0YD

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C12	sing	1.51Å	1.53Å
C1	C2	sing	1.53Å	1.52Å
C12	O2	doub	1.21Å	1.19Å
C2	C3	sing	1.51Å	1.54Å
C4	C3	doub	1.35Å	1.51Å	Aromatic
C4	C5	sing	1.42Å	1.42Å	Aromatic
C3	O12	sing	1.34Å	1.36Å	Aromatic
C11	C10	doub	1.38Å	1.45Å	Aromatic
C11	C6	sing	1.39Å	1.40Å	Aromatic
C10	C9	sing	1.39Å	1.45Å	Aromatic
C5	C6	sing	1.48Å	1.51Å
C5	N12	doub	1.31Å	1.41Å	Aromatic
O12	N12	sing	1.21Å	1.47Å	Aromatic
C6	C7	doub	1.40Å	1.50Å	Aromatic
C23	C22	doub	1.38Å	1.43Å	Aromatic
C23	C18	sing	1.39Å	1.36Å	Aromatic
C9	C18	sing	1.48Å	1.53Å
C9	C8	doub	1.39Å	1.42Å	Aromatic
C22	C21	sing	1.38Å	1.44Å	Aromatic
C18	C19	doub	1.39Å	1.49Å	Aromatic
C7	C8	sing	1.38Å	1.41Å	Aromatic
C21	C20	doub	1.38Å	1.42Å	Aromatic
C19	C20	sing	1.38Å	1.37Å	Aromatic
C20	CL1	sing	1.74Å	1.79Å
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C2	H4	sing	1.09Å	1.10Å
C2	H5	sing	1.09Å	1.10Å
C4	H7	sing	1.08Å	1.08Å
C7	H8	sing	1.08Å	1.08Å
C8	H9	sing	1.08Å	1.08Å
C10	H12	sing	1.08Å	1.08Å
C11	H13	sing	1.08Å	1.08Å
C19	H19	sing	1.08Å	1.08Å
C21	H20	sing	1.08Å	1.08Å
C22	H21	sing	1.08Å	1.08Å
C23	H22	sing	1.08Å	1.08Å
C12	OXT	sing	1.34Å	27.74Å
OXT	HXT	sing	0.97Å	0.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C12	C1	C2	110.5°	109.5°
C1	C12	O2	120.1°	120.0°
C12	C1	H1	109.2°	109.5°
C12	C1	H2	109.2°	109.5°
C1	C12	OXT	24.1°	120.0°
C1	C2	C3	118.1°	109.5°
C2	C1	H1	109.2°	109.5°
C2	C1	H2	109.2°	109.4°
C1	C2	H4	107.2°	109.4°
C1	C2	H5	107.2°	109.5°
O2	C12	OXT	100.4°	120.0°
C2	C3	C4	129.0°	126.7°
C2	C3	O12	122.3°	126.7°
C3	C2	H4	107.3°	109.5°
C3	C2	H5	107.3°	109.5°
C3	C4	C5	104.9°	104.0°
C4	C3	O12	108.6°	106.6°
C3	C4	H7	127.6°	128.0°
C4	C5	C6	129.3°	126.9°
C4	C5	N12	110.5°	106.1°
C5	C4	H7	127.6°	128.1°
C3	O12	N12	109.2°	111.9°
C10	C11	C6	117.2°	120.0°
C11	C10	C9	119.9°	120.0°
C11	C10	H12	120.0°	120.0°
C10	C11	H13	121.4°	120.0°
C11	C6	C5	120.8°	120.0°
C11	C6	C7	123.2°	120.0°
C6	C11	H13	121.4°	120.0°
C10	C9	C18	119.0°	120.0°
C10	C9	C8	122.3°	120.0°
C9	C10	H12	120.0°	120.0°
C6	C5	N12	120.2°	127.0°
