EXV

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C	doub	1.22Å	1.24Å
O	C	sing	1.35Å	1.31Å
C	C1	sing	1.48Å	1.50Å
C1	C2	doub	1.40Å	1.39Å	Aromatic
C1	C6	sing	1.40Å	1.39Å	Aromatic
C2	C3	sing	1.38Å	1.39Å	Aromatic
C6	C5	doub	1.38Å	1.40Å	Aromatic
C14	C15	doub	1.37Å	1.39Å	Aromatic
C14	C13	sing	1.40Å	1.40Å	Aromatic
C15	C16	sing	1.39Å	1.40Å	Aromatic
C3	C4	doub	1.38Å	1.39Å	Aromatic
C5	C4	sing	1.38Å	1.39Å	Aromatic
C5	C7	sing	1.51Å	1.52Å
C13	N	sing	1.36Å	1.39Å	Aromatic
C13	C18	doub	1.40Å	1.40Å	Aromatic
C16	C17	doub	1.38Å	1.40Å	Aromatic
N	C12	doub	1.30Å	1.35Å	Aromatic
C7	C8	sing	1.55Å	1.54Å
C7	C11	sing	1.54Å	1.56Å
C18	C17	sing	1.39Å	1.41Å	Aromatic
C18	N1	sing	1.38Å	1.39Å	Aromatic
C17	O2	sing	1.36Å	1.36Å
C12	N1	sing	1.36Å	1.32Å	Aromatic
C12	C11	sing	1.51Å	1.50Å
C8	C9	sing	1.55Å	1.54Å
C11	C10	sing	1.54Å	1.55Å
C9	C10	sing	1.54Å	1.54Å
C2	H1	sing	1.08Å	1.08Å
C3	H2	sing	1.08Å	1.08Å
O2	H3	sing	0.97Å	0.95Å
C11	H4	sing	1.09Å	1.10Å
C14	H5	sing	1.08Å	1.08Å
C15	H6	sing	1.08Å	1.08Å
C16	H7	sing	1.08Å	1.08Å
O	H8	sing	0.97Å	0.95Å
C6	H9	sing	1.08Å	1.08Å
C4	H10	sing	1.08Å	1.08Å
C7	H11	sing	1.09Å	1.10Å
C10	H12	sing	1.09Å	1.10Å
C10	H13	sing	1.09Å	1.10Å
C9	H14	sing	1.09Å	1.10Å
C9	H15	sing	1.09Å	1.10Å
C8	H16	sing	1.09Å	1.10Å
C8	H17	sing	1.09Å	1.10Å
N1	H18	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C	O	122.7°	120.0°
O1	C	C1	121.3°	120.0°
O	C	C1	116.0°	120.0°
C	O	H8	109.5°	117.0°
C	C1	C2	120.1°	120.1°
C	C1	C6	120.8°	120.2°
C2	C1	C6	119.1°	119.7°
C1	C2	C3	120.3°	119.9°
C1	C2	H1	119.8°	120.1°
C1	C6	C5	121.1°	119.8°
C1	C6	H9	119.4°	120.1°
C2	C3	C4	120.1°	120.2°
C3	C2	H1	119.8°	120.1°
C2	C3	H2	120.0°	119.9°
C6	C5	C4	118.8°	120.2°
C6	C5	C7	119.9°	119.9°
C5	C6	H9	119.5°	120.1°
C15	C14	C13	118.5°	120.0°
C14	C15	C16	120.6°	120.7°
C15	C14	H5	120.7°	120.0°
C14	C15	H6	119.7°	119.7°
C14	C13	N	132.2°	133.6°
C14	C13	C18	122.3°	119.5°
C13	C14	H5	120.7°	120.0°
C15	C16	C17	120.4°	120.4°
C16	C15	H6	119.7°	119.7°
C15	C16	H7	119.8°	119.7°
C3	C4	C5	120.6°	120.3°
C4	C3	H2	120.0°	119.9°
C3	C4	H10	119.7°	119.9°
C4	C5	C7	121.2°	119.9°
C5	C4	H10	119.7°	119.9°
C5	C7	C8	115.3°	110.5°
C5	C7	C11	113.6°	110.5°
C5	C7	H11	108.9°	110.4°
N	C13	C18	105.5°	106.9°
C13	N	C12	105.8°	109.7°
C13	C18	C17	118.2°	119.8°
C13	C18	N1	110.5°	106.1°
C16	C17	C18	120.0°	119.6°
C16	C17	O2	120.5°	120.2°
C17	C16	H7	119.8°	119.9°
N	C12	N1	114.8°	110.1°
N	C12	C11	124.6°	125.0°
C8	C7	C11	101.5°	104.2°
C7	C8	C9	105.0°	102.7°
C8	C7	H11	108.6°	110.6°
C7	C8	H16	110.6°	110.8°
C7	C8	H17	110.6°	110.7°
C7	C11	C12	111.6°	110.1°
C7	C11	C10	105.1°	106.6°
C7	C11	H4	108.8°	110.0°
