1ER

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C6	C5	doub	1.38Å	1.39Å	Aromatic
C6	C7	sing	1.38Å	1.39Å	Aromatic
C5	C4	sing	1.38Å	1.39Å	Aromatic
C7	C8	doub	1.39Å	1.40Å	Aromatic
O	C13	doub	1.22Å	1.23Å
C2	C1	sing	1.53Å	1.54Å
C4	C14	doub	1.38Å	1.40Å	Aromatic
C4	C1	sing	1.51Å	1.54Å
C8	C14	sing	1.40Å	1.40Å	Aromatic
C8	C9	sing	1.48Å	1.49Å
C13	C9	sing	1.42Å	1.48Å
C13	N	sing	1.35Å	1.39Å
C1	C	sing	1.53Å	1.54Å
C1	C3	sing	1.53Å	1.53Å
C9	C10	doub	1.39Å	1.38Å
N	C12	sing	1.36Å	1.36Å
C10	C11	sing	1.40Å	1.41Å
C12	C11	doub	1.36Å	1.36Å
C12	H1	sing	1.08Å	1.08Å
C11	H2	sing	1.08Å	1.08Å
C10	H3	sing	1.08Å	1.08Å
C7	H5	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
C5	H7	sing	1.08Å	1.08Å
C14	H8	sing	1.08Å	1.08Å
C3	H9	sing	1.09Å	1.10Å
C3	H10	sing	1.09Å	1.10Å
C3	H11	sing	1.09Å	1.10Å
C2	H12	sing	1.09Å	1.10Å
C2	H13	sing	1.09Å	1.10Å
C2	H14	sing	1.09Å	1.10Å
C	H15	sing	1.09Å	1.10Å
C	H16	sing	1.09Å	1.10Å
C	H17	sing	1.09Å	1.10Å
N	H4	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C5	C6	C7	120.1°	120.1°
C6	C5	C4	120.8°	120.3°
C5	C6	H6	119.9°	119.9°
C6	C5	H7	119.6°	119.8°
C6	C7	C8	120.4°	119.9°
C6	C7	H5	119.8°	120.1°
C7	C6	H6	119.9°	120.0°
C5	C4	C14	118.4°	120.1°
C5	C4	C1	120.7°	119.9°
C4	C5	H7	119.6°	119.9°
C7	C8	C14	118.9°	119.7°
C7	C8	C9	121.0°	120.2°
C8	C7	H5	119.8°	120.0°
O	C13	C9	126.5°	120.0°
O	C13	N	119.4°	120.0°
C2	C1	C4	111.4°	109.4°
C2	C1	C	109.1°	109.5°
C2	C1	C3	106.8°	109.5°
C1	C2	H12	109.5°	109.5°
C1	C2	H13	109.5°	109.4°
C1	C2	H14	109.5°	109.5°
C14	C4	C1	120.9°	119.9°
C4	C14	C8	121.4°	119.9°
C4	C14	H8	119.3°	120.1°
C4	C1	C	110.0°	109.5°
C4	C1	C3	111.6°	109.5°
C14	C8	C9	120.1°	120.1°
C8	C14	H8	119.3°	120.1°
C8	C9	C13	119.0°	120.6°
C8	C9	C10	121.0°	120.5°
C9	C13	N	114.1°	119.9°
C13	C9	C10	120.0°	118.9°
C13	N	C12	124.9°	121.0°
C13	N	H4	117.5°	119.6°
C	C1	C3	107.8°	109.5°
C1	C	H15	109.5°	109.5°
C1	C	H16	109.5°	109.5°
C1	C	H17	109.5°	109.5°
C1	C3	H9	109.5°	109.5°
C1	C3	H10	109.5°	109.5°
C1	C3	H11	109.5°	109.4°
C9	C10	C11	121.5°	119.0°
C9	C10	H3	119.2°	120.5°
N	C12	C11	120.7°	121.1°
N	C12	H1	119.7°	119.5°
C12	N	H4	117.5°	119.5°
C10	C11	C12	118.8°	120.1°
C10	C11	H2	120.6°	120.0°
C11	C10	H3	119.3°	120.5°
C11	C12	H1	119.6°	119.4°
C12	C11	H2	120.6°	119.9°
H9	C3	H10	109.5°	109.5°
H9	C3	H11	109.5°	109.4°
H10	C3	H11	109.5°	109.5°
H12	C2	H13	109.5°	109.5°
H12	C2	H14	109.4°	109.4°
H13	C2	H14	109.5°	109.5°
H15	C	H16	109.4°	109.5°
H15	C	H17	109.4°	109.4°
H16	C	H17	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C5	C6	C7	H6	180.0°	179.9°
C6	C5	C4	H7	180.0°	180.0°
C5	C6	C7	C8	0.4°	0.1°
C6	C5	C4	C14	0.7°	0.0°
C6	C5	C4	C1	179.0°	179.9°
C5	C6	C7	H5	179.6°	180.0°
C7	C6	C5	C4	0.4°	0.1°
C6	C7	C8	H5	180.0°	179.9°
C6	C7	C8	C14	1.0°	0.0°
C6	C7	C8	C9	179.1°	179.7°
C7	C6	C5	H7	179.5°	180.0°
C5	C4	C1	C2	35.1°	120.0°
