0R9

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.53Å	1.51Å
C2	N3	sing	1.46Å	1.44Å
N3	C4	sing	1.35Å	1.37Å
O5	C4	doub	1.22Å	1.22Å
C4	C6	sing	1.47Å	1.44Å
C6	N14	sing	1.38Å	1.37Å	Aromatic
C6	C7	doub	1.36Å	1.38Å	Aromatic
N14	C13	sing	1.37Å	1.37Å	Aromatic
C7	C8	sing	1.41Å	1.42Å	Aromatic
C13	N12	doub	1.33Å	1.33Å	Aromatic
C13	C8	sing	1.41Å	1.38Å	Aromatic
N12	C11	sing	1.31Å	1.34Å	Aromatic
C8	C9	doub	1.41Å	1.39Å	Aromatic
C25	N24	sing	1.36Å	1.37Å	Aromatic
C25	C26	doub	1.35Å	1.37Å	Aromatic
C11	C10	doub	1.39Å	1.38Å	Aromatic
C9	N24	sing	1.39Å	1.39Å
C9	C10	sing	1.40Å	1.39Å	Aromatic
N24	N28	sing	1.40Å	1.34Å	Aromatic
C10	C15	sing	1.48Å	1.45Å
C26	C27	sing	1.40Å	1.41Å	Aromatic
C20	C15	doub	1.39Å	1.38Å	Aromatic
C20	N19	sing	1.32Å	1.34Å	Aromatic
C15	C16	sing	1.40Å	1.39Å	Aromatic
N28	C27	doub	1.31Å	1.33Å	Aromatic
C27	C29	sing	1.51Å	1.47Å
N19	C18	doub	1.32Å	1.33Å	Aromatic
C16	C17	doub	1.40Å	1.38Å	Aromatic
C18	C17	sing	1.40Å	1.38Å	Aromatic
F30	C29	sing	1.40Å	1.36Å
C29	F31	sing	1.40Å	1.36Å
C29	F32	sing	1.40Å	1.36Å
C17	C21	sing	1.48Å	1.48Å
C21	O22	doub	1.21Å	1.26Å
C21	O23	sing	1.35Å	1.26Å
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C1	H3	sing	1.09Å	1.10Å
C2	H4	sing	1.09Å	1.10Å
C2	H5	sing	1.09Å	1.10Å
N3	H6	sing	0.97Å	1.00Å
C7	H7	sing	1.08Å	1.08Å
C11	H8	sing	1.08Å	1.08Å
N14	H9	sing	0.97Å	1.00Å
C16	H10	sing	1.08Å	1.08Å
C18	H11	sing	1.08Å	1.08Å
C20	H12	sing	1.08Å	1.08Å
O23	H13	sing	0.97Å	0.95Å
C25	H14	sing	1.08Å	1.08Å
C26	H15	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C2	N3	111.3°	109.5°
C2	C1	H1	109.5°	109.4°
C2	C1	H2	109.4°	109.4°
C2	C1	H3	109.4°	109.5°
C1	C2	H4	109.0°	109.4°
C1	C2	H5	109.0°	109.5°
C2	N3	C4	119.2°	120.0°
N3	C2	H4	109.0°	109.4°
N3	C2	H5	109.0°	109.5°
C2	N3	H6	120.4°	120.0°
N3	C4	O5	122.9°	120.0°
N3	C4	C6	114.8°	120.0°
C4	N3	H6	120.4°	120.0°
O5	C4	C6	122.3°	120.0°
C4	C6	N14	126.0°	125.5°
C4	C6	C7	127.8°	125.5°
N14	C6	C7	106.2°	109.1°
C6	N14	C13	110.3°	108.9°
C6	N14	H9	124.9°	125.6°
C6	C7	C8	109.2°	107.6°
C6	C7	H7	125.4°	126.2°
N14	C13	N12	125.3°	132.7°
N14	C13	C8	108.5°	107.2°
C13	N14	H9	124.9°	125.5°
C7	C8	C13	105.8°	107.2°
C7	C8	C9	136.4°	133.5°
C8	C7	H7	125.4°	126.2°
N12	C13	C8	126.2°	120.1°
C13	N12	C11	113.0°	122.1°
C13	C8	C9	117.8°	119.3°
N12	C11	C10	127.6°	121.5°
N12	C11	H8	116.2°	119.2°
C8	C9	N24	120.0°	121.1°
C8	C9	C10	118.7°	117.8°
N24	C25	C26	105.6°	107.6°
C25	N24	C9	126.3°	126.1°
C25	N24	N28	113.8°	107.8°
N24	C25	H14	127.2°	126.2°
C25	C26	C27	104.8°	108.0°
C26	C25	H14	127.2°	126.2°
C25	C26	H15	127.6°	126.0°
C11	C10	C9	116.6°	119.1°
C11	C10	C15	118.3°	120.4°
C10	C11	H8	116.2°	119.3°
