CL3

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O32	C27	doub	1.21Å	1.23Å
N1	N2	sing	1.40Å	1.29Å	Aromatic
N1	C6	doub	1.32Å	1.39Å	Aromatic
N2	C3	sing	1.37Å	1.36Å	Aromatic
N2	C7	sing	1.36Å	1.36Å	Aromatic
C3	C4	sing	1.41Å	1.49Å	Aromatic
C3	N9	doub	1.32Å	1.33Å	Aromatic
C4	C5	doub	1.36Å	1.37Å	Aromatic
C4	H4	sing	1.08Å	1.10Å
C5	C6	sing	1.41Å	1.53Å	Aromatic
C5	H5	sing	1.08Å	1.10Å
C6	C10	sing	1.48Å	1.49Å	Aromatic
C7	N8	doub	1.32Å	1.36Å	Aromatic
C7	C11	sing	1.48Å	1.49Å	Aromatic
N8	N9	sing	1.29Å	1.25Å	Aromatic
C10	C17	doub	1.39Å	1.43Å	Aromatic
C10	C21	sing	1.39Å	1.43Å	Aromatic
C11	C12	doub	1.40Å	1.42Å	Aromatic
C11	C16	sing	1.40Å	1.43Å	Aromatic
C12	C13	sing	1.38Å	1.42Å	Aromatic
C12	H12	sing	1.08Å	1.10Å
C13	C14	doub	1.39Å	1.42Å	Aromatic
C13	N22	sing	1.40Å	1.37Å
C14	C15	sing	1.38Å	1.41Å	Aromatic
C14	H14	sing	1.08Å	1.10Å
C15	C16	doub	1.38Å	1.42Å	Aromatic
C15	H15	sing	1.08Å	1.10Å
C16	H16	sing	1.08Å	1.10Å
C17	C18	sing	1.38Å	1.42Å	Aromatic
C17	H17	sing	1.08Å	1.10Å
C18	C19	doub	1.38Å	1.41Å	Aromatic
C18	H18	sing	1.08Å	1.10Å
C19	C20	sing	1.38Å	1.41Å	Aromatic
C19	H19	sing	1.08Å	1.10Å
C20	C21	doub	1.38Å	1.41Å	Aromatic
C20	H20	sing	1.08Å	1.10Å
C21	H21	sing	1.08Å	1.10Å
N22	C23	sing	1.46Å	1.48Å
N22	C27	sing	1.35Å	1.37Å
C23	H231	sing	1.09Å	1.12Å
C23	H232	sing	1.09Å	1.12Å
C23	H233	sing	1.09Å	1.12Å
C27	C28	sing	1.51Å	1.54Å
C28	H281	sing	1.09Å	1.11Å
C28	H282	sing	1.09Å	1.12Å
C28	H283	sing	1.09Å	1.11Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O32	C27	N22	122.4°	120.0°
O32	C27	C28	118.6°	120.0°
N2	N1	C6	122.4°	120.5°
N1	N2	C3	125.3°	120.2°
N1	N2	C7	130.9°	133.9°
N1	C6	C5	116.4°	120.7°
N1	C6	C10	120.7°	119.6°
C3	N2	C7	103.9°	105.9°
N2	C3	C4	118.9°	119.3°
N2	C3	N9	110.1°	107.0°
N2	C7	N8	107.3°	107.3°
N2	C7	C11	129.8°	126.3°
C4	C3	N9	131.0°	133.6°
C3	C4	C5	117.3°	119.2°
C3	C4	H4	125.3°	120.4°
C3	N9	N8	108.3°	109.6°
C5	C4	H4	117.5°	120.5°
C4	C5	C6	119.8°	120.2°
C4	C5	H5	114.7°	119.9°
C6	C5	H5	125.5°	119.9°
C5	C6	C10	122.9°	119.6°
C6	C10	C17	120.2°	120.1°
C6	C10	C21	121.4°	120.1°
N8	C7	C11	122.8°	126.4°
C7	N8	N9	110.3°	110.2°
C7	C11	C12	118.7°	120.2°
C7	C11	C16	122.9°	120.1°
C17	C10	C21	118.4°	119.8°
C10	C17	C18	120.5°	119.9°
C10	C17	H17	120.0°	120.1°
C10	C21	C20	120.9°	119.9°
C10	C21	H21	120.2°	120.0°
C12	C11	C16	118.4°	119.8°
C11	C12	C13	121.4°	119.9°
C11	C12	H12	119.0°	120.1°
C11	C16	C15	120.7°	119.9°
C11	C16	H16	120.0°	120.0°
C13	C12	H12	119.6°	120.1°
