43H

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C17	C18	doub	1.38Å	1.40Å	Aromatic
C17	C16	sing	1.38Å	1.40Å	Aromatic
C18	C19	sing	1.38Å	1.40Å	Aromatic
C16	C15	doub	1.38Å	1.40Å	Aromatic
C19	C14	doub	1.39Å	1.40Å	Aromatic
C15	C14	sing	1.39Å	1.39Å	Aromatic
C14	C10	sing	1.48Å	1.50Å
C10	C9	doub	1.39Å	1.40Å	Aromatic
C10	C11	sing	1.39Å	1.40Å	Aromatic
C9	C8	sing	1.38Å	1.41Å	Aromatic
C11	C6	doub	1.39Å	1.40Å	Aromatic
C8	C7	doub	1.38Å	1.39Å	Aromatic
C6	C7	sing	1.39Å	1.40Å	Aromatic
C6	N	sing	1.40Å	1.35Å
C1	N	sing	1.36Å	1.35Å
C1	C	doub	1.35Å	1.39Å
N	C2	sing	1.34Å	1.35Å
C	O5	sing	1.36Å	1.33Å
C	C4	sing	1.42Å	1.40Å
C2	C3	doub	1.38Å	1.39Å
C4	C3	sing	1.47Å	1.40Å
C4	O	doub	1.22Å	1.33Å
C3	B	sing	1.57Å	1.51Å
B	O13	sing	1.42Å	1.51Å
B	O12	sing	1.42Å	1.50Å
C1	H1	sing	1.08Å	1.08Å
C2	H2	sing	1.08Å	1.08Å
C8	H5	sing	1.08Å	1.08Å
C9	H6	sing	1.08Å	1.08Å
C19	H7	sing	1.08Å	1.08Å
O5	H9	sing	0.97Å	0.95Å
C7	H10	sing	1.08Å	1.08Å
C11	H11	sing	1.08Å	1.08Å
O12	H12	sing	0.97Å	0.95Å
O13	H13	sing	0.97Å	0.95Å
C15	H14	sing	1.08Å	1.08Å
C16	H15	sing	1.08Å	1.08Å
C17	H16	sing	1.08Å	1.08Å
C18	H17	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C18	C17	C16	120.2°	120.2°
C17	C18	C19	120.2°	120.1°
C18	C17	H16	119.9°	119.9°
C17	C18	H17	119.9°	119.9°
C17	C16	C15	119.0°	120.2°
C17	C16	H15	120.5°	119.9°
C16	C17	H16	119.9°	119.9°
C18	C19	C14	119.5°	119.9°
C18	C19	H7	120.2°	120.0°
C19	C18	H17	119.9°	120.0°
C16	C15	C14	121.0°	119.8°
C16	C15	H14	119.5°	120.0°
C15	C16	H15	120.5°	119.9°
C19	C14	C15	120.0°	119.8°
C19	C14	C10	119.4°	120.1°
C14	C19	H7	120.2°	120.1°
C15	C14	C10	120.5°	120.1°
C14	C15	H14	119.5°	120.1°
C14	C10	C9	118.9°	120.1°
C14	C10	C11	121.3°	120.1°
C9	C10	C11	119.8°	119.8°
C10	C9	C8	119.2°	120.0°
C10	C9	H6	120.4°	119.9°
C10	C11	C6	121.4°	119.8°
C10	C11	H11	119.3°	120.1°
C9	C8	C7	120.2°	120.2°
C9	C8	H5	119.9°	119.9°
C8	C9	H6	120.4°	120.0°
C11	C6	C7	117.9°	120.0°
C11	C6	N	122.3°	120.0°
C6	C11	H11	119.3°	120.1°
C8	C7	C6	121.5°	120.2°
C7	C8	H5	119.9°	119.9°
C8	C7	H10	119.3°	119.9°
C7	C6	N	119.8°	120.0°
C6	C7	H10	119.3°	119.9°
C6	N	C1	118.7°	118.9°
C6	N	C2	122.3°	118.8°
N	C1	C	121.0°	121.7°
C1	N	C2	119.0°	122.3°
N	C1	H1	119.5°	119.2°
C1	C	O5	122.6°	120.4°
C1	C	C4	120.3°	119.3°
C	C1	H1	119.5°	119.2°
N	C2	C3	122.9°	120.5°
N	C2	H2	118.5°	119.8°
O5	C	C4	117.0°	120.3°
C	O5	H9	109.5°	114.0°
C	C4	C3	118.4°	117.9°
C	C4	O	114.6°	121.1°
C2	C3	C4	118.3°	118.4°
C2	C3	B	123.0°	120.8°
C3	C2	H2	118.5°	119.7°
C3	C4	O	127.0°	121.1°
C4	C3	B	118.7°	120.8°
C3	B	O13	122.0°	120.0°
C3	B	O12	125.5°	120.0°
O13	B	O12	112.4°	120.0°
B	O13	H13	109.5°	114.0°
B	O12	H12	109.5°	114.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C18	C17	C16	H16	180.0°	179.4°
C17	C18	C19	H17	180.0°	179.4°
C18	C17	C16	C15	0.8°	0.3°
C17	C18	C19	C14	0.1°	0.5°
C17	C18	C19	H7	179.9°	179.7°
C18	C17	C16	H15	179.2°	179.8°
