31X

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C10	doub	1.22Å	1.25Å
O2	C10	sing	1.35Å	1.26Å
N1	O	sing	1.21Å	1.42Å	Aromatic
N1	C1	doub	1.30Å	1.30Å	Aromatic
C10	C9	sing	1.47Å	1.50Å
O	C2	sing	1.34Å	1.34Å	Aromatic
C1	C	sing	1.51Å	1.50Å
C1	N2	sing	1.34Å	1.37Å	Aromatic
C	N	sing	1.46Å	1.46Å
C8	C7	doub	1.38Å	1.39Å	Aromatic
C8	C3	sing	1.40Å	1.40Å	Aromatic
C2	N2	doub	1.32Å	1.29Å	Aromatic
C2	C3	sing	1.48Å	1.47Å
C9	N	sing	1.38Å	1.39Å	Aromatic
C9	C11	doub	1.36Å	1.36Å	Aromatic
C7	C6	sing	1.38Å	1.39Å	Aromatic
N	C26	sing	1.37Å	1.40Å	Aromatic
C3	C4	doub	1.40Å	1.40Å	Aromatic
C11	C12	sing	1.41Å	1.44Å	Aromatic
C6	C5	doub	1.38Å	1.38Å	Aromatic
C4	C5	sing	1.38Å	1.39Å	Aromatic
C26	C12	doub	1.41Å	1.41Å	Aromatic
C26	C25	sing	1.39Å	1.39Å	Aromatic
C12	C13	sing	1.41Å	1.43Å	Aromatic
C19	C20	doub	1.36Å	1.37Å	Aromatic
C19	C18	sing	1.39Å	1.39Å	Aromatic
C25	C24	doub	1.38Å	1.39Å	Aromatic
C20	C15	sing	1.40Å	1.43Å	Aromatic
C18	C17	doub	1.36Å	1.37Å	Aromatic
C13	C14	sing	1.48Å	1.49Å
C13	N3	doub	1.32Å	1.35Å	Aromatic
C15	C14	doub	1.42Å	1.45Å	Aromatic
C15	C16	sing	1.42Å	1.43Å	Aromatic
C17	C16	sing	1.41Å	1.42Å	Aromatic
C24	N3	sing	1.32Å	1.35Å	Aromatic
C14	C23	sing	1.39Å	1.38Å	Aromatic
C16	C21	doub	1.41Å	1.42Å	Aromatic
C23	C22	doub	1.39Å	1.39Å	Aromatic
C21	C22	sing	1.36Å	1.36Å	Aromatic
C5	H1	sing	1.08Å	1.08Å
C7	H2	sing	1.08Å	1.08Å
C11	H3	sing	1.08Å	1.08Å
C18	H4	sing	1.08Å	1.08Å
C20	H5	sing	1.08Å	1.08Å
C21	H6	sing	1.08Å	1.08Å
C22	H7	sing	1.08Å	1.08Å
O2	H8	sing	0.97Å	0.95Å
C	H9	sing	1.09Å	1.10Å
C	H10	sing	1.09Å	1.10Å
C8	H11	sing	1.08Å	1.08Å
C6	H12	sing	1.08Å	1.08Å
C4	H13	sing	1.08Å	1.08Å
C25	H14	sing	1.08Å	1.08Å
C24	H15	sing	1.08Å	1.08Å
C23	H16	sing	1.08Å	1.08Å
C17	H17	sing	1.08Å	1.08Å
C19	H18	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C10	O2	125.1°	120.0°
O1	C10	C9	118.0°	120.0°
O2	C10	C9	116.8°	120.1°
C10	O2	H8	109.5°	117.0°
O	N1	C1	103.2°	110.5°
N1	O	C2	105.8°	109.7°
N1	C1	C	122.6°	126.2°
N1	C1	N2	114.8°	107.6°
C10	C9	N	123.6°	125.4°
C10	C9	C11	127.5°	125.6°
O	C2	N2	113.1°	106.6°
O	C2	C3	118.8°	126.7°
C	C1	N2	122.6°	126.2°
C1	C	N	112.2°	109.5°
C1	C	H9	108.8°	109.5°
C1	C	H10	108.8°	109.5°
C1	N2	C2	103.1°	105.6°
C	N	C9	127.0°	125.6°