C11	C7	H11	108.5°	110.5°
C17	C18	N1	131.3°	134.1°
C18	C17	O2	119.4°	120.2°
C18	N1	C12	103.4°	107.2°
C18	N1	H18	128.3°	126.4°
C17	O2	H3	109.5°	114.0°
N1	C12	C11	120.5°	124.9°
C12	N1	H18	128.3°	126.4°
C12	C11	C10	112.6°	110.1°
C12	C11	H4	109.6°	110.0°
C8	C9	C10	107.3°	104.2°
C8	C9	H14	110.0°	110.5°
C8	C9	H15	110.0°	110.6°
C9	C8	H16	110.6°	110.8°
C9	C8	H17	110.6°	110.7°
C11	C10	C9	105.2°	106.6°
C10	C11	H4	109.0°	110.0°
C11	C10	H12	110.5°	110.1°
C11	C10	H13	110.5°	110.0°
C9	C10	H12	110.5°	110.0°
C9	C10	H13	110.5°	110.1°
C10	C9	H14	110.0°	110.5°
C10	C9	H15	110.0°	110.5°
H12	C10	H13	109.5°	110.0°
H14	C9	H15	109.5°	110.4°
H16	C8	H17	109.5°	110.8°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C	O	C1	179.3°	180.0°
O1	C	C1	C2	1.2°	180.0°
O1	C	C1	C6	178.9°	0.3°
O1	C	O	H8	0.0°	0.0°
O	C	C1	C2	179.5°	0.0°
O	C	C1	C6	1.9°	179.7°
C	C1	C2	C6	177.7°	179.7°
C	C1	C2	C3	176.2°	179.7°
C	C1	C6	C5	176.2°	179.7°
C	C1	C2	H1	3.9°	0.3°
C1	C	O	H8	179.3°	180.0°
C	C1	C6	H9	3.8°	0.3°
C1	C2	C3	H1	180.0°	179.9°
C2	C1	C6	C5	1.4°	0.0°
C1	C2	C3	C4	0.6°	0.0°
C1	C2	C3	H2	179.4°	180.0°
C2	C1	C6	H9	178.5°	180.0°
C6	C1	C2	C3	1.5°	0.0°
C1	C6	C5	H9	180.0°	180.0°
C1	C6	C5	C4	0.4°	0.0°
C1	C6	C5	C7	178.2°	180.0°
C6	C1	C2	H1	178.4°	180.0°
C2	C3	C4	H2	180.0°	180.0°
C2	C3	C4	C5	0.5°	0.0°
C2	C3	C4	H10	179.5°	180.0°
C6	C5	C4	C3	0.6°	0.0°
C6	C5	C4	C7	177.8°	179.9°
C6	C5	C7	C8	126.4°	121.5°
C6	C5	C7	C11	117.0°	123.7°
C6	C5	C4	H10	179.4°	180.0°
C6	C5	C7	H11	4.1°	1.2°
C15	C14	C13	H5	180.0°	180.0°
C14	C15	C16	H6	180.0°	179.9°
C15	C14	C13	N	179.2°	180.0°
C15	C14	C13	C18	0.7°	0.3°
C14	C15	C16	C17	1.4°	0.0°
C14	C15	C16	H7	178.6°	180.0°
C13	C14	C15	C16	0.7°	0.1°
C14	C13	N	C18	179.9°	179.7°
C14	C13	N	C12	180.0°	180.0°
C14	C13	C18	C17	1.4°	0.6°
C14	C13	C18	N1	179.5°	179.8°
C13	C14	C15	H6	179.3°	180.0°
C15	C16	C17	H7	180.0°	180.0°
C15	C16	C17	C18	0.6°	0.3°
C15	C16	C17	O2	178.9°	180.0°
C16	C15	C14	H5	179.3°	180.0°
C3	C4	C5	H10	180.0°	180.0°
C3	C4	C5	C7	177.2°	180.0°
C4	C3	C2	H1	179.4°	180.0°
C4	C5	C7	C8	51.3°	58.6°
C4	C5	C7	C11	65.3°	56.2°
C5	C4	C3	H2	179.5°	180.0°
C4	C5	C6	H9	179.6°	180.0°
C4	C5	C7	H11	173.7°	178.8°
C5	C7	C8	C11	123.2°	118.7°
C5	C7	C8	H11	122.6°	122.5°
C5	C7	C11	H11	121.3°	122.5°
C5	C7	C11	C12	74.7°	98.4°
C5	C7	C8	C9	160.7°	156.6°
C5	C7	C11	C10	163.0°	142.3°
C5	C7	C11	H4	46.5°	23.1°
C7	C5	C6	H9	1.8°	0.0°
C7	C5	C4	H10	2.8°	0.1°
C5	C7	C8	H16	80.0°	85.0°
C5	C7	C8	H17	41.4°	38.4°
N	C13	C18	C17	178.5°	179.6°
N	C13	C18	N1	0.6°	0.4°
C13	N	C12	N1	0.6°	0.0°
C13	N	C12	C11	175.5°	179.7°
N	C13	C14	H5	0.8°	0.0°
C13	C18	C17	C16	0.7°	0.6°
