1XP

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C8	sing	1.43Å	1.44Å
O1	C2	sing	1.36Å	1.40Å
C5	C2	doub	1.39Å	1.46Å	Aromatic
C5	C7	sing	1.38Å	1.43Å	Aromatic
C2	C1	sing	1.40Å	1.45Å	Aromatic
CL1	C7	sing	1.74Å	1.75Å
N1	C10	sing	1.47Å	1.47Å
N1	C4	sing	1.35Å	1.33Å
C10	C11	sing	1.53Å	1.56Å
C7	C6	doub	1.40Å	1.46Å	Aromatic
C1	C4	sing	1.48Å	1.50Å
C1	C3	doub	1.39Å	1.49Å	Aromatic
C4	O2	doub	1.22Å	1.23Å
C6	C3	sing	1.39Å	1.42Å	Aromatic
C6	C9	sing	1.43Å	1.47Å
C9	N2	trip	1.14Å	1.16Å
C11	N3	sing	1.47Å	1.49Å
C13	N3	sing	1.47Å	1.48Å
C13	C15	sing	1.53Å	1.58Å
N3	C12	sing	1.47Å	1.48Å
C15	C16	sing	1.53Å	1.57Å
C12	C14	sing	1.53Å	1.54Å
C16	C14	sing	1.53Å	1.53Å
C16	C17	sing	1.51Å	1.57Å
C20	C22	doub	1.38Å	1.43Å	Aromatic
C20	C18	sing	1.40Å	1.44Å	Aromatic
C22	C23	sing	1.39Å	1.41Å	Aromatic
C17	C18	sing	1.47Å	1.54Å
C17	O3	doub	1.21Å	1.23Å
C18	C19	doub	1.40Å	1.47Å	Aromatic
C23	F1	sing	1.35Å	1.36Å
C23	C21	doub	1.39Å	1.45Å	Aromatic
C19	C21	sing	1.38Å	1.43Å	Aromatic
C3	H1	sing	1.08Å	1.08Å
C5	H2	sing	1.08Å	1.08Å
N1	H3	sing	0.97Å	1.00Å
C8	H4	sing	1.09Å	1.10Å
C8	H5	sing	1.09Å	1.10Å
C8	H6	sing	1.09Å	1.10Å
C10	H7	sing	1.09Å	1.10Å
C10	H8	sing	1.09Å	1.10Å
C11	H9	sing	1.09Å	1.10Å
C11	H10	sing	1.09Å	1.10Å
C12	H12	sing	1.09Å	1.10Å
C12	H13	sing	1.09Å	1.10Å
C13	H14	sing	1.09Å	1.10Å
C13	H15	sing	1.09Å	1.10Å
C14	H16	sing	1.09Å	1.10Å
C14	H17	sing	1.09Å	1.10Å
C15	H18	sing	1.09Å	1.10Å
C15	H19	sing	1.09Å	1.10Å
C16	H20	sing	1.09Å	1.10Å
C19	H21	sing	1.08Å	1.08Å
C20	H22	sing	1.08Å	1.08Å
C21	H23	sing	1.08Å	1.08Å
C22	H24	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C8	O1	C2	123.4°	117.0°
O1	C8	H4	109.5°	109.5°
O1	C8	H5	109.5°	109.5°
O1	C8	H6	109.5°	109.5°
O1	C2	C5	124.2°	120.0°
O1	C2	C1	116.9°	119.9°
C2	C5	C7	121.4°	120.3°
C5	C2	C1	118.8°	120.0°
C2	C5	H2	119.3°	119.9°
C5	C7	CL1	118.0°	119.9°
C5	C7	C6	120.4°	120.2°
C7	C5	H2	119.3°	119.9°
C2	C1	C4	122.3°	120.1°
C2	C1	C3	118.9°	119.8°
CL1	C7	C6	121.6°	119.9°
C10	N1	C4	125.5°	120.0°
N1	C10	C11	112.7°	109.5°
C10	N1	H3	117.2°	120.0°
N1	C10	H7	108.6°	109.4°
N1	C10	H8	108.6°	109.4°
N1	C4	C1	119.4°	120.0°
N1	C4	O2	120.2°	120.0°
C4	N1	H3	117.2°	120.0°
C10	C11	N3	116.6°	109.5°
C11	C10	H7	108.6°	109.5°
C11	C10	H8	108.6°	109.5°
C10	C11	H9	107.7°	109.5°
C10	C11	H10	107.7°	109.5°
C7	C6	C3	119.1°	120.0°
C7	C6	C9	120.2°	120.0°
C4	C1	C3	118.8°	120.1°
C1	C4	O2	120.4°	120.0°
C1	C3	C6	121.3°	119.8°