C12	C13	C14	119.1°	119.9°
C12	C13	N22	119.2°	120.0°
C14	C13	N22	121.7°	120.0°
C13	C14	C15	120.4°	120.2°
C13	C14	H14	120.2°	119.9°
C13	N22	C23	118.6°	120.0°
C13	N22	C27	126.5°	120.0°
C15	C14	H14	119.4°	119.9°
C14	C15	C16	120.1°	120.2°
C14	C15	H15	119.6°	119.9°
C16	C15	H15	120.3°	119.9°
C15	C16	H16	119.4°	120.1°
C18	C17	H17	119.5°	120.0°
C17	C18	C19	119.9°	120.1°
C17	C18	H18	120.3°	119.9°
C19	C18	H18	119.7°	120.0°
C18	C19	C20	120.2°	120.3°
C18	C19	H19	119.9°	119.8°
C20	C19	H19	120.0°	119.9°
C19	C20	C21	120.1°	120.1°
C19	C20	H20	120.1°	120.0°
C21	C20	H20	119.9°	119.9°
C20	C21	H21	119.0°	120.1°
C23	N22	C27	114.9°	120.0°
N22	C23	H231	108.9°	109.5°
N22	C23	H232	118.6°	109.5°
N22	C23	H233	108.9°	109.5°
N22	C27	C28	119.0°	120.0°
H231	C23	H232	108.9°	109.4°
H231	C23	H233	101.1°	109.5°
H232	C23	H233	108.9°	109.4°
C27	C28	H281	109.0°	109.5°
C27	C28	H282	118.6°	109.5°
C27	C28	H283	109.0°	109.5°
H281	C28	H282	108.9°	109.5°
H281	C28	H283	101.1°	109.4°
H282	C28	H283	108.9°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O32	C27	N22	C13	84.4°	5.2°
O32	C27	N22	C23	94.3°	174.7°
O32	C27	N22	C28	179.9°	179.9°
O32	C27	C28	H281	54.7°	0.1°
O32	C27	C28	H282	180.0°	120.0°
O32	C27	C28	H283	54.7°	120.0°
N1	N2	C3	C7	179.5°	179.2°
N1	N2	C3	C4	0.4°	0.6°
N1	N2	C3	N9	180.0°	179.6°
N2	N1	C6	C5	0.6°	0.2°
N2	N1	C6	C10	179.5°	179.8°
N1	N2	C7	N8	179.9°	179.5°
N1	N2	C7	C11	0.6°	0.8°
C6	N1	N2	C3	0.7°	0.6°
C6	N1	N2	C7	180.0°	179.5°
N1	C6	C5	C4	0.3°	0.1°
N1	C6	C5	C10	180.0°	180.0°
N1	C6	C5	H5	179.7°	180.0°
N1	C6	C10	C17	27.2°	140.1°
N1	C6	C10	C21	153.0°	39.7°
N2	C3	C4	N9	179.5°	179.7°
N2	C3	C4	C5	0.1°	0.3°
N2	C3	C4	H4	179.9°	179.7°
C3	N2	C7	N8	0.5°	0.5°
C3	N2	C7	C11	180.0°	179.9°
N2	C3	N9	N8	0.3°	0.2°
C7	N2	C3	C4	179.9°	179.8°
C7	N2	C3	N9	0.5°	0.4°
N2	C7	N8	C11	179.5°	179.7°
N2	C7	N8	N9	0.4°	0.4°
N2	C7	C11	C12	33.8°	140.2°
N2	C7	C11	C16	146.1°	40.1°
C3	C4	C5	H4	180.0°	180.0°
C3	C4	C5	C6	0.1°	0.0°
C3	C4	C5	H5	179.9°	180.0°
C4	C3	N9	N8	179.8°	180.0°
N9	C3	C4	C5	179.6°	180.0°
N9	C3	C4	H4	0.4°	0.0°
C3	N9	N8	C7	0.0°	0.1°
C4	C5	C6	H5	180.0°	180.0°
C4	C5	C6	C10	179.7°	179.9°
H4	C4	C5	C6	179.9°	180.0°
H4	C4	C5	H5	0.1°	0.0°
C5	C6	C10	C17	152.7°	39.9°
C5	C6	C10	C21	27.1°	140.3°
H5	C5	C6	C10	0.3°	0.0°
C6	C10	C17	C21	179.8°	179.8°
C6	C10	C17	C18	179.4°	179.7°
C6	C10	C17	H17	0.5°	0.2°
C6	C10	C21	C20	179.3°	180.0°
C6	C10	C21	H21	0.8°	0.0°
N8	C7	C11	C12	146.9°	39.4°
N8	C7	C11	C16	33.2°	140.3°
