4JV

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C21	C20	sing	1.51Å	1.50Å
C20	C18	doub	1.38Å	1.38Å	Aromatic
C20	C19	sing	1.38Å	1.39Å	Aromatic
C18	C16	sing	1.38Å	1.38Å	Aromatic
C19	C17	doub	1.38Å	1.39Å	Aromatic
C16	C15	doub	1.38Å	1.37Å	Aromatic
C17	C15	sing	1.38Å	1.38Å	Aromatic
C15	C13	sing	1.51Å	1.48Å
C11	C8	doub	1.39Å	1.38Å	Aromatic
C11	C5	sing	1.36Å	1.38Å	Aromatic
C8	C3	sing	1.38Å	1.38Å	Aromatic
C13	O7	sing	1.43Å	1.42Å
C5	C2	doub	1.40Å	1.39Å	Aromatic
C3	O7	sing	1.36Å	1.39Å
C3	C1	doub	1.40Å	1.40Å	Aromatic
C2	C1	sing	1.42Å	1.39Å	Aromatic
C2	N6	sing	1.34Å	1.33Å	Aromatic
C1	C4	sing	1.41Å	1.38Å	Aromatic
N6	C12	doub	1.32Å	1.35Å	Aromatic
C4	N10	sing	1.38Å	1.40Å
C4	N9	doub	1.33Å	1.34Å	Aromatic
C12	N9	sing	1.33Å	1.33Å	Aromatic
C12	N14	sing	1.38Å	1.41Å
C11	H1	sing	1.08Å	1.08Å
C18	H2	sing	1.08Å	1.08Å
C19	H3	sing	1.08Å	1.08Å
C16	H4	sing	1.08Å	1.08Å
C17	H5	sing	1.08Å	1.08Å
C5	H6	sing	1.08Å	1.08Å
C8	H7	sing	1.08Å	1.08Å
C21	H8	sing	1.09Å	1.10Å
C21	H9	sing	1.09Å	1.10Å
C21	H10	sing	1.09Å	1.10Å
C13	H11	sing	1.09Å	1.10Å
C13	H12	sing	1.09Å	1.10Å
N10	H13	sing	0.97Å	1.00Å
N10	H14	sing	0.97Å	1.00Å
N14	H15	sing	0.97Å	1.00Å
N14	H16	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C21	C20	C18	119.5°	120.0°
C21	C20	C19	120.8°	120.0°
C20	C21	H8	109.5°	109.5°
C20	C21	H9	109.4°	109.4°
C20	C21	H10	109.5°	109.5°
C18	C20	C19	119.7°	120.0°
C20	C18	C16	119.4°	120.0°
C20	C18	H2	120.3°	120.0°
C20	C19	C17	120.5°	120.0°
C20	C19	H3	119.8°	120.0°
C18	C16	C15	121.4°	120.0°
C16	C18	H2	120.3°	120.0°
C18	C16	H4	119.3°	120.0°
C19	C17	C15	119.3°	120.0°
C17	C19	H3	119.8°	120.0°
C19	C17	H5	120.4°	120.0°
C16	C15	C17	119.8°	120.0°
C16	C15	C13	118.3°	120.0°
C15	C16	H4	119.3°	120.0°
C17	C15	C13	121.9°	120.0°
C15	C17	H5	120.3°	120.1°
C15	C13	O7	109.4°	109.5°
C15	C13	H11	109.5°	109.5°
C15	C13	H12	109.5°	109.5°
C8	C11	C5	122.1°	121.1°
C11	C8	C3	117.5°	120.6°
C8	C11	H1	118.9°	119.4°
C11	C8	H7	121.3°	119.7°
C11	C5	C2	121.3°	119.9°
C5	C11	H1	118.9°	119.5°
C11	C5	H6	119.3°	120.1°
C8	C3	O7	120.3°	120.4°
C8	C3	C1	120.6°	119.3°
C3	C8	H7	121.3°	119.6°
C13	O7	C3	120.9°	117.0°
O7	C13	H11	109.5°	109.5°
O7	C13	H12	109.5°	109.4°
C5	C2	C1	116.7°	119.4°
C5	C2	N6	119.7°	121.9°
C2	C5	H6	119.3°	120.1°
O7	C3	C1	119.1°	120.3°
C3	C1	C2	121.8°	119.6°
C3	C1	C4	123.1°	122.0°
C1	C2	N6	123.6°	118.7°
C2	C1	C4	115.1°	118.4°
C2	N6	C12	117.0°	120.4°
C1	C4	N10	120.0°	120.9°
C1	C4	N9	121.9°	118.3°
N6	C12	N9	123.3°	122.7°
N6	C12	N14	122.3°	118.6°
N10	C4	N9	118.1°	120.8°
C4	N10	H13	109.5°	119.9°
C4	N10	H14	109.5°	120.1°
C4	N9	C12	119.1°	121.4°
N9	C12	N14	114.4°	118.7°
C12	N14	H15	109.5°	120.0°
C12	N14	H16	109.5°	120.1°
H8	C21	H9	109.4°	109.5°
H8	C21	H10	109.5°	109.5°
H9	C21	H10	109.5°	109.4°
H11	C13	H12	109.5°	109.4°
H13	N10	H14	109.5°	120.0°
H15	N14	H16	109.5°	119.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C21	C20	C18	C19	178.8°	180.0°
C21	C20	C18	C16	178.5°	180.0°
C21	C20	C19	C17	179.4°	179.4°
C21	C20	C18	H2	1.5°	0.4°
C21	C20	C19	H3	0.6°	0.3°