C	N	C26	124.7°	125.6°
N	C	H9	108.8°	109.5°
N	C	H10	108.8°	109.5°
C7	C8	C3	120.5°	119.8°
C8	C7	C6	120.3°	120.2°
C8	C7	H2	119.8°	119.9°
C7	C8	H11	119.8°	120.1°
C8	C3	C2	120.7°	120.2°
C8	C3	C4	118.7°	119.7°
C3	C8	H11	119.8°	120.0°
N2	C2	C3	127.9°	126.7°
C2	C3	C4	120.6°	120.2°
N	C9	C11	108.6°	109.0°
C9	N	C26	108.1°	108.7°
C9	C11	C12	109.5°	107.7°
C9	C11	H3	125.3°	126.1°
C7	C6	C5	119.7°	120.3°
C6	C7	H2	119.8°	119.9°
C7	C6	H12	120.2°	119.9°
N	C26	C12	108.9°	107.5°
N	C26	C25	129.8°	134.2°
C3	C4	C5	120.5°	119.9°
C3	C4	H13	119.8°	120.1°
C11	C12	C26	104.8°	107.0°
C11	C12	C13	138.4°	134.2°
C12	C11	H3	125.3°	126.2°
C6	C5	C4	120.3°	120.2°
C6	C5	H1	119.8°	119.9°
C5	C6	H12	120.1°	119.9°
C4	C5	H1	119.8°	120.0°
C5	C4	H13	119.8°	120.0°
C12	C26	C25	121.2°	118.3°
C26	C12	C13	116.7°	118.7°
C26	C25	C24	117.0°	119.1°
C26	C25	H14	121.5°	120.4°
C12	C13	C14	123.5°	120.0°
C12	C13	N3	121.9°	120.0°
C20	C19	C18	120.7°	120.9°
C19	C20	C15	121.4°	119.7°
C19	C20	H5	119.3°	120.2°
C20	C19	H18	119.7°	119.5°
C19	C18	C17	120.5°	120.9°
C19	C18	H4	119.7°	119.5°
C18	C19	H18	119.6°	119.5°
C25	C24	N3	124.4°	121.6°
C24	C25	H14	121.5°	120.4°
C25	C24	H15	117.8°	119.1°
C20	C15	C14	123.7°	121.3°
C20	C15	C16	117.5°	119.4°
C15	C20	H5	119.3°	120.1°
C18	C17	C16	120.9°	119.7°
C17	C18	H4	119.8°	119.5°
C18	C17	H17	119.6°	120.2°
C14	C13	N3	114.5°	120.0°
C13	C14	C15	123.0°	120.3°
C13	C14	C23	118.2°	120.4°
C13	N3	C24	118.7°	122.2°
C14	C15	C16	118.8°	119.3°
C15	C14	C23	118.7°	119.3°
C15	C16	C17	119.0°	119.3°
C15	C16	C21	119.0°	119.5°
C17	C16	C21	122.0°	121.2°
C16	C17	H17	119.6°	120.1°
N3	C24	H15	117.8°	119.2°
C14	C23	C22	122.0°	120.6°
C14	C23	H16	119.0°	119.7°
C16	C21	C22	120.6°	120.1°
C16	C21	H6	119.7°	119.9°
C23	C22	C21	120.9°	121.2°
C23	C22	H7	119.5°	119.4°
C22	C23	H16	119.0°	119.7°
C22	C21	H6	119.7°	120.0°
C21	C22	H7	119.5°	119.5°
H9	C	H10	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C10	O2	C9	176.8°	179.9°
O1	C10	C9	N	14.0°	180.0°
O1	C10	C9	C11	159.9°	0.3°
O1	C10	O2	H8	0.0°	0.1°
O2	C10	C9	N	168.9°	0.0°
O2	C10	C9	C11	17.2°	179.7°
O	N1	C1	C	177.9°	180.0°
O	N1	C1	N2	0.5°	0.4°
N1	O	C2	N2	0.3°	0.0°
N1	O	C2	C3	174.9°	179.8°
C1	N1	O	C2	0.5°	0.3°
N1	C1	C	N2	178.3°	179.5°