C1	C3	H1	119.3°	120.1°
C3	C6	C9	120.7°	120.0°
C6	C3	H1	119.3°	120.1°
C6	C9	N2	176.7°	179.9°
C11	N3	C13	113.0°	110.9°
C11	N3	C12	107.4°	111.1°
N3	C11	H9	107.7°	109.4°
N3	C11	H10	107.7°	109.4°
N3	C13	C15	113.2°	109.5°
C13	N3	C12	109.1°	111.2°
N3	C13	H14	108.6°	109.5°
N3	C13	H15	108.5°	109.4°
C13	C15	C16	106.3°	109.3°
C15	C13	H14	108.5°	109.5°
C15	C13	H15	108.5°	109.5°
C13	C15	H18	110.3°	109.5°
C13	C15	H19	110.3°	109.5°
N3	C12	C14	114.0°	109.5°
N3	C12	H12	108.3°	109.5°
N3	C12	H13	108.3°	109.4°
C15	C16	C14	108.7°	109.1°
C15	C16	C17	111.6°	109.5°
C16	C15	H18	110.3°	109.5°
C16	C15	H19	110.3°	109.5°
C15	C16	H20	108.1°	109.5°
C12	C14	C16	109.3°	109.3°
C14	C12	H12	108.3°	109.4°
C14	C12	H13	108.3°	109.5°
C12	C14	H16	109.5°	109.5°
C12	C14	H17	109.5°	109.5°
C14	C16	C17	111.7°	109.5°
C16	C14	H16	109.5°	109.6°
C16	C14	H17	109.5°	109.6°
C14	C16	H20	108.6°	109.5°
C16	C17	C18	116.7°	120.0°
C16	C17	O3	121.6°	120.0°
C17	C16	H20	108.1°	109.6°
C22	C20	C18	121.5°	119.8°
C20	C22	C23	119.8°	120.2°
C22	C20	H22	119.2°	120.1°
C20	C22	H24	120.1°	119.9°
C20	C18	C17	119.3°	120.1°
C20	C18	C19	119.0°	119.7°
C18	C20	H22	119.3°	120.1°
C22	C23	F1	118.3°	119.8°
C22	C23	C21	119.9°	120.3°
C23	C22	H24	120.1°	119.9°
C18	C17	O3	121.5°	120.0°
C17	C18	C19	121.7°	120.2°
C18	C19	C21	118.2°	119.9°
C18	C19	H21	120.9°	120.0°
F1	C23	C21	121.9°	119.9°
C23	C21	C19	121.7°	120.2°
C23	C21	H23	119.2°	119.9°
C21	C19	H21	120.9°	120.1°
C19	C21	H23	119.2°	119.9°
H4	C8	H5	109.4°	109.5°
H4	C8	H6	109.5°	109.5°
H5	C8	H6	109.4°	109.5°
H7	C10	H8	109.5°	109.5°
H9	C11	H10	109.5°	109.5°
H12	C12	H13	109.5°	109.5°
H14	C13	H15	109.5°	109.5°
H16	C14	H17	109.5°	109.5°
H18	C15	H19	109.5°	109.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C8	O1	C2	C5	26.9°	0.1°
C8	O1	C2	C1	153.4°	180.0°
O1	C8	H4	H5	120.0°	120.0°
O1	C8	H4	H6	120.0°	120.0°
O1	C8	H5	H6	120.0°	120.0°
O1	C2	C5	C1	179.6°	179.9°
O1	C2	C5	C7	180.0°	180.0°
O1	C2	C1	C4	0.4°	0.1°
O1	C2	C1	C3	179.8°	179.8°
O1	C2	C5	H2	0.0°	0.1°
C2	O1	C8	H4	180.0°	60.0°
C2	O1	C8	H5	60.0°	60.0°
C2	O1	C8	H6	60.0°	179.9°
C2	C5	C7	H2	180.0°	179.9°
C2	C5	C7	CL1	179.9°	180.0°
C2	C5	C7	C6	0.1°	0.1°
C5	C2	C1	C4	179.3°	179.9°
C5	C2	C1	C3	0.6°	0.3°
C7	C5	C2	C1	0.4°	0.1°
C5	C7	CL1	C6	179.9°	179.8°
C5	C7	C6	C3	0.3°	0.2°
C5	C7	C6	C9	180.0°	179.8°
C2	C1	C4	N1	12.4°	179.7°
C2	C1	C4	C3	179.8°	179.7°
C2	C1	C4	O2	167.4°	0.2°
C2	C1	C3	C6	0.3°	0.3°
