1R9

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C13	C12	sing	1.53Å	1.47Å
C13	C11	sing	1.53Å	1.46Å
C12	C11	sing	1.53Å	1.45Å
C11	N9	sing	1.47Å	1.46Å
N9	C8	sing	1.35Å	1.35Å
C8	O10	doub	1.22Å	1.22Å
C8	C4	sing	1.48Å	1.50Å
C5	C4	doub	1.40Å	1.39Å	Aromatic
C5	C6	sing	1.38Å	1.39Å	Aromatic
C4	C3	sing	1.40Å	1.39Å	Aromatic
C6	C1	doub	1.38Å	1.40Å	Aromatic
C3	C2	doub	1.39Å	1.40Å	Aromatic
C1	C2	sing	1.39Å	1.41Å	Aromatic
C1	C7	sing	1.51Å	1.51Å
C2	N26	sing	1.40Å	1.42Å
N26	C14	sing	1.35Å	1.35Å
C14	O27	doub	1.22Å	1.22Å
C14	C15	sing	1.47Å	1.48Å
C16	C15	doub	1.37Å	1.37Å	Aromatic
C16	N17	sing	1.31Å	1.38Å	Aromatic
C15	S19	sing	1.76Å	1.73Å	Aromatic
N17	C18	doub	1.30Å	1.33Å	Aromatic
S19	C18	sing	1.71Å	1.75Å	Aromatic
C18	C20	sing	1.48Å	1.47Å
CL1	C25	sing	1.74Å	1.73Å
C20	C25	doub	1.40Å	1.39Å	Aromatic
C20	C21	sing	1.40Å	1.40Å	Aromatic
C25	C24	sing	1.38Å	1.39Å	Aromatic
C21	C22	doub	1.38Å	1.39Å	Aromatic
C24	C23	doub	1.38Å	1.39Å	Aromatic
C22	C23	sing	1.38Å	1.38Å	Aromatic
C3	H1	sing	1.08Å	1.08Å
C5	H2	sing	1.08Å	1.08Å
C6	H3	sing	1.08Å	1.08Å
C7	H4	sing	1.09Å	1.10Å
C7	H5	sing	1.09Å	1.10Å
C7	H6	sing	1.09Å	1.10Å
N9	H7	sing	0.97Å	1.00Å
C11	H8	sing	1.09Å	1.10Å
C12	H9	sing	1.09Å	1.10Å
C12	H10	sing	1.09Å	1.10Å
C13	H11	sing	1.09Å	1.10Å
C13	H12	sing	1.09Å	1.10Å
C16	H13	sing	1.08Å	1.08Å
C21	H14	sing	1.08Å	1.08Å
C22	H15	sing	1.08Å	1.08Å
C23	H16	sing	1.08Å	1.08Å
C24	H17	sing	1.08Å	1.08Å
N26	H18	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C12	C13	C11	59.5°	60.0°
C13	C12	C11	60.1°	60.0°
C13	C12	H9	120.0°	117.5°
C13	C12	H10	120.0°	117.5°
C12	C13	H11	120.1°	117.5°
C12	C13	H12	120.1°	117.5°
C13	C11	C12	60.4°	60.0°
C13	C11	N9	119.0°	117.5°
C13	C11	H8	115.9°	117.5°
C11	C13	H11	120.1°	117.5°
C11	C13	H12	120.1°	117.5°
C12	C11	N9	117.9°	117.5°
C12	C11	H8	116.1°	117.5°
C11	C12	H9	120.0°	117.5°
C11	C12	H10	120.0°	117.5°
C11	N9	C8	121.4°	120.0°
C11	N9	H7	119.3°	120.0°
N9	C11	H8	116.0°	115.5°
N9	C8	O10	121.9°	120.0°
N9	C8	C4	117.8°	120.0°
C8	N9	H7	119.3°	120.0°
O10	C8	C4	120.3°	120.0°
C8	C4	C5	126.1°	120.1°
C8	C4	C3	114.7°	120.1°
C4	C5	C6	120.3°	120.0°
C5	C4	C3	119.0°	119.8°
C4	C5	H2	119.8°	120.0°
C5	C6	C1	121.9°	120.3°
C6	C5	H2	119.9°	120.0°
C5	C6	H3	119.1°	119.9°
C4	C3	C2	120.9°	119.8°
C4	C3	H1	119.5°	120.1°
C6	C1	C2	117.5°	120.2°
C6	C1	C7	120.7°	119.9°
C1	C6	H3	119.1°	119.8°
C3	C2	C1	120.5°	120.0°
C3	C2	N26	119.3°	120.0°
C2	C3	H1	119.6°	120.1°
C2	C1	C7	121.8°	119.9°
C1	C2	N26	120.2°	120.0°
C1	C7	H4	109.5°	109.5°
C1	C7	H5	109.5°	109.5°
C1	C7	H6	109.5°	109.5°
C2	N26	C14	126.5°	120.0°
C2	N26	H18	116.8°	120.0°