C11	C7	N8	N9	179.9°	180.0°
C7	C11	C12	C16	179.9°	179.7°
C7	C11	C12	C13	179.6°	179.8°
C7	C11	C12	H12	0.4°	0.3°
C7	C11	C16	C15	179.8°	180.0°
C7	C11	C16	H16	0.2°	0.1°
C10	C17	C18	H17	180.0°	179.5°
C10	C17	C18	C19	0.2°	0.6°
C10	C17	C18	H18	179.9°	179.7°
C17	C10	C21	C20	0.5°	0.2°
C17	C10	C21	H21	179.5°	179.8°
C21	C10	C17	C18	0.3°	0.5°
C21	C10	C17	H17	179.7°	180.0°
C10	C21	C20	C19	0.2°	0.1°
C10	C21	C20	H21	180.0°	179.9°
C10	C21	C20	H20	179.8°	180.0°
C11	C12	C13	H12	180.0°	179.5°
C11	C12	C13	C14	0.3°	0.5°
C11	C12	C13	N22	179.7°	179.7°
C12	C11	C16	C15	0.1°	0.3°
C12	C11	C16	H16	179.9°	179.7°
C16	C11	C12	C13	0.3°	0.5°
C16	C11	C12	H12	179.6°	179.9°
C11	C16	C15	C14	0.2°	0.1°
C11	C16	C15	H16	180.0°	179.9°
C11	C16	C15	H15	179.8°	179.9°
C12	C13	C14	N22	180.0°	179.8°
C12	C13	C14	C15	0.0°	0.2°
C12	C13	C14	H14	180.0°	179.8°
C12	C13	N22	C23	97.3°	94.7°
C12	C13	N22	C27	84.1°	85.4°
H12	C12	C13	C14	179.7°	180.0°
H12	C12	C13	N22	0.3°	0.2°
C13	C14	C15	H14	180.0°	180.0°
C13	C14	C15	C16	0.3°	0.0°
C13	C14	C15	H15	179.7°	180.0°
C14	C13	N22	C23	82.8°	85.1°
C14	C13	N22	C27	95.9°	94.8°
N22	C13	C14	C15	180.0°	180.0°
N22	C13	C14	H14	0.0°	0.0°
C13	N22	C23	C27	178.8°	179.9°
C13	N22	C23	H231	54.7°	179.9°
C13	N22	C23	H232	180.0°	60.0°
C13	N22	C23	H233	54.7°	60.0°
C13	N22	C27	C28	95.7°	174.7°
C14	C15	C16	H15	180.0°	180.0°
C14	C15	C16	H16	179.8°	180.0°
H14	C14	C15	C16	179.7°	180.0°
H14	C14	C15	H15	0.3°	0.0°
H15	C15	C16	H16	0.2°	0.0°
C17	C18	C19	H18	180.0°	179.7°
C17	C18	C19	C20	0.5°	0.3°
C17	C18	C19	H19	179.5°	179.7°
H17	C17	C18	C19	179.8°	179.9°
H17	C17	C18	H18	0.2°	0.2°
C18	C19	C20	H19	180.0°	180.0°
C18	C19	C20	C21	0.3°	0.0°
C18	C19	C20	H20	179.6°	179.9°
H18	C18	C19	C20	179.5°	180.0°
H18	C18	C19	H19	0.5°	0.1°
C19	C20	C21	H20	180.0°	179.9°
C19	C20	C21	H21	179.8°	180.0°
H19	C19	C20	C21	179.7°	180.0°
H19	C19	C20	H20	0.3°	0.1°
H20	C20	C21	H21	0.2°	0.1°
N22	C23	H231	H232	130.7°	120.0°
N22	C23	H231	H233	114.6°	120.1°
N22	C23	H232	H233	125.3°	120.0°
C23	N22	C27	C28	85.6°	5.4°
C27	N22	C23	H231	124.1°	0.2°
C27	N22	C23	H232	1.1°	120.1°
C27	N22	C23	H233	126.4°	119.9°
N22	C27	C28	H281	125.4°	180.0°
N22	C27	C28	H282	0.1°	59.9°
N22	C27	C28	H283	125.2°	60.1°
H231	C23	H232	H233	109.5°	120.0°
C27	C28	H281	H282	130.7°	120.1°
C27	C28	H281	H283	114.7°	120.0°
C27	C28	H282	H283	125.3°	120.0°
H281	C28	H282	H283	109.4°	119.9°

Definition date:	2004-12-06
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	1Y2G