C18	C13	N	C12	0.0°	0.3°
C13	C18	C17	N1	178.9°	178.9°
C13	C18	C17	O2	177.6°	179.7°
C13	C18	N1	C12	0.9°	0.4°
C18	C13	C14	H5	179.3°	179.7°
C13	C18	N1	H18	179.1°	179.6°
C16	C17	C18	O2	178.3°	179.7°
C16	C17	C18	N1	179.6°	179.6°
C16	C17	O2	H3	180.0°	90.0°
C17	C16	C15	H6	178.6°	180.0°
N	C12	C11	C7	48.0°	96.7°
N	C12	N1	C18	0.9°	0.2°
N	C12	N1	C11	176.3°	179.8°
N	C12	C11	C10	69.9°	146.1°
N	C12	C11	H4	168.7°	24.8°
N	C12	N1	H18	179.1°	179.7°
C8	C7	C11	H11	114.3°	118.8°
C8	C7	C11	C12	160.9°	142.9°
C7	C8	C9	H16	119.3°	118.4°
C7	C8	C9	H17	119.3°	118.3°
C8	C7	C11	C10	38.7°	23.6°
C7	C8	C9	C10	22.9°	37.9°
C8	C7	C11	H4	77.9°	95.7°
C7	C8	C9	H14	96.8°	156.6°
C7	C8	C9	H15	142.5°	80.8°
C7	C8	H16	H17	122.1°	123.4°
C7	C11	C12	N1	136.1°	83.6°
C7	C11	C12	C10	117.9°	117.2°
C7	C11	C12	H4	120.7°	121.4°
C11	C7	C8	C9	37.5°	37.9°
C7	C11	C10	H4	116.5°	119.2°
C7	C11	C10	C9	25.0°	0.0°
C7	C11	C10	H12	144.4°	119.3°
C7	C11	C10	H13	94.3°	119.3°
C11	C7	C8	H16	156.8°	156.2°
C11	C7	C8	H17	81.8°	80.3°
C17	C18	N1	C12	178.1°	179.4°
C18	C17	O2	H3	1.7°	89.7°
C18	C17	C16	H7	179.4°	179.7°
C17	C18	N1	H18	1.9°	0.5°
N1	C18	C17	O2	1.3°	0.8°
C18	N1	C12	H18	180.0°	180.0°
C18	N1	C12	C11	175.4°	180.0°
O2	C17	C16	H7	1.1°	0.0°
N1	C12	C11	C10	106.0°	33.6°
N1	C12	C11	H4	15.4°	154.9°
C12	C11	C10	H4	121.8°	121.4°
C12	C11	C10	C9	146.7°	119.3°
C12	C11	C7	H11	46.6°	24.1°
C12	C11	C10	H12	93.9°	121.4°
C12	C11	C10	H13	27.4°	0.0°
C11	C12	N1	H18	4.6°	0.0°
C8	C9	C10	C11	1.5°	23.6°
C8	C9	C10	H14	119.7°	118.7°
C8	C9	C10	H15	119.6°	118.8°
C9	C8	C7	H11	76.7°	80.8°
C8	C9	C10	H12	120.8°	95.7°
C8	C9	C10	H13	117.9°	142.9°
C8	C9	H14	H15	121.0°	122.7°
C9	C8	H16	H17	122.1°	123.3°
C11	C10	C9	H12	119.3°	119.3°
C11	C10	C9	H13	119.3°	119.3°
C10	C11	C7	H11	75.7°	95.2°
C11	C10	H12	H13	121.9°	121.4°
C11	C10	C9	H14	121.1°	142.4°
C11	C10	C9	H15	118.2°	95.2°
C9	C10	C11	H4	91.4°	119.3°
C9	C10	H12	H13	122.0°	121.4°
C10	C9	H14	H15	121.0°	122.5°
C10	C9	C8	H16	142.2°	156.3°
C10	C9	C8	H17	96.4°	80.4°
H1	C2	C3	H2	0.6°	0.1°
H2	C3	C4	H10	0.5°	0.0°
H4	C11	C7	H11	167.7°	145.6°
H4	C11	C10	H12	27.9°	0.0°
H4	C11	C10	H13	149.2°	121.4°
H5	C14	C15	H6	0.7°	0.0°
H6	C15	C16	H7	1.3°	0.0°
H11	C7	C8	H16	42.5°	37.5°
H11	C7	C8	H17	164.0°	160.9°
H12	C10	C9	H14	119.6°	23.0°
H12	C10	C9	H15	1.1°	145.5°
H13	C10	C9	H14	1.8°	98.3°
H13	C10	C9	H15	122.5°	24.1°
H14	C9	C8	H16	22.5°	85.0°
H14	C9	C8	H17	143.9°	38.3°
H15	C9	C8	H16	98.2°	37.5°
H15	C9	C8	H17	23.3°	160.9°

Release date:	2018-03-14
Definition date:	2018-02-08
Last modified:	2018-03-09
Release status:	REL
Processing site:	RCSB
Derived from:	6CCO