N26	C14	O27	123.2°	120.0°
N26	C14	C15	116.6°	120.0°
C14	N26	H18	116.7°	120.0°
O27	C14	C15	119.9°	120.0°
C14	C15	C16	137.8°	126.1°
C14	C15	S19	113.1°	126.1°
C15	C16	N17	117.1°	114.1°
C16	C15	S19	109.1°	107.8°
C15	C16	H13	121.5°	123.0°
C16	N17	C18	109.8°	117.3°
N17	C16	H13	121.4°	123.0°
C15	S19	C18	89.9°	90.4°
N17	C18	S19	114.1°	110.5°
N17	C18	C20	124.1°	124.7°
S19	C18	C20	121.8°	124.7°
C18	C20	C25	120.5°	120.2°
C18	C20	C21	120.9°	120.2°
CL1	C25	C20	119.8°	120.1°
CL1	C25	C24	118.7°	120.1°
C25	C20	C21	118.0°	119.7°
C20	C25	C24	121.6°	119.8°
C20	C21	C22	120.6°	119.9°
C20	C21	H14	119.7°	120.1°
C25	C24	C23	119.4°	120.1°
C25	C24	H17	120.3°	119.9°
C21	C22	C23	120.3°	120.2°
C22	C21	H14	119.7°	120.1°
C21	C22	H15	119.9°	119.9°
C24	C23	C22	120.1°	120.3°
C24	C23	H16	119.9°	119.8°
C23	C24	H17	120.3°	120.0°
C23	C22	H15	119.9°	119.9°
C22	C23	H16	120.0°	119.9°
H4	C7	H5	109.5°	109.4°
H4	C7	H6	109.5°	109.5°
H5	C7	H6	109.4°	109.5°
H9	C12	H10	109.5°	115.5°
H11	C13	H12	109.5°	115.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C12	C13	C11	H11	109.3°	107.5°
C12	C13	C11	H12	109.3°	107.5°
C13	C12	C11	H9	109.5°	107.6°
C13	C12	C11	H10	109.5°	107.6°
C12	C13	C11	N9	107.5°	107.5°
C12	C13	C11	H8	106.7°	107.5°
C13	C12	H9	H10	144.7°	145.8°
C12	C13	H11	H12	145.0°	145.7°
C13	C11	N9	H8	145.8°	145.6°
C13	C11	N9	C8	163.1°	136.2°
C13	C11	N9	H7	16.9°	43.8°
C11	C13	H11	H12	145.0°	145.7°
C12	C11	N9	H8	144.4°	145.7°
C12	C11	N9	C8	127.1°	155.1°
C12	C11	N9	H7	52.9°	24.9°
C11	C12	H9	H10	144.6°	145.6°
C11	N9	C8	H7	180.0°	180.0°
C11	N9	C8	O10	14.6°	0.0°
C11	N9	C8	C4	161.6°	180.0°
N9	C11	C12	H9	141.2°	0.1°
N9	C11	C12	H10	0.3°	145.0°
N9	C11	C13	H11	1.8°	145.0°
N9	C11	C13	H12	143.2°	0.0°
N9	C8	O10	C4	176.1°	180.0°
N9	C8	C4	C5	2.4°	0.1°
N9	C8	C4	C3	178.3°	180.0°
C8	N9	C11	H8	17.3°	9.4°
O10	C8	C4	C5	173.9°	179.9°
O10	C8	C4	C3	2.0°	0.0°
O10	C8	N9	H7	165.4°	180.0°
C8	C4	C5	C3	175.7°	179.9°
C8	C4	C5	C6	174.4°	179.8°
C8	C4	C3	C2	174.8°	180.0°
C8	C4	C3	H1	5.2°	0.1°
C8	C4	C5	H2	5.7°	0.0°
C4	C8	N9	H7	18.4°	0.0°
C4	C5	C6	H2	180.0°	179.8°
C4	C5	C6	C1	0.6°	0.5°
C5	C4	C3	C2	1.4°	0.1°
C5	C4	C3	H1	178.7°	180.0°
C4	C5	C6	H3	179.4°	180.0°
C6	C5	C4	C3	1.3°	0.3°
C5	C6	C1	H3	180.0°	179.5°
C5	C6	C1	C2	0.0°	0.5°
C5	C6	C1	C7	178.2°	179.8°
C4	C3	C2	H1	180.0°	179.9°
C4	C3	C2	C1	0.7°	0.0°
C4	C3	C2	N26	177.9°	180.0°
C3	C4	C5	H2	178.7°	179.9°
C6	C1	C2	C3	0.1°	0.2°
C6	C1	C2	C7	178.2°	179.8°
C6	C1	C2	N26	178.6°	179.8°
C1	C6	C5	H2	179.3°	179.7°
C6	C1	C7	H4	90.9°	90.2°
C6	C1	C7	H5	149.1°	29.7°
C6	C1	C7	H6	29.1°	149.8°
C3	C2	C1	N26	178.6°	180.0°