C2	C1	C3	H1	179.7°	179.7°
C1	C2	C5	H2	179.6°	180.0°
CL1	C7	C6	C3	179.8°	180.0°
CL1	C7	C6	C9	0.1°	0.0°
CL1	C7	C5	H2	0.0°	0.1°
C10	N1	C4	H3	180.0°	180.0°
N1	C10	C11	H7	120.5°	120.0°
N1	C10	C11	H8	120.5°	120.0°
C10	N1	C4	C1	179.7°	180.0°
C10	N1	C4	O2	0.1°	0.0°
N1	C10	C11	N3	73.8°	180.0°
N1	C10	H7	H8	118.5°	119.9°
N1	C10	C11	H9	165.2°	60.0°
N1	C10	C11	H10	47.2°	60.0°
C4	N1	C10	C11	106.2°	180.0°
N1	C4	C1	O2	179.9°	179.9°
N1	C4	C1	C3	167.8°	0.0°
C4	N1	C10	H7	14.2°	60.0°
C4	N1	C10	H8	133.3°	59.9°
C10	C11	N3	H9	121.0°	120.1°
C10	C11	N3	H10	121.0°	120.0°
C10	C11	N3	C13	55.5°	65.8°
C10	C11	N3	C12	175.9°	170.0°
C11	C10	N1	H3	73.7°	0.0°
C11	C10	H7	H8	118.5°	120.1°
C10	C11	H9	H10	116.8°	120.1°
C7	C6	C3	C1	0.1°	0.0°
C7	C6	C3	C9	179.7°	180.0°
C7	C6	C9	N2	2.5°	141.6°
C7	C6	C3	H1	179.9°	180.0°
C6	C7	C5	H2	179.9°	179.8°
C4	C1	C3	C6	179.5°	180.0°
C4	C1	C3	H1	0.5°	0.0°
C1	C4	N1	H3	0.3°	0.0°
C3	C1	C4	O2	12.4°	180.0°
C1	C3	C6	H1	180.0°	180.0°
C1	C3	C6	C9	179.8°	180.0°
O2	C4	N1	H3	179.9°	180.0°
C3	C6	C9	N2	177.2°	38.4°
C9	C6	C3	H1	0.2°	0.0°
C11	N3	C13	C12	119.3°	124.1°
C11	N3	C13	C15	176.7°	174.1°
C11	N3	C12	C14	178.5°	174.2°
N3	C11	C10	H7	46.7°	60.0°
N3	C11	C10	H8	165.7°	60.0°
N3	C11	H9	H10	116.8°	119.9°
C11	N3	C12	H12	57.8°	65.8°
C11	N3	C12	H13	60.9°	54.2°
C11	N3	C13	H14	62.8°	54.1°
C11	N3	C13	H15	56.1°	65.9°
N3	C13	C15	H14	120.6°	120.0°
N3	C13	C15	H15	120.5°	119.9°
N3	C13	C15	C16	60.1°	59.2°
C13	N3	C12	C14	55.7°	61.7°
C13	N3	C11	H9	65.5°	54.3°
C13	N3	C11	H10	176.6°	174.2°
C13	N3	C12	H12	65.0°	58.3°
C13	N3	C12	H13	176.3°	178.2°
N3	C13	H14	H15	118.3°	120.0°
N3	C13	C15	H18	59.4°	60.8°
N3	C13	C15	H19	179.6°	179.1°
C15	C13	N3	C12	57.3°	61.7°
C13	C15	C16	H18	119.5°	120.0°
C13	C15	C16	H19	119.5°	119.9°
C13	C15	C16	C14	59.6°	57.7°
C13	C15	C16	C17	176.8°	177.6°
C15	C13	H14	H15	118.3°	120.0°
C13	C15	H18	H19	121.5°	120.1°
C13	C15	C16	H20	58.1°	62.2°
N3	C12	C14	H12	120.7°	120.0°
N3	C12	C14	H13	120.7°	120.0°
N3	C12	C14	C16	58.1°	59.2°
C12	N3	C11	H9	54.8°	69.9°
C12	N3	C11	H10	63.1°	50.0°
N3	C12	H12	H13	117.9°	120.0°
C12	N3	C13	H14	177.9°	178.2°
C12	N3	C13	H15	63.2°	58.2°
N3	C12	C14	H16	178.1°	179.2°
N3	C12	C14	H17	61.9°	60.8°
C15	C16	C14	C12	59.4°	57.6°
C15	C16	C14	C17	123.6°	119.9°
C15	C16	C14	H20	117.3°	119.9°
C15	C16	C17	H20	118.7°	120.2°
C15	C16	C17	C18	99.5°	155.0°
C15	C16	C17	O3	85.1°	25.0°
C16	C15	C13	H14	179.3°	179.2°