N1	C1	C	N	102.2°	89.5°
N1	C1	N2	C2	0.3°	0.4°
N1	C1	C	H9	18.2°	150.5°
N1	C1	C	H10	137.4°	30.5°
C10	C9	N	C	13.1°	0.3°
C10	C9	N	C11	174.9°	179.7°
C10	C9	N	C26	172.2°	179.7°
C10	C9	C11	C12	172.5°	179.7°
C10	C9	C11	H3	7.5°	0.3°
C9	C10	O2	H8	176.9°	180.0°
O	C2	N2	C1	0.0°	0.2°
O	C2	C3	C8	9.9°	180.0°
O	C2	N2	C3	174.6°	179.8°
O	C2	C3	C4	169.0°	0.3°
C1	C	N	H9	120.4°	120.0°
C1	C	N	H10	120.4°	120.0°
C	C1	N2	C2	178.1°	180.0°
C1	C	N	C9	101.6°	90.0°
C1	C	N	C26	84.6°	90.0°
C1	C	H9	H10	118.7°	120.0°
N2	C1	C	N	76.1°	90.0°
C1	N2	C2	C3	174.6°	180.0°
N2	C1	C	H9	163.5°	30.0°
N2	C1	C	H10	44.3°	150.0°
C	N	C9	C26	174.7°	180.0°
C	N	C9	C11	172.0°	180.0°
C	N	C26	C12	172.5°	180.0°
C	N	C26	C25	7.6°	0.0°
N	C	H9	H10	118.8°	120.0°
C7	C8	C3	H11	180.0°	180.0°
C7	C8	C3	C2	177.6°	180.0°
C8	C7	C6	H2	180.0°	179.6°
C7	C8	C3	C4	1.3°	0.2°
C8	C7	C6	C5	0.4°	0.4°
C8	C7	C6	H12	179.6°	179.7°
C8	C3	C2	N2	175.7°	0.2°
C8	C3	C2	C4	178.9°	179.8°
C3	C8	C7	C6	0.4°	0.1°
C8	C3	C4	C5	1.3°	0.3°
C3	C8	C7	H2	179.6°	179.7°
C8	C3	C4	H13	178.7°	179.8°
N2	C2	C3	C4	5.4°	180.0°
C2	C3	C4	C5	177.6°	180.0°
C2	C3	C8	H11	2.4°	0.0°
C2	C3	C4	H13	2.4°	0.0°
N	C9	C11	C12	2.1°	0.0°
C9	N	C26	C12	2.3°	0.0°
C9	N	C26	C25	177.6°	180.0°
N	C9	C11	H3	177.9°	180.0°
C9	N	C	H9	18.8°	150.0°
C9	N	C	H10	138.0°	30.0°
C11	C9	N	C26	2.7°	0.0°
C9	C11	C12	H3	180.0°	180.0°
C9	C11	C12	C26	0.7°	0.0°
C9	C11	C12	C13	179.0°	180.0°
C7	C6	C5	H12	180.0°	179.9°
C7	C6	C5	C4	0.4°	0.3°
C7	C6	C5	H1	179.5°	179.7°
C6	C7	C8	H11	179.6°	179.9°
N	C26	C12	C11	1.0°	0.0°
N	C26	C12	C25	179.8°	180.0°
N	C26	C12	C13	179.2°	180.0°
N	C26	C25	C24	179.3°	180.0°
C26	N	C	H9	155.0°	30.0°
C26	N	C	H10	35.8°	150.0°
N	C26	C25	H14	0.7°	0.0°
C3	C4	C5	C6	0.5°	0.0°
C3	C4	C5	H13	180.0°	180.0°
C3	C4	C5	H1	179.6°	180.0°
C4	C3	C8	H11	178.7°	179.8°
C11	C12	C26	C13	179.8°	179.9°
C11	C12	C26	C25	178.9°	180.0°
C11	C12	C13	C14	4.0°	0.0°
C11	C12	C13	N3	179.3°	179.9°
C6	C5	C4	H1	180.0°	180.0°
C5	C6	C7	H2	179.6°	180.0°
C6	C5	C4	H13	179.5°	180.0°
C4	C5	C6	H12	179.6°	179.7°
C12	C26	C25	C24	0.9°	0.0°
C26	C12	C13	C14	176.3°	180.0°
C26	C12	C13	N3	0.4°	0.0°
C26	C12	C11	H3	179.3°	180.0°
C12	C26	C25	H14	179.1°	180.0°
C25	C26	C12	C13	0.9°	0.1°
C26	C25	C24	H14	180.0°	180.0°
