C91

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C26	C27	doub	1.39Å	1.40Å	Aromatic
C26	C25	sing	1.36Å	1.43Å	Aromatic
C27	C28	sing	1.36Å	1.41Å	Aromatic
C25	C18	doub	1.41Å	1.46Å	Aromatic
C28	C16	doub	1.41Å	1.47Å	Aromatic
C18	C16	sing	1.42Å	1.36Å	Aromatic
C18	C5	sing	1.41Å	1.43Å	Aromatic
C16	C12	sing	1.40Å	1.44Å	Aromatic
C5	C2	doub	1.36Å	1.42Å	Aromatic
C12	C4	doub	1.38Å	1.41Å	Aromatic
C2	C4	sing	1.40Å	1.38Å	Aromatic
C4	N4	sing	1.40Å	1.44Å
O	C13	doub	1.21Å	1.21Å
N4	C13	sing	1.35Å	1.43Å
C13	C17	sing	1.51Å	1.48Å
C40	C39	doub	1.39Å	1.40Å	Aromatic
C40	C41	sing	1.38Å	1.40Å	Aromatic
C39	C38	sing	1.39Å	1.41Å	Aromatic
C41	N42	doub	1.32Å	1.34Å	Aromatic
C38	C37	doub	1.39Å	1.40Å	Aromatic
N42	C37	sing	1.33Å	1.35Å	Aromatic
C37	C6	sing	1.48Å	1.54Å
C17	N1	sing	1.46Å	1.48Å
C6	N1	sing	1.37Å	1.35Å	Aromatic
C6	N3	doub	1.31Å	1.36Å	Aromatic
N1	C10	sing	1.38Å	1.41Å	Aromatic
N3	C11	sing	1.35Å	1.40Å	Aromatic
C10	C11	doub	1.41Å	1.38Å	Aromatic
C10	C1	sing	1.39Å	1.43Å	Aromatic
C11	C9	sing	1.40Å	1.45Å	Aromatic
C1	C3	doub	1.38Å	1.42Å	Aromatic
C9	C14	doub	1.37Å	1.39Å	Aromatic
C3	C14	sing	1.39Å	1.41Å	Aromatic
N4	H1	sing	0.97Å	1.00Å
C2	H2	sing	1.08Å	1.08Å
C5	H3	sing	1.08Å	1.08Å
C25	H4	sing	1.08Å	1.08Å
C26	H5	sing	1.08Å	1.08Å
C27	H6	sing	1.08Å	1.08Å
C28	H7	sing	1.08Å	1.08Å
C12	H8	sing	1.08Å	1.08Å
C17	H9	sing	1.09Å	1.10Å
C17	H10	sing	1.09Å	1.10Å
C38	H11	sing	1.08Å	1.08Å
C39	H12	sing	1.08Å	1.08Å
C40	H13	sing	1.08Å	1.08Å
C41	H14	sing	1.08Å	1.08Å
C1	H15	sing	1.08Å	1.08Å
C3	H16	sing	1.08Å	1.08Å
C14	H17	sing	1.08Å	1.08Å
C9	H18	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C27	C26	C25	120.0°	121.0°
C26	C27	C28	120.1°	121.0°
C27	C26	H5	120.0°	119.5°
C26	C27	H6	119.9°	119.5°
C26	C25	C18	119.9°	119.6°
C26	C25	H4	120.0°	120.2°
C25	C26	H5	120.0°	119.5°
C27	C28	C16	120.0°	119.7°
C28	C27	H6	120.0°	119.5°
C27	C28	H7	120.0°	120.1°
C25	C18	C16	119.9°	119.3°
C25	C18	C5	120.3°	121.1°
C18	C25	H4	120.1°	120.2°
C28	C16	C18	120.1°	119.4°
C28	C16	C12	119.8°	121.2°
C16	C28	H7	120.0°	120.2°