C16	C17	C18	C19	0.6°	0.6°
C17	C16	C15	H15	180.0°	179.9°
C17	C16	C15	C14	0.4°	0.0°
C17	C16	C15	H14	179.6°	179.9°
C16	C17	C18	H17	179.4°	180.0°
C18	C19	C14	H7	180.0°	179.8°
C18	C19	C14	C15	0.6°	0.2°
C18	C19	C14	C10	179.5°	179.7°
C19	C18	C17	H16	179.4°	180.0°
C16	C15	C14	C19	0.3°	0.0°
C16	C15	C14	H14	180.0°	179.9°
C16	C15	C14	C10	179.8°	180.0°
C15	C16	C17	H16	179.2°	179.7°
C19	C14	C15	C10	179.9°	179.9°
C19	C14	C10	C9	39.5°	0.0°
C19	C14	C10	C11	140.7°	179.2°
C19	C14	C15	H14	179.7°	180.0°
C14	C19	C18	H17	179.9°	180.0°
C15	C14	C10	C9	140.6°	180.0°
C15	C14	C10	C11	39.3°	0.8°
C15	C14	C19	H7	179.4°	180.0°
C14	C15	C16	H15	179.6°	179.9°
C14	C10	C9	C11	179.8°	179.2°
C14	C10	C9	C8	179.7°	180.0°
C14	C10	C11	C6	179.4°	179.7°
C14	C10	C9	H6	0.3°	0.5°
C10	C14	C19	H7	0.5°	0.1°
C14	C10	C11	H11	0.6°	0.3°
C10	C14	C15	H14	0.2°	0.1°
C10	C9	C8	H6	180.0°	179.5°
C9	C10	C11	C6	0.4°	0.5°
C10	C9	C8	C7	0.5°	0.5°
C10	C9	C8	H5	179.5°	179.5°
C9	C10	C11	H11	179.6°	179.5°
C11	C10	C9	C8	0.5°	0.8°
C10	C11	C6	H11	180.0°	180.0°
C10	C11	C6	C7	1.2°	0.0°
C10	C11	C6	N	179.2°	179.7°
C11	C10	C9	H6	179.5°	179.7°
C9	C8	C7	H5	180.0°	179.9°
C9	C8	C7	C6	0.3°	0.1°
C9	C8	C7	H10	179.7°	180.0°
C11	C6	C7	C8	1.2°	0.3°
C11	C6	C7	N	178.1°	179.7°
C11	C6	N	C1	44.9°	173.9°
C11	C6	N	C2	137.3°	6.1°
C11	C6	C7	H10	178.8°	179.7°
C8	C7	C6	H10	180.0°	179.9°
C8	C7	C6	N	179.3°	180.0°
C7	C8	C9	H6	179.5°	180.0°
C7	C6	N	C1	133.1°	5.7°
C7	C6	N	C2	44.7°	174.3°
C6	C7	C8	H5	179.6°	180.0°
C7	C6	C11	H11	178.8°	180.0°
C6	N	C1	C2	177.9°	180.0°
C6	N	C1	C	179.0°	180.0°
C6	N	C2	C3	179.3°	180.0°
C6	N	C1	H1	1.0°	0.3°
C6	N	C2	H2	0.7°	0.0°
N	C6	C7	H10	0.7°	0.1°
N	C6	C11	H11	0.7°	0.3°
N	C1	C	H1	180.0°	179.7°
N	C1	C	O5	179.4°	180.0°
N	C1	C	C4	0.3°	0.0°
C1	N	C2	C3	1.5°	0.0°
C1	N	C2	H2	178.5°	180.0°
C	C1	N	C2	1.1°	0.0°
C1	C	O5	C4	179.2°	179.9°
C1	C	C4	C3	0.2°	0.0°
C1	C	C4	O	179.3°	179.9°
C1	C	O5	H9	179.3°	180.0°
N	C2	C3	H2	180.0°	180.0°
N	C2	C3	C4	1.0°	0.0°
N	C2	C3	B	179.4°	179.9°
C2	N	C1	H1	178.8°	179.7°
O5	C	C4	C3	179.0°	180.0°
O5	C	C4	O	0.1°	0.0°
O5	C	C1	H1	0.5°	0.3°
C	C4	C3	C2	0.1°	0.0°
C	C4	C3	O	179.0°	180.0°
C	C4	C3	B	178.6°	179.9°
C4	C	C1	H1	179.7°	179.7°
C4	C	O5	H9	0.1°	0.0°
C2	C3	C4	B	178.5°	180.0°
C2	C3	C4	O	178.9°	179.9°
C2	C3	B	O13	3.6°	0.0°
C2	C3	B	O12	179.8°	180.0°
C4	C3	B	O13	174.8°	180.0°
C4	C3	B	O12	1.8°	0.0°
C4	C3	C2	H2	179.0°	180.0°
O	C4	C3	B	0.4°	0.1°
C3	B	O13	O12	177.0°	180.0°
B	C3	C2	H2	0.6°	0.0°
C3	B	O12	H12	1.4°	180.0°
C3	B	O13	H13	180.0°	180.0°
O13	B	O12	H12	175.5°	0.0°
O12	B	O13	H13	3.0°	0.0°
H5	C8	C9	H6	0.5°	0.0°
H5	C8	C7	H10	0.3°	0.1°
H7	C19	C18	H17	0.1°	0.3°
H14	C15	C16	H15	0.4°	0.0°
H15	C16	C17	H16	0.8°	0.4°
H16	C17	C18	H17	0.5°	0.6°

Release date:	2015-04-15
Definition date:	2015-01-26
Last modified:	2015-04-10
Release status:	REL
Processing site:	RCSB
Derived from:	4XUD