C16	C15	C13	H15	60.4°	60.8°
C15	C16	C14	H16	179.4°	177.6°
C15	C16	C14	H17	60.6°	62.3°
C16	C15	H18	H19	121.5°	120.1°
C12	C14	C16	H16	120.0°	119.9°
C12	C14	C16	H17	120.0°	119.9°
C12	C14	C16	C17	177.0°	177.6°
C14	C12	H12	H13	117.9°	120.0°
C12	C14	H16	H17	120.1°	120.0°
C12	C14	C16	H20	58.0°	62.2°
C14	C16	C17	H20	119.4°	120.2°
C14	C16	C17	C18	138.6°	85.3°
C14	C16	C17	O3	36.8°	94.7°
C16	C14	C12	H12	62.6°	60.9°
C16	C14	C12	H13	178.7°	179.2°
C16	C14	H16	H17	120.1°	120.2°
C14	C16	C15	H18	59.9°	62.3°
C14	C16	C15	H19	179.1°	177.6°
C16	C17	C18	C20	7.1°	0.3°
C16	C17	C18	O3	175.4°	180.0°
C16	C17	C18	C19	172.2°	180.0°
C17	C16	C14	H16	57.0°	62.5°
C17	C16	C14	H17	63.0°	57.6°
C17	C16	C15	H18	63.7°	57.6°
C17	C16	C15	H19	57.2°	62.5°
C22	C20	C18	H22	180.0°	180.0°
C20	C22	C23	H24	180.0°	180.0°
C22	C20	C18	C17	179.1°	180.0°
C22	C20	C18	C19	0.2°	0.2°
C20	C22	C23	F1	179.5°	180.0°
C20	C22	C23	C21	0.4°	0.2°
C18	C20	C22	C23	0.1°	0.0°
C20	C18	C17	C19	179.3°	179.7°
C20	C18	C17	O3	177.4°	179.7°
C20	C18	C19	C21	0.3°	0.3°
C20	C18	C19	H21	179.7°	179.8°
C18	C20	C22	H24	179.9°	180.0°
C22	C23	F1	C21	180.0°	179.8°
C22	C23	C21	C19	0.3°	0.2°
C23	C22	C20	H22	179.9°	180.0°
C22	C23	C21	H23	179.6°	179.8°
C17	C18	C19	C21	179.0°	180.0°
C18	C17	C16	H20	19.2°	34.8°
C17	C18	C19	H21	1.0°	0.1°
C17	C18	C20	H22	0.9°	0.0°
O3	C17	C18	C19	3.2°	0.0°
O3	C17	C16	H20	156.2°	145.1°
C18	C19	C21	C23	0.0°	0.0°
C18	C19	C21	H21	180.0°	179.9°
C19	C18	C20	H22	179.8°	179.8°
C18	C19	C21	H23	180.0°	180.0°
F1	C23	C21	C19	179.6°	180.0°
F1	C23	C21	H23	0.4°	0.0°
F1	C23	C22	H24	0.4°	0.0°
C23	C21	C19	H23	180.0°	180.0°
C23	C21	C19	H21	179.9°	180.0°
C21	C23	C22	H24	179.6°	179.8°
H3	N1	C10	H7	165.8°	120.0°
H3	N1	C10	H8	46.7°	120.1°
H4	C8	H5	H6	119.9°	120.0°
H7	C10	C11	H9	74.4°	NaN°
H7	C10	C11	H10	167.7°	60.0°
H8	C10	C11	H9	44.7°	60.0°
H8	C10	C11	H10	73.2°	180.0°
H12	C12	C14	H16	57.4°	59.1°
H12	C12	C14	H17	177.4°	179.1°
H13	C12	C14	H16	61.3°	60.8°
H13	C12	C14	H17	58.8°	59.2°
H14	C13	C15	H18	61.2°	59.3°
H14	C13	C15	H19	59.8°	60.9°
H15	C13	C15	H18	179.9°	179.3°
H15	C13	C15	H19	59.1°	59.1°
H16	C14	C16	H20	62.0°	57.7°
H17	C14	C16	H20	177.9°	177.8°
H18	C15	C16	H20	177.6°	177.8°
H19	C15	C16	H20	61.4°	57.7°
H21	C19	C21	H23	0.0°	0.1°
H22	C20	C22	H24	0.1°	0.0°

Release date:	2013-08-14
Definition date:	2013-07-30
Last modified:	2013-08-09
Release status:	REL
Processing site:	RCSB
Derived from:	4LI7