C16	C18	C5	119.8°	119.6°
C18	C16	C12	120.1°	119.4°
C18	C5	C2	119.9°	119.9°
C18	C5	H3	120.1°	120.0°
C16	C12	C4	120.4°	119.5°
C16	C12	H8	119.8°	120.3°
C5	C2	C4	120.7°	120.9°
C5	C2	H2	119.6°	119.5°
C2	C5	H3	120.0°	120.1°
C12	C4	C2	119.1°	120.7°
C12	C4	N4	121.2°	119.7°
C4	C12	H8	119.8°	120.3°
C2	C4	N4	119.7°	119.6°
C4	C2	H2	119.7°	119.5°
C4	N4	C13	127.9°	120.0°
C4	N4	H1	116.0°	120.0°
O	C13	N4	124.0°	120.0°
O	C13	C17	118.0°	120.0°
N4	C13	C17	118.0°	120.0°
C13	N4	H1	116.1°	120.0°
C13	C17	N1	117.4°	109.5°
C13	C17	H9	107.4°	109.5°
C13	C17	H10	107.5°	109.4°
C39	C40	C41	119.2°	119.4°
C40	C39	C38	118.2°	118.5°
C40	C39	H12	120.9°	120.8°
C39	C40	H13	120.4°	120.3°
C40	C41	N42	121.2°	120.9°
C41	C40	H13	120.4°	120.3°
C40	C41	H14	119.4°	119.5°
C39	C38	C37	120.0°	119.0°
C39	C38	H11	120.0°	120.5°
C38	C39	H12	120.9°	120.7°
C41	N42	C37	121.1°	121.6°
N42	C41	H14	119.4°	119.6°
C38	C37	N42	120.3°	120.5°
C38	C37	C6	117.8°	119.7°
C37	C38	H11	120.0°	120.5°
N42	C37	C6	121.8°	119.7°
C37	C6	N1	127.7°	125.1°
C37	C6	N3	123.6°	125.1°
C17	N1	C6	127.9°	126.4°
C17	N1	C10	124.5°	126.3°
N1	C17	H9	107.4°	109.5°
N1	C17	H10	107.4°	109.5°
N1	C6	N3	108.7°	109.8°
C6	N1	C10	107.7°	107.2°
C6	N3	C11	109.6°	109.7°
N1	C10	C11	108.2°	106.2°
N1	C10	C1	131.9°	134.0°
N3	C11	C10	105.9°	107.2°
N3	C11	C9	134.1°	133.4°
C11	C10	C1	119.9°	119.8°
C10	C11	C9	120.1°	119.4°
C10	C1	C3	120.0°	119.7°
C10	C1	H15	120.0°	120.2°
C11	C9	C14	120.0°	119.9°
C11	C9	H18	120.0°	120.1°
C1	C3	C14	120.1°	120.5°
C3	C1	H15	120.0°	120.1°
C1	C3	H16	120.0°	119.7°
C9	C14	C3	119.9°	120.7°
C9	C14	H17	120.1°	119.6°
C14	C9	H18	120.0°	120.1°
C14	C3	H16	119.9°	119.8°
C3	C14	H17	120.1°	119.7°
H9	C17	H10	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C27	C26	C25	H5	180.0°	180.0°
C26	C27	C28	H6	180.0°	180.0°
C27	C26	C25	C18	0.1°	0.0°
C26	C27	C28	C16	0.0°	0.0°
C27	C26	C25	H4	179.9°	179.9°
C26	C27	C28	H7	179.9°	180.0°
C25	C26	C27	C28	0.0°	0.0°
C26	C25	C18	H4	180.0°	179.9°
C26	C25	C18	C16	0.1°	0.0°
C26	C25	C18	C5	179.9°	179.8°