C5	C4	C14	C1	178.3°	180.0°
C5	C4	C14	C8	0.1°	0.0°
C5	C4	C1	C	86.0°	0.0°
C5	C4	C1	C3	154.4°	120.0°
C4	C5	C6	H6	179.6°	180.0°
C5	C4	C14	H8	179.9°	179.7°
C7	C8	C14	C4	0.7°	0.0°
C7	C8	C14	C9	179.9°	179.7°
C7	C8	C9	C13	46.3°	65.2°
C7	C8	C9	C10	132.7°	114.5°
C8	C7	C6	H6	179.6°	180.0°
C7	C8	C14	H8	179.3°	179.7°
O	C13	C9	C8	0.8°	0.0°
O	C13	C9	N	179.3°	179.7°
O	C13	C9	C10	179.8°	179.8°
O	C13	N	C12	179.9°	180.0°
O	C13	N	H4	0.1°	0.1°
C2	C1	C4	C14	146.7°	60.0°
C2	C1	C4	C	121.1°	120.0°
C2	C1	C4	C3	119.3°	120.0°
C2	C1	C	C3	115.6°	120.0°
C2	C1	C3	H9	180.0°	60.0°
C2	C1	C3	H10	60.0°	60.0°
C2	C1	C3	H11	60.0°	180.0°
C1	C2	H12	H13	120.0°	120.0°
C1	C2	H12	H14	120.0°	120.0°
C1	C2	H13	H14	120.0°	120.0°
C2	C1	C	H15	180.0°	180.0°
C2	C1	C	H16	60.0°	60.0°
C2	C1	C	H17	60.0°	60.0°
C4	C14	C8	H8	180.0°	179.8°
C4	C14	C8	C9	179.3°	179.7°
C14	C4	C1	C	92.2°	180.0°
C14	C4	C1	C3	27.4°	60.0°
C14	C4	C5	H7	179.3°	180.0°
C1	C4	C14	C8	178.4°	180.0°
C4	C1	C	C3	121.9°	120.0°
C1	C4	C5	H7	1.0°	0.0°
C1	C4	C14	H8	1.6°	0.2°
C4	C1	C3	H9	58.0°	59.9°
C4	C1	C3	H10	178.0°	180.0°
C4	C1	C3	H11	62.0°	60.0°
C4	C1	C2	H12	180.0°	60.0°
C4	C1	C2	H13	60.0°	180.0°
C4	C1	C2	H14	60.0°	60.0°
C4	C1	C	H15	57.5°	60.0°
C4	C1	C	H16	62.5°	180.0°
C4	C1	C	H17	177.5°	60.0°
C14	C8	C9	C13	133.8°	115.1°
C14	C8	C9	C10	47.2°	65.2°
C14	C8	C7	H5	179.0°	179.9°
C8	C9	C13	C10	179.0°	179.7°
C8	C9	C13	N	178.5°	179.7°
C8	C9	C10	C11	179.0°	179.8°
C8	C9	C10	H3	1.0°	0.1°
C9	C8	C7	H5	0.9°	0.2°
C9	C8	C14	H8	0.7°	0.0°
C9	C13	N	C12	0.7°	0.3°
C13	C9	C10	C11	0.0°	0.5°
C13	C9	C10	H3	180.0°	179.7°
C9	C13	N	H4	179.3°	179.7°
N	C13	C9	C10	0.5°	0.6°
C13	N	C12	H4	180.0°	179.9°
C13	N	C12	C11	0.3°	0.1°
C13	N	C12	H1	179.7°	180.0°
C	C1	C3	H9	62.9°	179.9°
C	C1	C3	H10	57.1°	60.0°
C	C1	C3	H11	177.1°	60.0°
C	C1	C2	H12	58.4°	60.0°
C	C1	C2	H13	61.6°	60.0°
C	C1	C2	H14	178.3°	180.0°
C1	C	H15	H16	120.0°	120.1°
C1	C	H15	H17	120.0°	120.0°
C1	C	H16	H17	120.0°	120.0°
C1	C3	H9	H10	120.0°	120.0°
C1	C3	H9	H11	120.0°	119.9°
C1	C3	H10	H11	120.0°	120.0°
C3	C1	C2	H12	57.9°	180.0°
C3	C1	C2	H13	177.9°	60.0°
C3	C1	C2	H14	62.1°	60.0°
C3	C1	C	H15	64.4°	60.0°
C3	C1	C	H16	175.7°	60.0°
C3	C1	C	H17	55.6°	180.0°
C9	C10	C11	H3	180.0°	179.8°
C9	C10	C11	C12	0.4°	0.2°
C9	C10	C11	H2	179.6°	179.8°
N	C12	C11	C10	0.3°	0.0°
N	C12	C11	H1	180.0°	180.0°
N	C12	C11	H2	179.7°	180.0°
C10	C11	C12	H2	180.0°	180.0°
C10	C11	C12	H1	179.7°	180.0°
C12	C11	C10	H3	179.6°	179.9°
C11	C12	N	H4	179.6°	180.0°
H1	C12	C11	H2	0.3°	0.1°
H1	C12	N	H4	0.4°	0.1°
H2	C11	C10	H3	0.4°	0.0°
H5	C7	C6	H6	0.4°	0.1°
H6	C6	C5	H7	0.4°	0.1°
H9	C3	H10	H11	120.0°	120.0°
H12	C2	H13	H14	120.0°	120.0°
H15	C	H16	H17	120.0°	119.9°

Release date:	2013-07-03
Definition date:	2013-01-07
Last modified:	2013-06-28
Release status:	REL
Processing site:	RCSB
Derived from:	4IH7