N24	C9	C10	121.3°	121.1°
C9	N24	N28	119.9°	126.1°
C9	C10	C15	125.1°	120.4°
N24	N28	C27	103.7°	108.3°
C10	C15	C20	120.1°	120.5°
C10	C15	C16	122.9°	120.4°
C26	C27	N28	112.1°	108.4°
C26	C27	C29	128.3°	125.8°
C27	C26	H15	127.6°	126.0°
C15	C20	N19	125.8°	120.9°
C20	C15	C16	116.9°	119.1°
C15	C20	H12	117.1°	119.6°
C20	N19	C18	114.9°	122.0°
N19	C20	H12	117.1°	119.5°
C15	C16	C17	119.5°	118.1°
C15	C16	H10	120.3°	120.9°
N28	C27	C29	119.6°	125.8°
C27	C29	F30	111.1°	109.5°
C27	C29	F31	112.3°	109.5°
C27	C29	F32	111.4°	109.4°
N19	C18	C17	125.1°	120.8°
N19	C18	H11	117.5°	119.5°
C16	C17	C18	117.8°	119.0°
C16	C17	C21	123.6°	120.5°
C17	C16	H10	120.2°	120.9°
C18	C17	C21	118.6°	120.5°
C17	C18	H11	117.4°	119.6°
F30	C29	F31	107.7°	109.5°
F30	C29	F32	107.6°	109.5°
F31	C29	F32	106.5°	109.5°
C17	C21	O22	118.4°	120.0°
C17	C21	O23	116.0°	120.0°
O22	C21	O23	125.5°	120.0°
C21	O23	H13	109.5°	117.0°
H1	C1	H2	109.5°	109.5°
H1	C1	H3	109.5°	109.5°
H2	C1	H3	109.5°	109.5°
H4	C2	H5	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C2	N3	H4	120.3°	120.0°
C1	C2	N3	H5	120.3°	120.1°
C1	C2	N3	C4	140.5°	180.0°
C2	C1	H1	H2	120.0°	119.9°
C2	C1	H1	H3	120.0°	120.0°
C2	C1	H2	H3	120.0°	120.0°
C1	C2	H4	H5	119.2°	120.0°
C1	C2	N3	H6	39.5°	0.0°
C2	N3	C4	H6	180.0°	179.9°
C2	N3	C4	O5	4.8°	0.1°
C2	N3	C4	C6	174.5°	180.0°
N3	C2	C1	H1	180.0°	60.0°
N3	C2	C1	H2	60.0°	60.0°
N3	C2	C1	H3	60.0°	180.0°
N3	C2	H4	H5	119.2°	120.0°
N3	C4	O5	C6	179.2°	179.9°
N3	C4	C6	N14	7.5°	0.1°
N3	C4	C6	C7	173.2°	179.8°
C4	N3	C2	H4	99.2°	60.1°
C4	N3	C2	H5	20.2°	59.9°
O5	C4	C6	N14	171.7°	180.0°
O5	C4	C6	C7	7.5°	0.3°
O5	C4	N3	H6	175.3°	180.0°
C4	C6	N14	C7	179.4°	179.7°
C4	C6	N14	C13	179.5°	179.8°
C4	C6	C7	C8	179.5°	180.0°
C6	C4	N3	H6	5.5°	0.1°
C4	C6	C7	H7	0.5°	0.0°
C4	C6	N14	H9	0.5°	0.0°
C6	N14	C13	H9	180.0°	179.8°
N14	C6	C7	C8	0.1°	0.3°
C6	N14	C13	N12	179.9°	179.9°
C6	N14	C13	C8	0.1°	0.4°
N14	C6	C7	H7	179.9°	179.8°
C7	C6	N14	C13	0.1°	0.4°
C6	C7	C8	H7	180.0°	180.0°
C6	C7	C8	C13	0.0°	0.0°
C6	C7	C8	C9	179.7°	179.9°
C7	C6	N14	H9	179.8°	179.7°
N14	C13	C8	C7	0.1°	0.2°
N14	C13	N12	C8	179.9°	179.6°
N14	C13	N12	C11	179.9°	179.6°
N14	C13	C8	C9	179.9°	179.7°
C7	C8	C13	N12	180.0°	180.0°
C7	C8	C13	C9	179.8°	179.9°
C7	C8	C9	N24	1.0°	0.1°
C7	C8	C9	C10	180.0°	180.0°
N12	C13	C8	C9	0.2°	0.0°
C13	N12	C11	C10	0.2°	0.1°
C13	N12	C11	H8	179.8°	180.0°
N12	C13	N14	H9	0.1°	0.1°
C8	C13	N12	C11	0.1°	0.0°
C13	C8	C9	N24	179.3°	180.0°
C13	C8	C9	C10	0.3°	0.1°
C13	C8	C7	H7	180.0°	180.0°
C8	C13	N14	H9	179.9°	179.8°
N12	C11	C10	H8	180.0°	179.9°
N12	C11	C10	C9	0.3°	0.1°
N12	C11	C10	C15	178.8°	179.9°
C8	C9	N24	C25	57.2°	47.4°