C25	C26	C27	H6	180.0°	180.0°
C27	C28	C16	H7	180.0°	180.0°
C27	C28	C16	C18	0.1°	0.0°
C27	C28	C16	C12	179.9°	180.0°
C28	C27	C26	H5	179.9°	180.0°
C25	C18	C16	C28	0.0°	0.1°
C25	C18	C16	C5	180.0°	179.8°
C25	C18	C16	C12	180.0°	180.0°
C25	C18	C5	C2	179.9°	179.8°
C25	C18	C5	H3	0.1°	0.2°
C18	C25	C26	H5	179.9°	180.0°
C28	C16	C18	C12	180.0°	180.0°
C28	C16	C18	C5	180.0°	179.7°
C28	C16	C12	C4	180.0°	179.5°
C16	C28	C27	H6	179.9°	180.0°
C28	C16	C12	H8	0.0°	0.0°
C16	C18	C5	C2	0.1°	0.0°
C18	C16	C12	C4	0.0°	0.5°
C16	C18	C5	H3	179.9°	180.0°
C16	C18	C25	H4	179.9°	180.0°
C18	C16	C28	H7	179.9°	179.9°
C18	C16	C12	H8	179.9°	180.0°
C5	C18	C16	C12	0.0°	0.2°
C18	C5	C2	H3	180.0°	180.0°
C18	C5	C2	C4	0.2°	0.0°
C18	C5	C2	H2	179.8°	179.9°
C5	C18	C25	H4	0.1°	0.2°
C16	C12	C4	H8	180.0°	179.5°
C16	C12	C4	C2	0.1°	0.5°
C16	C12	C4	N4	179.9°	179.7°
C12	C16	C28	H7	0.1°	0.1°
C5	C2	C4	C12	0.2°	0.3°
C5	C2	C4	H2	180.0°	180.0°
C5	C2	C4	N4	180.0°	180.0°
C12	C4	C2	N4	179.9°	179.7°
C12	C4	N4	C13	2.0°	145.1°
C12	C4	N4	H1	178.1°	34.9°
C12	C4	C2	H2	179.8°	179.7°
C2	C4	N4	C13	178.2°	35.2°
C2	C4	N4	H1	1.8°	144.8°
C4	C2	C5	H3	179.8°	180.0°
C2	C4	C12	H8	180.0°	180.0°
C4	N4	C13	O	0.8°	4.6°
C4	N4	C13	H1	180.0°	180.0°
C4	N4	C13	C17	179.6°	175.7°
N4	C4	C2	H2	0.1°	0.1°
N4	C4	C12	H8	0.1°	0.3°
O	C13	N4	C17	179.6°	179.7°
O	C13	C17	N1	7.9°	0.0°
O	C13	N4	H1	179.1°	175.4°
O	C13	C17	H9	113.2°	120.0°
O	C13	C17	H10	129.0°	120.0°
N4	C13	C17	N1	171.7°	179.7°
N4	C13	C17	H9	67.1°	60.3°
N4	C13	C17	H10	50.6°	59.7°
C13	C17	N1	H9	121.1°	120.0°
C13	C17	N1	H10	121.1°	120.0°
C13	C17	N1	C6	95.3°	89.7°
C13	C17	N1	C10	85.2°	90.0°
C17	C13	N4	H1	0.4°	4.3°
C13	C17	H9	H10	116.4°	119.9°
C39	C40	C41	H13	180.0°	180.0°
C40	C39	C38	H12	180.0°	180.0°
C39	C40	C41	N42	0.2°	0.2°
C40	C39	C38	C37	0.6°	0.0°
C40	C39	C38	H11	179.4°	180.0°
C39	C40	C41	H14	179.8°	180.0°
C41	C40	C39	C38	0.2°	0.0°
C40	C41	N42	H14	180.0°	179.8°
C40	C41	N42	C37	0.5°	0.5°
C41	C40	C39	H12	179.7°	180.0°
C39	C38	C37	H11	180.0°	180.0°
C39	C38	C37	N42	0.9°	0.3°
C39	C38	C37	C6	179.2°	180.0°
