REQ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O3	C3	trip	0.00Å	1.15Å
O1	C1	trip	0.00Å	1.11Å
C3	RE	sing	0.00Å	1.90Å
C1	RE	sing	0.00Å	1.92Å
O2	C2	trip	0.00Å	1.13Å
C2	RE	sing	0.00Å	1.91Å
C7	C8	doub	0.00Å	1.39Å	Aromatic
C7	N1	sing	0.00Å	1.35Å	Aromatic
RE	N1	sing	0.00Å	2.16Å
RE	N2	sing	0.00Å	2.19Å
C8	C9	sing	0.00Å	1.39Å	Aromatic
N1	C11	doub	0.00Å	1.34Å	Aromatic
C9	C19	sing	0.00Å	1.50Å
C9	C10	doub	0.00Å	1.39Å	Aromatic
C11	C10	sing	0.00Å	1.39Å	Aromatic
C11	C12	sing	0.00Å	1.40Å	Aromatic
N2	C16	doub	0.00Å	1.33Å	Aromatic
N2	C12	sing	0.00Å	1.33Å	Aromatic
C10	C17	sing	0.00Å	1.40Å	Aromatic
C16	C15	sing	0.00Å	1.39Å	Aromatic
C12	C13	doub	0.00Å	1.39Å	Aromatic
C15	C14	doub	0.00Å	1.39Å	Aromatic
C17	C18	doub	0.00Å	1.40Å	Aromatic
C13	C18	sing	0.00Å	1.40Å	Aromatic
C13	C14	sing	0.00Å	1.40Å	Aromatic
C14	C20	sing	0.00Å	1.51Å
C7	H10	sing	0.00Å	1.08Å
C8	H11	sing	0.00Å	1.08Å
C15	H12	sing	0.00Å	1.08Å
C16	H13	sing	0.00Å	1.08Å
C17	H14	sing	0.00Å	1.08Å
C18	H15	sing	0.00Å	1.08Å
C19	H16	sing	0.00Å	1.10Å
C19	H17	sing	0.00Å	1.10Å
C19	H18	sing	0.00Å	1.10Å
C20	H19	sing	0.00Å	1.10Å
C20	H20	sing	0.00Å	1.10Å
C20	H21	sing	0.00Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O3	C3	RE	175.0°	90.0°
O1	C1	RE	176.8°	90.0°
C3	RE	C1	91.5°	90.0°
C3	RE	C2	91.0°	90.0°
C3	RE	N1	94.3°	90.0°
C3	RE	N2	168.7°	90.0°
C1	RE	C2	87.5°	90.0°
C1	RE	N1	93.1°	90.0°
C1	RE	N2	94.7°	90.0°
O2	C2	RE	177.0°	90.0°
C2	RE	N1	174.6°	90.0°
C2	RE	N2	98.7°	90.0°
C8	C7	N1	119.3°	90.0°
C7	C8	C9	119.3°	90.0°
C8	C7	H10	120.4°	90.0°
C7	C8	H11	120.3°	90.0°
C7	N1	RE	124.9°	90.0°
C7	N1	C11	122.5°	90.0°
N1	C7	H10	120.4°	90.0°
N1	RE	N2	75.9°	90.0°
RE	N1	C11	112.6°	90.0°
RE	N2	C16	124.4°	90.0°
RE	N2	C12	114.5°	90.0°
C8	C9	C19	121.0°	90.0°
C8	C9	C10	120.1°	90.0°
C9	C8	H11	120.4°	90.0°
N1	C11	C10	120.4°	90.0°
N1	C11	C12	120.5°	90.0°
C19	C9	C10	118.9°	90.0°
C9	C19	H16	109.5°	90.0°
C9	C19	H17	109.5°	90.0°
C9	C19	H18	109.5°	90.0°
C9	C10	C11	118.4°	90.0°
C9	C10	C17	122.0°	90.0°
C10	C11	C12	119.0°	90.0°
C11	C10	C17	119.7°	90.0°
C11	C12	N2	116.4°	90.0°
C11	C12	C13	121.8°	90.0°
C16	N2	C12	121.0°	90.0°
N2	C16	C15	119.7°	90.0°
N2	C16	H13	120.1°	90.0°
N2	C12	C13	121.8°	90.0°
C10	C17	C18	120.8°	90.0°
C10	C17	H14	119.6°	90.0°