C3	C2	C1	C7	178.1°	180.0°
C3	C2	N26	C14	64.6°	34.7°
C3	C2	N26	H18	115.4°	145.2°
C1	C2	N26	C14	116.7°	145.3°
C1	C2	C3	H1	179.3°	180.0°
C2	C1	C6	H3	180.0°	180.0°
C2	C1	C7	H4	90.9°	90.0°
C2	C1	C7	H5	29.1°	150.1°
C2	C1	C7	H6	149.0°	30.0°
C1	C2	N26	H18	63.3°	34.8°
C7	C1	C2	N26	3.2°	0.0°
C7	C1	C6	H3	1.8°	0.2°
C1	C7	H4	H5	120.0°	120.0°
C1	C7	H4	H6	120.0°	120.0°
C1	C7	H5	H6	120.0°	120.0°
C2	N26	C14	H18	180.0°	180.0°
C2	N26	C14	O27	0.3°	4.5°
C2	N26	C14	C15	174.3°	175.5°
N26	C2	C3	H1	2.1°	0.0°
N26	C14	O27	C15	174.4°	180.0°
N26	C14	C15	C16	3.2°	179.8°
N26	C14	C15	S19	176.6°	0.0°
O27	C14	C15	C16	171.6°	0.3°
O27	C14	C15	S19	8.6°	180.0°
O27	C14	N26	H18	179.8°	175.5°
C14	C15	C16	S19	179.8°	179.8°
C14	C15	C16	N17	178.2°	180.0°
C14	C15	S19	C18	178.2°	179.9°
C14	C15	C16	H13	1.8°	0.0°
C15	C14	N26	H18	5.6°	4.5°
C15	C16	N17	H13	180.0°	180.0°
C15	C16	N17	C18	0.5°	0.0°
C16	C15	S19	C18	1.6°	0.3°
N17	C16	C15	S19	1.6°	0.2°
C16	N17	C18	S19	0.8°	0.2°
C16	N17	C18	C20	176.6°	180.0°
C15	S19	C18	N17	1.5°	0.3°
C15	S19	C18	C20	176.1°	179.9°
S19	C15	C16	H13	178.4°	179.8°
N17	C18	S19	C20	177.5°	179.8°
N17	C18	C20	C25	116.7°	0.1°
N17	C18	C20	C21	72.0°	179.7°
C18	N17	C16	H13	179.5°	180.0°
S19	C18	C20	C25	66.0°	179.7°
S19	C18	C20	C21	105.3°	0.6°
C18	C20	C25	CL1	11.9°	0.0°
C18	C20	C25	C21	171.5°	179.8°
C18	C20	C25	C24	168.9°	179.7°
C18	C20	C21	C22	169.4°	180.0°
C18	C20	C21	H14	10.6°	0.0°
CL1	C25	C20	C24	179.2°	179.8°
CL1	C25	C20	C21	176.6°	179.8°
CL1	C25	C24	C23	177.8°	179.7°
CL1	C25	C24	H17	2.2°	0.1°
C25	C20	C21	C22	2.1°	0.2°
C20	C25	C24	C23	1.4°	0.5°
C25	C20	C21	H14	177.9°	179.8°
C20	C25	C24	H17	178.6°	179.7°
C21	C20	C25	C24	2.6°	0.5°
C20	C21	C22	H14	180.0°	180.0°
C20	C21	C22	C23	0.4°	0.1°
C20	C21	C22	H15	179.6°	180.0°
C25	C24	C23	H17	180.0°	179.8°
C25	C24	C23	C22	0.4°	0.2°
C25	C24	C23	H16	179.6°	179.7°
C21	C22	C23	C24	0.9°	0.1°
C21	C22	C23	H15	180.0°	179.9°
C21	C22	C23	H16	179.1°	180.0°
C24	C23	C22	H16	180.0°	179.9°
C24	C23	C22	H15	179.1°	180.0°
C23	C22	C21	H14	179.6°	179.9°
C22	C23	C24	H17	179.6°	179.9°
H2	C5	C6	H3	0.7°	0.2°
H4	C7	H5	H6	120.0°	120.0°
H7	N9	C11	H8	162.7°	170.6°
H8	C11	C12	H9	3.1°	145.0°
H8	C11	C12	H10	144.1°	0.1°
H8	C11	C13	H11	144.0°	0.0°
H8	C11	C13	H12	2.7°	145.0°
H9	C12	C13	H11	141.1°	145.1°
H9	C12	C13	H12	0.2°	0.0°
H10	C12	C13	H11	0.1°	0.1°
H10	C12	C13	H12	141.2°	145.1°
H14	C21	C22	H15	0.4°	0.0°
H15	C22	C23	H16	0.9°	0.1°
H16	C23	C24	H17	0.4°	0.1°

Release date:	2013-06-12
Definition date:	2013-05-03
Last modified:	2013-06-07
Release status:	REL
Processing site:	RCSB
Derived from:	4KIP