C5	C6	C7	115.9°	120.0°
C5	N12	O12	106.7°	111.4°
C6	C7	C8	118.4°	120.0°
C6	C7	H8	120.8°	120.0°
C22	C23	C18	119.1°	119.9°
C23	C22	C21	120.3°	120.1°
C23	C22	H21	119.8°	120.0°
C22	C23	H22	120.5°	120.1°
C23	C18	C9	121.6°	120.1°
C23	C18	C19	120.5°	119.7°
C18	C23	H22	120.5°	120.0°
C18	C9	C8	118.4°	120.0°
C9	C18	C19	116.9°	120.1°
C9	C8	C7	118.9°	120.0°
C9	C8	H9	120.5°	120.0°
C22	C21	C20	120.0°	120.2°
C22	C21	H20	120.0°	119.9°
C21	C22	H21	119.9°	119.9°
C18	C19	C20	120.1°	119.9°
C18	C19	H19	120.0°	120.1°
C8	C7	H8	120.8°	120.0°
C7	C8	H9	120.5°	120.0°
C21	C20	C19	119.6°	120.1°
C21	C20	CL1	122.0°	119.9°
C20	C21	H20	120.0°	119.9°
C19	C20	CL1	118.4°	120.0°
C20	C19	H19	120.0°	120.1°
H1	C1	H2	109.5°	109.5°
H4	C2	H5	109.5°	109.5°
C12	OXT	HXT	90.0°	117.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C12	C1	C2	H1	120.1°	120.0°
C12	C1	C2	H2	120.2°	120.0°
C1	C12	O2	OXT	14.9°	180.0°
C12	C1	C2	C3	107.3°	180.0°
C12	C1	H1	H2	119.5°	120.0°
C12	C1	C2	H4	131.5°	60.0°
C12	C1	C2	H5	14.0°	60.0°
C1	C12	OXT	HXT	90.0°	180.0°
C2	C1	C12	O2	47.7°	0.0°
C1	C2	C3	H4	121.2°	119.9°
C1	C2	C3	H5	121.2°	120.0°
C1	C2	C3	C4	10.5°	90.2°
C1	C2	C3	O12	172.3°	90.1°
C2	C1	H1	H2	119.5°	120.0°
C1	C2	H4	H5	116.1°	120.0°
C2	C1	C12	OXT	9.4°	180.0°
O2	C12	C1	H1	167.8°	120.0°
O2	C12	C1	H2	72.5°	119.9°
O2	C12	OXT	HXT	90.0°	0.0°
C2	C3	C4	O12	177.5°	179.8°
C2	C3	C4	C5	176.6°	180.0°
C2	C3	O12	N12	176.9°	179.8°
C3	C2	C1	H1	12.8°	60.0°
C3	C2	C1	H2	132.6°	60.0°
C3	C2	H4	H5	116.1°	120.0°
C2	C3	C4	H7	3.4°	0.0°
C3	C4	C5	H7	180.0°	180.0°
C3	C4	C5	C6	178.3°	179.9°
C3	C4	C5	N12	0.6°	0.0°
C4	C3	O12	N12	0.8°	0.5°
C4	C3	C2	H4	110.7°	29.7°
C4	C3	C2	H5	131.7°	149.7°
C5	C4	C3	O12	0.9°	0.2°
C4	C5	C6	C11	17.0°	0.3°
C4	C5	C6	N12	178.8°	180.0°
C4	C5	N12	O12	0.2°	0.3°
C4	C5	C6	C7	165.9°	180.0°
C3	O12	N12	C5	0.4°	0.5°
O12	C3	C2	H4	66.5°	150.0°
O12	C3	C2	H5	51.1°	30.0°
O12	C3	C4	H7	179.1°	179.7°
C10	C11	C6	H13	180.0°	179.4°
C11	C10	C9	H12	180.0°	179.7°
C10	C11	C6	C5	179.3°	179.7°
C10	C11	C6	C7	2.5°	0.6°
C11	C10	C9	C18	176.0°	179.7°