C26	C25	C24	N3	0.4°	0.1°
C26	C25	C24	H15	179.6°	180.0°
C12	C13	C14	N3	176.9°	180.0°
C12	C13	C14	C15	52.0°	130.3°
C12	C13	N3	C24	0.2°	0.0°
C12	C13	C14	C23	125.5°	49.8°
C13	C12	C11	H3	1.0°	0.0°
C20	C19	C18	H18	180.0°	179.9°
C19	C20	C15	H5	180.0°	180.0°
C20	C19	C18	C17	0.2°	0.3°
C19	C20	C15	C14	180.0°	180.0°
C19	C20	C15	C16	0.8°	0.3°
C20	C19	C18	H4	179.8°	180.0°
C18	C19	C20	C15	0.8°	0.0°
C19	C18	C17	H4	180.0°	179.7°
C19	C18	C17	C16	0.3°	0.3°
C18	C19	C20	H5	179.2°	180.0°
C19	C18	C17	H17	179.7°	180.0°
C25	C24	N3	C13	0.2°	0.1°
C25	C24	N3	H15	180.0°	180.0°
C20	C15	C14	C13	4.7°	0.4°
C20	C15	C14	C16	179.1°	179.7°
C20	C15	C16	C17	0.3°	0.3°
C20	C15	C14	C23	177.8°	179.7°
C20	C15	C16	C21	178.4°	179.7°
C15	C20	C19	H18	179.2°	179.9°
C18	C17	C16	C15	0.2°	0.0°
C18	C17	C16	H17	180.0°	179.7°
C18	C17	C16	C21	178.8°	180.0°
C17	C18	C19	H18	179.8°	179.8°
C13	C14	C15	C23	177.5°	179.9°
C13	C14	C15	C16	176.2°	179.9°
C14	C13	N3	C24	177.1°	180.0°
C13	C14	C23	C22	176.8°	179.9°
C13	C14	C23	H16	3.2°	0.1°
N3	C13	C14	C15	131.1°	49.7°
N3	C13	C14	C23	51.4°	130.2°
C13	N3	C24	H15	179.8°	179.9°
C14	C15	C16	C17	179.5°	180.0°
C14	C15	C16	C21	0.8°	0.0°
C15	C14	C23	C22	0.8°	0.0°
C14	C15	C20	H5	0.0°	0.0°
C15	C14	C23	H16	179.2°	180.0°
C15	C16	C17	C21	178.6°	180.0°
C16	C15	C14	C23	1.3°	0.0°
C15	C16	C21	C22	0.2°	0.0°
C16	C15	C20	H5	179.2°	179.7°
C15	C16	C21	H6	179.8°	180.0°
C15	C16	C17	H17	179.7°	179.7°
C17	C16	C21	C22	178.5°	180.0°
C16	C17	C18	H4	179.7°	180.0°
C17	C16	C21	H6	1.5°	0.0°
N3	C24	C25	H14	179.6°	180.0°
C14	C23	C22	H16	180.0°	180.0°
C14	C23	C22	C21	0.2°	0.0°
C14	C23	C22	H7	179.8°	179.9°
C16	C21	C22	C23	0.7°	0.0°
C16	C21	C22	H6	180.0°	180.0°
C16	C21	C22	H7	179.3°	179.9°
C21	C16	C17	H17	1.1°	0.3°
C23	C22	C21	H7	180.0°	179.9°
C23	C22	C21	H6	179.3°	180.0°
C21	C22	C23	H16	179.8°	180.0°
H1	C5	C6	H12	0.5°	0.3°
H1	C5	C4	H13	0.4°	0.1°
H2	C7	C8	H11	0.4°	0.3°
H2	C7	C6	H12	0.5°	0.1°
H4	C18	C17	H17	0.3°	0.3°
H4	C18	C19	H18	0.3°	0.1°
H5	C20	C19	H18	0.8°	0.1°
H6	C21	C22	H7	0.7°	0.1°
H7	C22	C23	H16	0.2°	0.1°
H14	C25	C24	H15	0.4°	0.0°

Release date:	2014-06-18
Definition date:	2014-05-22
Last modified:	2014-09-05
Release status:	REL
Processing site:	RCSB
Derived from:	4PMS