C16	C15	C14	121.1°	90.0°
C16	C15	H12	119.5°	90.0°
C15	C16	H13	120.1°	90.0°
C12	C13	C18	118.9°	90.0°
C12	C13	C14	118.9°	90.0°
C15	C14	C13	117.4°	90.0°
C15	C14	C20	119.2°	90.0°
C14	C15	H12	119.5°	90.0°
C17	C18	C13	119.8°	90.0°
C18	C17	H14	119.6°	90.0°
C17	C18	H15	120.1°	90.0°
C18	C13	C14	122.1°	90.0°
C13	C18	H15	120.1°	90.0°
C13	C14	C20	123.4°	90.0°
C14	C20	H19	109.5°	90.0°
C14	C20	H20	109.5°	90.0°
C14	C20	H21	109.5°	90.0°
H16	C19	H17	109.5°	90.0°
H16	C19	H18	109.5°	90.0°
H17	C19	H18	109.5°	90.0°
H19	C20	H20	109.5°	90.0°
H19	C20	H21	109.5°	90.0°
H20	C20	H21	109.5°	90.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O3	C3	RE	C1	149.9°	90.0°
O3	C3	RE	C2	62.4°	90.0°
O3	C3	RE	N1	116.9°	90.0°
O3	C3	RE	N2	86.5°	90.0°
O1	C1	RE	C3	48.8°	90.0°
O1	C1	RE	C2	42.1°	90.0°
O1	C1	RE	N1	143.3°	90.0°
O1	C1	RE	N2	140.6°	90.0°
C3	RE	C1	C2	90.9°	90.0°
C3	RE	C1	N1	94.4°	90.0°
C3	RE	C1	N2	170.6°	90.0°
C3	RE	C2	O2	171.5°	90.0°
C3	RE	C2	N1	172.5°	90.0°
C3	RE	C2	N2	174.1°	90.0°
C3	RE	N1	C7	6.2°	90.0°
C3	RE	N1	N2	174.1°	90.0°
C3	RE	N1	C11	172.1°	90.0°
C3	RE	N2	C16	148.3°	90.0°
C3	RE	N2	C12	30.1°	90.0°
C1	RE	C2	O2	97.0°	90.0°
C1	RE	C2	N1	96.0°	90.0°
C1	RE	C2	N2	94.4°	90.0°
C1	RE	N1	C7	85.6°	90.0°
C1	RE	N1	N2	94.1°	90.0°
C1	RE	N1	C11	96.1°	90.0°
C1	RE	N2	C16	88.4°	90.0°
C1	RE	N2	C12	93.2°	90.0°
O2	C2	RE	N1	1.0°	90.0°
O2	C2	RE	N2	2.6°	90.0°
C2	RE	N1	C7	178.6°	90.0°
C2	RE	N1	N2	1.7°	90.0°
C2	RE	N1	C11	0.3°	90.0°
C2	RE	N2	C16	0.2°	90.0°
C2	RE	N2	C12	178.6°	90.0°
C8	C7	N1	H10	180.0°	90.0°
C8	C7	N1	RE	179.1°	90.0°
C7	C8	C9	H11	180.0°	90.0°
C8	C7	N1	C11	1.0°	90.0°
C7	C8	C9	C19	179.8°	90.0°
C7	C8	C9	C10	0.2°	90.0°
C7	N1	RE	C11	178.3°	90.0°
C7	N1	RE	N2	179.7°	90.0°
N1	C7	C8	C9	0.2°	90.0°
C7	N1	C11	C10	2.0°	90.0°
C7	N1	C11	C12	179.0°	90.0°
N1	C7	C8	H11	179.8°	90.0°
RE	N1	C11	C10	179.7°	90.0°
RE	N1	C11	C12	2.7°	90.0°
N1	RE	N2	C16	179.6°	90.0°
N1	RE	N2	C12	1.2°	90.0°
RE	N1	C7	H10	0.9°	90.0°
N2	RE	N1	C11	2.0°	90.0°
RE	N2	C12	C11	0.2°	90.0°
RE	N2	C16	C12	178.3°	90.0°
RE	N2	C16	C15	178.6°	90.0°
RE	N2	C12	C13	178.5°	90.0°
RE	N2	C16	H13	1.4°	90.0°
C8	C9	C19	C10	180.0°	90.0°
C8	C9	C10	C11	0.8°	90.0°
C8	C9	C10	C17	179.9°	90.0°
C9	C8	C7	H10	179.8°	90.0°
C8	C9	C19	H16	180.0°	90.0°