C11	C10	C9	C8	1.5°	0.3°
C6	C11	C10	C9	2.0°	0.6°
C11	C6	C5	C7	177.1°	179.7°
C11	C6	C5	N12	161.8°	179.7°
C11	C6	C7	C8	2.4°	0.3°
C11	C6	C7	H8	177.7°	179.7°
C6	C11	C10	H12	178.0°	179.7°
C10	C9	C18	C23	26.0°	179.7°
C10	C9	C18	C8	174.7°	180.0°
C10	C9	C18	C19	142.4°	0.0°
C10	C9	C8	C7	1.4°	0.0°
C10	C9	C8	H9	178.6°	179.9°
C9	C10	C11	H13	178.0°	180.0°
C6	C5	N12	O12	178.8°	179.6°
C5	C6	C7	C8	179.4°	179.9°
C6	C5	C4	H7	1.7°	0.0°
C5	C6	C7	H8	0.7°	0.0°
C5	C6	C11	H13	0.7°	0.3°
N12	C5	C6	C7	15.3°	0.0°
N12	C5	C4	H7	179.4°	180.0°
C6	C7	C8	C9	1.7°	0.0°
C6	C7	C8	H8	180.0°	180.0°
C6	C7	C8	H9	178.3°	179.9°
C7	C6	C11	H13	177.5°	180.0°
C22	C23	C18	H22	180.0°	179.5°
C22	C23	C18	C9	175.5°	179.8°
C23	C22	C21	H21	180.0°	179.7°
C22	C23	C18	C19	7.5°	0.6°
C23	C22	C21	C20	0.7°	0.3°
C23	C22	C21	H20	179.3°	179.8°
C23	C18	C9	C19	168.5°	179.7°
C23	C18	C9	C8	159.3°	0.3°
C18	C23	C22	C21	3.4°	0.5°
C23	C18	C19	C20	7.8°	0.3°
C23	C18	C19	H19	172.2°	179.7°
C18	C23	C22	H21	176.6°	179.7°
C18	C9	C8	C7	175.9°	179.9°
C9	C18	C19	C20	176.4°	180.0°
C18	C9	C8	H9	4.1°	0.0°
C18	C9	C10	H12	4.0°	0.1°
C9	C18	C19	H19	3.6°	0.1°
C9	C18	C23	H22	4.4°	0.3°
C8	C9	C18	C19	32.2°	180.0°
C9	C8	C7	H9	180.0°	179.9°
C9	C8	C7	H8	178.3°	180.0°
C8	C9	C10	H12	178.5°	180.0°
C22	C21	C20	H20	180.0°	179.9°
C22	C21	C20	C19	0.5°	0.0°
C22	C21	C20	CL1	178.5°	179.9°
C21	C22	C23	H22	176.6°	180.0°
C18	C19	C20	C21	3.5°	0.0°
C18	C19	C20	H19	180.0°	180.0°
C18	C19	C20	CL1	177.5°	179.9°
C19	C18	C23	H22	172.5°	179.9°
C21	C20	C19	CL1	179.0°	179.9°
C21	C20	C19	H19	176.5°	180.0°
C20	C21	C22	H21	179.3°	180.0°
C19	C20	C21	H20	179.5°	179.9°
CL1	C20	C19	H19	2.5°	0.0°
CL1	C20	C21	H20	1.5°	0.0°
H1	C1	C2	H4	108.4°	60.0°
H1	C1	C2	H5	134.1°	180.0°
H1	C1	C12	OXT	129.5°	60.0°
H2	C1	C2	H4	11.3°	180.0°
H2	C1	C2	H5	106.2°	60.0°
H2	C1	C12	OXT	110.8°	60.0°
H8	C7	C8	H9	1.7°	0.1°
H12	C10	C11	H13	2.0°	0.3°
H20	C21	C22	H21	0.7°	0.1°
H21	C22	C23	H22	3.5°	0.2°

Definition date:	2012-09-13
Last modified:	2012-09-13
Release status:	REL
Processing site:	RCSB
Derived from:	3LIL