
C2	C1	O5	C4	0.1°	0.0°
C2	C1	C6	C7	107.0°	90.0°
C2	C1	C6	H61	12.9°	148.1°
C2	C1	C6	H62	135.4°	32.0°
O5	C1	C2	C3	0.1°	0.0°
O5	C1	C2	H2	179.8°	180.0°
C1	O5	C4	C3	0.0°	0.0°
C1	O5	C4	C8	179.3°	179.9°
O5	C1	C6	C7	73.6°	90.0°
O5	C1	C6	H61	166.4°	32.0°
O5	C1	C6	H62	44.0°	148.0°
C6	C1	C2	C3	179.3°	180.0°
C6	C1	C2	H2	0.8°	0.0°
C6	C1	O5	C4	179.3°	180.0°
C1	C6	C7	H61	120.0°	123.8°
C1	C6	C7	H62	117.6°	123.8°
C1	C6	H61	H62	117.8°	120.3°
C1	C6	C7	H71	137.9°	59.8°
C1	C6	C7	H72	18.0°	180.0°
C1	C6	C7	H73	102.0°	59.7°
C2	C3	C4	H3	180.0°	180.0°
C2	C3	C4	C8	179.3°	180.0°
C2	C3	C4	O5	0.1°	0.0°
H2	C2	C3	C4	179.8°	180.0°
H2	C2	C3	H3	0.2°	0.1°
C3	C4	C8	O5	179.1°	180.0°
C3	C4	C8	C9	35.7°	148.3°
C3	C4	C8	H8	144.2°	30.0°
H3	C3	C4	C8	0.7°	0.1°
H3	C3	C4	O5	179.9°	179.9°
C4	C8	C9	H8	180.0°	178.3°
C4	C8	C9	S10	1.1°	0.0°
C4	C8	C9	C13	179.7°	180.0°
O5	C4	C8	C9	145.2°	31.7°
O5	C4	C8	H8	34.8°	150.0°
C7	C6	H61	H62	117.8°	114.8°
C6	C7	H71	H72	120.0°	122.3°
C6	C7	H71	H73	120.0°	121.1°
C6	C7	H72	H73	120.0°	121.8°
H61	C6	C7	H71	102.1°	176.4°
H61	C6	C7	H72	138.0°	56.1°
H61	C6	C7	H73	17.9°	64.2°
H62	C6	C7	H71	20.3°	64.1°
H62	C6	C7	H72	99.6°	56.2°
H62	C6	C7	H73	140.3°	176.5°
H71	C7	H72	H73	120.0°	116.4°
C8	C9	S10	C13	178.9°	180.0°
C8	C9	S10	C11	179.2°	180.0°
C8	C9	C13	N12	179.6°	180.0°
C8	C9	C13	O28	1.7°	0.0°
H8	C8	C9	S10	178.9°	178.3°
H8	C8	C9	C13	0.2°	1.7°
C9	S10	C11	N14	179.3°	179.9°
C9	S10	C11	N12	0.0°	0.0°
S10	C9	C13	N12	0.6°	0.0°
S10	C9	C13	O28	179.4°	180.0°
C13	C9	S10	C11	0.4°	0.0°
C9	C13	N12	C11	0.8°	0.0°
C9	C13	N12	O28	178.7°	180.0°
S10	C11	N14	N12	179.2°	179.9°
S10	C11	N12	C13	0.5°	0.0°
S10	C11	N14	C15	0.9°	180.0°
S10	C11	N14	HN14	179.1°	0.1°
N14	C11	N12	C13	179.9°	179.9°
C11	N14	C15	HN14	180.0°	179.8°
C11	N14	C15	C17	168.4°	144.0°
C11	N14	C15	C16	68.9°	88.6°
C11	N14	C15	H15	50.3°	30.1°
C11	N12	C13	O28	179.5°	180.0°
N12	C11	N14	C15	178.3°	0.1°
N12	C11	N14	HN14	1.7°	179.9°
N14	C15	C17	C16	121.5°	125.5°
N14	C15	C17	H15	119.5°	111.7°
N14	C15	C16	H15	119.6°	114.8°
N14	C15	C16	C26	117.7°	30.0°
N14	C15	C16	C22	61.9°	149.9°
N14	C15	C17	N21	121.0°	68.3°
N14	C15	C17	N18	58.7°	111.7°
HN14	N14	C15	C17	11.6°	36.2°
HN14	N14	C15	C16	111.1°	91.2°
HN14	N14	C15	H15	129.7°	150.1°
C17	C15	C16	H15	118.1°	121.0°
C17	C15	C16	C26	120.0°	94.2°
C17	C15	C16	C22	60.5°	85.9°
C15	C17	N21	N18	179.8°	180.0°
C15	C17	N18	N19	179.7°	180.0°
C15	C17	N18	HN18	0.2°	0.0°
C15	C17	N21	N20	179.8°	180.0°
C15	C16	C26	C22	179.6°	179.9°
C16	C15	C17	N21	117.5°	57.2°
C16	C15	C17	N18	62.7°	122.8°
C15	C16	C22	C23	179.8°	180.0°
C15	C16	C22	H22	0.2°	0.1°
C15	C16	C26	C25	179.7°	180.0°
C15	C16	C26	H26	0.3°	0.0°
H15	C15	C16	C26	1.9°	144.8°
H15	C15	C16	C22	178.6°	35.1°
H15	C15	C17	N21	1.5°	180.0°
H15	C15	C17	N18	178.2°	0.0°
C26	C16	C22	C23	0.2°	0.1°
C26	C16	C22	H22	179.7°	180.0°
C16	C26	C25	C24	0.1°	0.0°
C16	C26	C25	H26	180.0°	180.0°
C16	C26	C25	H25	179.9°	180.0°
C16	C22	C23	H22	180.0°	179.9°
C16	C22	C23	C24	0.1°	0.0°
C16	C22	C23	H23	179.9°	179.9°
C22	C16	C26	C25	0.2°	0.1°
C22	C16	C26	H26	179.9°	179.9°
N21	C17	N18	N19	0.0°	0.0°
N21	C17	N18	HN18	180.0°	180.0°
C17	N21	N20	N19	0.0°	0.0°
C17	N18	N19	HN18	180.0°	179.9°
C17	N18	N19	N20	0.0°	0.0°
N18	C17	N21	N20	0.0°	0.0°
N18	N19	N20	N21	0.0°	0.0°
HN18	N18	N19	N20	180.0°	180.0°
C22	C23	C24	H23	180.0°	180.0°
C22	C23	C24	C25	0.1°	0.0°
C22	C23	C24	F	179.7°	180.0°
H22	C22	C23	C24	179.9°	180.0°
H22	C22	C23	H23	0.1°	0.0°
C23	C24	C25	F	179.8°	180.0°
C23	C24	C25	C26	0.2°	0.0°
C23	C24	C25	H25	179.8°	180.0°
H23	C23	C24	C25	179.9°	180.0°
H23	C23	C24	F	0.3°	0.0°
C24	C25	C26	H25	180.0°	180.0°
C24	C25	C26	H26	179.9°	180.0°
F	C24	C25	C26	179.6°	180.0°
F	C24	C25	H25	0.4°	0.0°
H25	C25	C26	H26	0.1°	0.0°

Definition date:	2006-08-15
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	2I1R