C8	C9	C10	C11	0.4°	0.1°
C8	C9	N24	C10	178.9°	179.9°
C8	C9	N24	N28	125.8°	132.2°
C8	C9	C10	C15	178.7°	180.0°
C9	C8	C7	H7	0.3°	0.1°
N24	C25	C26	H14	180.0°	179.9°
C25	N24	C9	N28	177.0°	179.6°
C25	N24	C9	C10	123.9°	132.5°
N24	C25	C26	C27	0.2°	0.0°
C25	N24	N28	C27	0.2°	0.4°
N24	C25	C26	H15	179.8°	179.9°
C26	C25	N24	C9	176.9°	179.9°
C26	C25	N24	N28	0.2°	0.3°
C25	C26	C27	H15	180.0°	180.0°
C25	C26	C27	N28	0.0°	0.2°
C25	C26	C27	C29	179.9°	180.0°
C11	C10	C9	N24	179.3°	180.0°
C11	C10	C9	C15	178.4°	180.0°
C11	C10	C15	C20	133.5°	123.9°
C11	C10	C15	C16	44.5°	55.8°
N24	C9	C10	C15	2.4°	0.0°
C9	N24	N28	C27	177.1°	179.9°
C9	N24	C25	H14	3.1°	0.2°
C10	C9	N24	N28	53.1°	47.9°
C9	C10	C15	C20	44.9°	56.1°
C9	C10	C15	C16	137.2°	124.1°
C9	C10	C11	H8	179.7°	180.0°
N24	N28	C27	C26	0.1°	0.4°
N24	N28	C27	C29	179.8°	179.8°
N28	N24	C25	H14	179.7°	179.8°
C10	C15	C20	C16	178.1°	179.7°
C10	C15	C20	N19	178.9°	179.7°
C10	C15	C16	C17	178.3°	180.0°
C15	C10	C11	H8	1.2°	0.0°
C10	C15	C16	H10	1.7°	0.0°
C10	C15	C20	H12	1.1°	0.0°
C26	C27	N28	C29	179.9°	179.7°
C26	C27	C29	F30	2.9°	30.0°
C26	C27	C29	F31	117.8°	90.0°
C26	C27	C29	F32	122.9°	150.0°
C27	C26	C25	H14	179.8°	179.9°
C15	C20	N19	H12	180.0°	179.8°
C15	C20	N19	C18	0.8°	0.6°
C20	C15	C16	C17	0.3°	0.2°
C20	C15	C16	H10	179.7°	179.8°
N19	C20	C15	C16	0.9°	0.5°
C20	N19	C18	C17	0.4°	0.3°
C20	N19	C18	H11	179.6°	179.7°
C15	C16	C17	H10	180.0°	180.0°
C15	C16	C17	C18	0.1°	0.0°
C15	C16	C17	C21	179.9°	180.0°
C16	C15	C20	H12	179.1°	179.7°
N28	C27	C29	F30	177.0°	150.3°
N28	C27	C29	F31	62.3°	89.7°
N28	C27	C29	F32	57.0°	30.3°
N28	C27	C26	H15	179.9°	179.8°
C27	C29	F30	F31	123.4°	120.0°
C27	C29	F30	F32	122.2°	120.0°
C27	C29	F31	F32	122.1°	119.9°
C29	C27	C26	H15	0.1°	0.0°
N19	C18	C17	C16	0.1°	0.0°
N19	C18	C17	H11	180.0°	180.0°
N19	C18	C17	C21	179.9°	179.9°
C18	N19	C20	H12	179.1°	179.7°
C16	C17	C18	C21	180.0°	180.0°
C16	C17	C21	O22	6.3°	0.0°
C16	C17	C21	O23	174.5°	180.0°
C16	C17	C18	H11	179.9°	180.0°
C18	C17	C21	O22	173.7°	180.0°
C18	C17	C21	O23	5.6°	0.0°
C18	C17	C16	H10	179.9°	180.0°
F30	C29	F31	F32	115.2°	120.0°
C17	C21	O22	O23	179.2°	180.0°
C21	C17	C16	H10	0.1°	0.0°
C21	C17	C18	H11	0.1°	0.0°
C17	C21	O23	H13	179.2°	180.0°
O22	C21	O23	H13	0.0°	0.0°
H1	C1	H2	H3	120.0°	120.1°
H1	C1	C2	H4	59.8°	60.0°
H1	C1	C2	H5	59.7°	180.0°
H2	C1	C2	H4	60.3°	180.0°
H2	C1	C2	H5	179.8°	60.0°
H3	C1	C2	H4	179.7°	60.0°
H3	C1	C2	H5	60.3°	60.0°
H4	C2	N3	H6	80.8°	120.0°
H5	C2	N3	H6	159.7°	120.0°
H14	C25	C26	H15	0.2°	0.1°

Definition date:	2012-04-27
Last modified:	2012-07-27
Release status:	REL
Processing site:	RCSB
Derived from:	4EMV