C20	C21	H8	H9	120.0°	120.0°
C20	C21	H8	H10	120.0°	120.0°
C20	C21	H9	H10	120.0°	119.9°
C20	C18	C16	H2	180.0°	179.6°
C18	C20	C19	C17	0.6°	0.6°
C20	C18	C16	C15	0.9°	0.4°
C18	C20	C19	H3	179.4°	179.7°
C20	C18	C16	H4	179.1°	179.7°
C18	C20	C21	H8	90.6°	89.9°
C18	C20	C21	H9	149.4°	150.0°
C18	C20	C21	H10	29.4°	30.1°
C19	C20	C18	C16	0.3°	0.1°
C20	C19	C17	H3	180.0°	179.1°
C20	C19	C17	C15	0.8°	0.9°
C19	C20	C18	H2	179.7°	179.7°
C20	C19	C17	H5	179.2°	179.1°
C19	C20	C21	H8	90.6°	90.0°
C19	C20	C21	H9	29.4°	30.0°
C19	C20	C21	H10	149.4°	149.9°
C18	C16	C15	H4	180.0°	179.9°
C18	C16	C15	C17	0.7°	0.1°
C18	C16	C15	C13	178.3°	179.9°
C19	C17	C15	C16	0.2°	0.6°
C19	C17	C15	H5	180.0°	180.0°
C19	C17	C15	C13	179.1°	179.5°
C16	C15	C17	C13	178.9°	180.0°
C16	C15	C13	O7	163.8°	90.0°
C15	C16	C18	H2	179.1°	180.0°
C16	C15	C17	H5	179.8°	179.5°
C16	C15	C13	H11	43.9°	150.0°
C16	C15	C13	H12	76.2°	30.0°
C17	C15	C13	O7	15.1°	90.1°
C15	C17	C19	H3	179.2°	180.0°
C17	C15	C16	H4	179.3°	179.9°
C17	C15	C13	H11	135.0°	30.0°
C17	C15	C13	H12	104.9°	150.0°
C15	C13	O7	H11	120.0°	120.1°
C15	C13	O7	H12	120.0°	120.0°
C15	C13	O7	C3	80.6°	180.0°
C13	C15	C16	H4	1.7°	0.0°
C13	C15	C17	H5	0.9°	0.5°
C15	C13	H11	H12	120.0°	120.0°
C8	C11	C5	H1	180.0°	179.7°
C11	C8	C3	H7	180.0°	179.9°
C8	C11	C5	C2	0.6°	0.0°
C11	C8	C3	O7	179.3°	180.0°
C11	C8	C3	C1	0.6°	0.0°
C8	C11	C5	H6	179.4°	180.0°
C5	C11	C8	C3	0.0°	0.0°
C11	C5	C2	H6	180.0°	180.0°
C11	C5	C2	C1	0.6°	0.0°
C11	C5	C2	N6	180.0°	179.9°
C5	C11	C8	H7	180.0°	179.9°
C8	C3	O7	C13	7.9°	0.0°
C8	C3	O7	C1	178.8°	180.0°
C8	C3	C1	C2	0.6°	0.0°
C8	C3	C1	C4	179.9°	180.0°
C3	C8	C11	H1	180.0°	179.7°
C13	O7	C3	C1	173.3°	180.0°
O7	C13	H11	H12	120.1°	119.9°
C5	C2	C1	C3	0.0°	0.0°
C5	C2	C1	N6	179.4°	179.9°
C5	C2	C1	C4	179.4°	180.0°
C5	C2	N6	C12	178.1°	179.9°
C2	C5	C11	H1	179.4°	179.7°
O7	C3	C1	C2	179.3°	180.0°
O7	C3	C1	C4	1.3°	0.0°
O7	C3	C8	H7	0.7°	0.1°
C3	O7	C13	H11	39.4°	59.9°
C3	O7	C13	H12	159.4°	60.0°
C3	C1	C2	C4	179.4°	180.0°
C3	C1	C2	N6	179.5°	180.0°
C3	C1	C4	N10	1.3°	0.0°
C3	C1	C4	N9	178.1°	180.0°
C1	C3	C8	H7	179.4°	179.9°
C1	C2	N6	C12	1.3°	0.0°
C2	C1	C4	N10	179.3°	180.0°
C2	C1	C4	N9	1.3°	0.0°
C1	C2	C5	H6	179.4°	180.0°
N6	C2	C1	C4	0.0°	0.0°
C2	N6	C12	N9	1.4°	0.0°
C2	N6	C12	N14	179.6°	180.0°
N6	C2	C5	H6	0.1°	0.1°
C1	C4	N10	N9	179.4°	180.0°
C1	C4	N9	C12	1.3°	0.0°
C1	C4	N10	H13	179.4°	22.0°
C1	C4	N10	H14	59.4°	157.9°
N6	C12	N9	C4	0.1°	0.1°
N6	C12	N9	N14	179.1°	179.9°
N6	C12	N14	H15	0.0°	180.0°
N6	C12	N14	H16	120.0°	0.0°
N10	C4	N9	C12	179.3°	180.0°
C4	N10	H13	H14	120.0°	180.0°
C4	N9	C12	N14	179.2°	180.0°
N9	C4	N10	H13	0.0°	158.0°
N9	C4	N10	H14	120.0°	22.0°
N9	C12	N14	H15	179.1°	0.1°
N9	C12	N14	H16	60.8°	180.0°
C12	N14	H15	H16	120.0°	179.9°
H1	C11	C5	H6	0.6°	0.3°
H1	C11	C8	H7	0.0°	0.2°
H2	C18	C16	H4	0.9°	0.1°
H3	C19	C17	H5	0.8°	0.0°
H8	C21	H9	H10	120.0°	120.0°

Release date:	2015-09-09
Definition date:	2015-03-24
Last modified:	2015-09-04
Release status:	REL
Processing site:	RCSB
Derived from:	4YUZ