C38	C39	C40	H13	179.7°	180.0°
C41	N42	C37	C38	0.8°	0.5°
C41	N42	C37	C6	179.0°	179.8°
N42	C41	C40	H13	179.8°	179.8°
C38	C37	N42	C6	178.2°	179.7°
C38	C37	C6	N1	161.7°	180.0°
C38	C37	C6	N3	16.1°	0.1°
C37	C38	C39	H12	179.4°	180.0°
N42	C37	C6	N1	16.5°	0.3°
N42	C37	C6	N3	165.7°	179.8°
N42	C37	C38	H11	179.2°	179.7°
C37	N42	C41	H14	179.5°	179.7°
C37	C6	N1	C17	1.7°	0.0°
C37	C6	N1	N3	178.1°	179.9°
C37	C6	N1	C10	178.7°	179.7°
C37	C6	N3	C11	178.8°	180.0°
C6	C37	C38	H11	0.9°	0.0°
C17	N1	C6	C10	179.6°	179.8°
C17	N1	C6	N3	179.8°	180.0°
C17	N1	C10	C11	180.0°	179.9°
C17	N1	C10	C1	0.1°	0.0°
N1	C17	H9	H10	116.4°	120.0°
N1	C6	N3	C11	0.6°	0.0°
C6	N1	C10	C11	0.4°	0.3°
C6	N1	C10	C1	179.5°	179.8°
C6	N1	C17	H9	143.5°	150.3°
C6	N1	C17	H10	25.8°	30.2°
N3	C6	N1	C10	0.6°	0.2°
C6	N3	C11	C10	0.3°	0.2°
C6	N3	C11	C9	179.6°	180.0°
N1	C10	C11	N3	0.0°	0.3°
N1	C10	C11	C1	179.9°	179.9°
N1	C10	C11	C9	180.0°	179.8°
N1	C10	C1	C3	180.0°	180.0°
C10	N1	C17	H9	36.0°	30.0°
C10	N1	C17	H10	153.7°	150.0°
N1	C10	C1	H15	0.1°	0.0°
N3	C11	C10	C9	179.9°	179.8°
N3	C11	C10	C1	179.9°	179.7°
N3	C11	C9	C14	179.9°	179.4°
N3	C11	C9	H18	0.1°	0.1°
C11	C10	C1	C3	0.1°	0.1°
C10	C11	C9	C14	0.0°	0.4°
C11	C10	C1	H15	179.9°	179.9°
C10	C11	C9	H18	179.9°	179.8°
C1	C10	C11	C9	0.0°	0.1°
C10	C1	C3	H15	180.0°	180.0°
C10	C1	C3	C14	0.2°	0.0°
C10	C1	C3	H16	179.8°	180.0°
C11	C9	C14	H18	180.0°	179.4°
C11	C9	C14	C3	0.1°	0.5°
C11	C9	C14	H17	179.9°	179.8°
C1	C3	C14	C9	0.2°	0.3°
C1	C3	C14	H16	180.0°	180.0°
C1	C3	C14	H17	179.8°	180.0°
C9	C14	C3	H17	180.0°	179.7°
C9	C14	C3	H16	179.8°	179.7°
C14	C3	C1	H15	179.8°	180.0°
C3	C14	C9	H18	179.9°	179.9°
H2	C2	C5	H3	0.2°	0.1°
H4	C25	C26	H5	0.1°	0.1°
H5	C26	C27	H6	0.0°	0.0°
H6	C27	C28	H7	0.1°	0.1°
H11	C38	C39	H12	0.6°	0.0°
H12	C39	C40	H13	0.3°	0.0°
H13	C40	C41	H14	0.2°	0.1°
H15	C1	C3	H16	0.2°	0.0°
H16	C3	C14	H17	0.2°	0.0°
H17	C14	C9	H18	0.1°	0.4°

Release date:	2014-06-11
Definition date:	2013-10-03
Last modified:	2014-06-06
Release status:	REL
Processing site:	RCSB
Derived from:	4MY9