C8	C9	C19	H17	60.0°	90.0°
C8	C9	C19	H18	60.0°	90.0°
N1	C11	C10	C9	1.9°	90.0°
N1	C11	C10	C12	177.0°	90.0°
N1	C11	C12	N2	1.7°	90.0°
N1	C11	C10	C17	179.0°	90.0°
N1	C11	C12	C13	179.5°	90.0°
C11	N1	C7	H10	179.0°	90.0°
C19	C9	C10	C11	179.2°	90.0°
C19	C9	C10	C17	0.1°	90.0°
C19	C9	C8	H11	0.2°	90.0°
C9	C19	H16	H17	120.0°	90.0°
C9	C19	H16	H18	120.0°	90.0°
C9	C19	H17	H18	120.0°	90.0°
C9	C10	C11	C17	179.1°	90.0°
C9	C10	C11	C12	178.9°	90.0°
C9	C10	C17	C18	179.6°	90.0°
C10	C9	C8	H11	179.8°	90.0°
C9	C10	C17	H14	0.4°	90.0°
C10	C9	C19	H16	0.0°	90.0°
C10	C9	C19	H17	120.0°	90.0°
C10	C9	C19	H18	120.0°	90.0°
C10	C11	C12	N2	178.7°	90.0°
C10	C11	C12	C13	2.6°	90.0°
C11	C10	C17	C18	1.3°	90.0°
C11	C10	C17	H14	178.7°	90.0°
C11	C12	N2	C16	178.7°	90.0°
C11	C12	N2	C13	178.8°	90.0°
C12	C11	C10	C17	2.0°	90.0°
C11	C12	C13	C18	2.4°	90.0°
C11	C12	C13	C14	179.4°	90.0°
N2	C16	C15	H13	180.0°	90.0°
C16	N2	C12	C13	0.0°	90.0°
N2	C16	C15	C14	0.3°	90.0°
N2	C16	C15	H12	179.7°	90.0°
C12	N2	C16	C15	0.2°	90.0°
N2	C12	C13	C18	178.9°	90.0°
N2	C12	C13	C14	0.7°	90.0°
C12	N2	C16	H13	179.7°	90.0°
C10	C17	C18	H14	180.0°	90.0°
C10	C17	C18	C13	1.2°	90.0°
C10	C17	C18	H15	178.8°	90.0°
C16	C15	C14	H12	180.0°	90.0°
C16	C15	C14	C13	1.0°	90.0°
C16	C15	C14	C20	179.9°	90.0°
C12	C13	C14	C15	1.2°	90.0°
C12	C13	C18	C17	1.7°	90.0°
C12	C13	C18	C14	178.1°	90.0°
C12	C13	C14	C20	179.8°	90.0°
C12	C13	C18	H15	178.3°	90.0°
C15	C14	C13	C18	179.3°	90.0°
C15	C14	C13	C20	179.0°	90.0°
C14	C15	C16	H13	179.7°	90.0°
C15	C14	C20	H19	180.0°	90.0°
C15	C14	C20	H20	60.0°	90.0°
C15	C14	C20	H21	60.0°	90.0°
C17	C18	C13	H15	180.0°	90.0°
C17	C18	C13	C14	179.8°	90.0°
C18	C13	C14	C20	1.6°	90.0°
C13	C18	C17	H14	178.8°	90.0°
C13	C14	C15	H12	178.9°	90.0°
C14	C13	C18	H15	0.1°	90.0°
C13	C14	C20	H19	1.0°	90.0°
C13	C14	C20	H20	119.0°	90.0°
C13	C14	C20	H21	121.0°	90.0°
C20	C14	C15	H12	0.1°	90.0°
C14	C20	H19	H20	120.0°	90.0°
C14	C20	H19	H21	120.0°	90.0°
C14	C20	H20	H21	120.0°	90.0°
H10	C7	C8	H11	0.2°	90.0°
H12	C15	C16	H13	0.3°	90.0°
H14	C17	C18	H15	1.2°	90.0°
H16	C19	H17	H18	120.0°	90.0°
H19	C20	H20	H21	120.0°	90.0°

Definition date:	2008-10-14
Last modified:	2013-05-03
Release status:	REL
Processing site:	RCSB
Derived from:	4K9J