54P

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C14	C15	doub	1.38Å	1.39Å	Aromatic
C14	C13	sing	1.38Å	1.38Å	Aromatic
C15	C10	sing	1.39Å	1.39Å	Aromatic
C13	C12	doub	1.38Å	1.38Å	Aromatic
C10	C7	sing	1.48Å	1.49Å
C10	C11	doub	1.39Å	1.39Å	Aromatic
C12	C11	sing	1.38Å	1.38Å	Aromatic
C6	C7	doub	1.39Å	1.39Å	Aromatic
C6	C5	sing	1.38Å	1.38Å	Aromatic
C7	C8	sing	1.40Å	1.39Å	Aromatic
C5	C4	doub	1.38Å	1.38Å	Aromatic
C8	CL	sing	1.74Å	1.73Å
C8	C9	doub	1.38Å	1.38Å	Aromatic
C4	C9	sing	1.38Å	1.39Å	Aromatic
C4	C3	sing	1.51Å	1.51Å
C3	N	sing	1.47Å	1.46Å
C2	N	sing	1.47Å	1.46Å
C2	C1	sing	1.53Å	1.51Å
C	O	sing	1.43Å	1.41Å
C	C1	sing	1.53Å	1.50Å
C2	H1	sing	1.09Å	1.10Å
C2	H2	sing	1.09Å	1.10Å
C5	H3	sing	1.08Å	1.08Å
C6	H4	sing	1.08Å	1.08Å
C15	H5	sing	1.08Å	1.08Å
C14	H6	sing	1.08Å	1.08Å
C13	H7	sing	1.08Å	1.08Å
C12	H8	sing	1.08Å	1.08Å
C11	H9	sing	1.08Å	1.08Å
C9	H10	sing	1.08Å	1.08Å
C3	H11	sing	1.09Å	1.10Å
C3	H12	sing	1.09Å	1.10Å
N	H13	sing	1.01Å	1.00Å
C1	H15	sing	1.09Å	1.10Å
C1	H16	sing	1.09Å	1.10Å
C	H17	sing	1.09Å	1.10Å
C	H18	sing	1.09Å	1.10Å
O	H19	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C15	C14	C13	120.3°	120.1°
C14	C15	C10	120.7°	119.9°
C14	C15	H5	119.6°	120.0°
C15	C14	H6	119.9°	119.9°
C14	C13	C12	119.6°	120.3°
C13	C14	H6	119.8°	120.0°
C14	C13	H7	120.2°	119.8°
C15	C10	C7	120.9°	120.1°
C15	C10	C11	118.2°	119.8°
C10	C15	H5	119.6°	120.1°
C13	C12	C11	120.3°	120.2°
C12	C13	H7	120.2°	119.9°
C13	C12	H8	119.8°	119.9°
C7	C10	C11	120.9°	120.1°
C10	C7	C6	119.1°	120.2°
C10	C7	C8	123.4°	120.1°
C10	C11	C12	120.8°	119.9°
C10	C11	H9	119.6°	120.1°
C11	C12	H8	119.8°	119.9°
C12	C11	H9	119.6°	120.1°
C7	C6	C5	120.8°	119.9°
C6	C7	C8	117.5°	119.7°
C7	C6	H4	119.6°	120.0°
C6	C5	C4	121.3°	120.2°
C6	C5	H3	119.4°	119.9°
C5	C6	H4	119.6°	120.1°
C7	C8	CL	120.2°	120.1°
C7	C8	C9	121.7°	119.8°
C5	C4	C9	118.3°	120.3°
C5	C4	C3	120.5°	119.9°
C4	C5	H3	119.3°	119.9°
CL	C8	C9	118.2°	120.1°
C8	C9	C4	120.4°	120.1°
C8	C9	H10	119.8°	120.0°
C9	C4	C3	121.1°	119.9°
C4	C9	H10	119.8°	119.9°
C4	C3	N	113.6°	109.4°
C4	C3	H11	108.4°	109.5°
C4	C3	H12	108.4°	109.4°
C3	N	C2	112.5°	111.0°
N	C3	H11	108.4°	109.5°
N	C3	H12	108.4°	109.5°
C3	N	H13	108.7°	111.0°
N	C2	C1	112.4°	109.5°
N	C2	H1	108.7°	109.5°
N	C2	H2	108.7°	109.5°
C2	N	H13	108.7°	111.0°
C2	C1	C	113.1°	109.5°
C1	C2	H1	108.7°	109.5°
C1	C2	H2	108.8°	109.5°
C2	C1	H15	108.6°	109.4°
C2	C1	H16	108.6°	109.5°
O	C	C1	110.9°	109.5°
O	C	H17	109.1°	109.5°
O	C	H18	109.1°	109.5°
C	O	H19	109.5°	114.0°
C	C1	H15	108.6°	109.5°
C	C1	H16	108.6°	109.5°
C1	C	H17	109.1°	109.5°
C1	C	H18	109.1°	109.5°
H1	C2	H2	109.5°	109.5°
H11	C3	H12	109.5°	109.5°
H15	C1	H16	109.5°	109.4°
H17	C	H18	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C15	C14	C13	H6	180.0°	180.0°
C14	C15	C10	H5	180.0°	180.0°
C15	C14	C13	C12	0.3°	0.0°
C14	C15	C10	C7	179.7°	180.0°
C14	C15	C10	C11	0.0°	0.2°
C15	C14	C13	H7	179.7°	180.0°
C13	C14	C15	C10	0.2°	0.0°
C14	C13	C12	H7	180.0°	179.9°
C14	C13	C12	C11	0.2°	0.3°
C13	C14	C15	H5	179.8°	180.0°
C14	C13	C12	H8	179.8°	179.9°
C15	C10	C7	C11	179.7°	179.8°
C15	C10	C11	C12	0.2°	0.4°
C15	C10	C7	C6	139.4°	49.7°
C15	C10	C7	C8	40.3°	130.3°
C10	C15	C14	H6	179.8°	180.0°
C15	C10	C11	H9	179.8°	179.7°
C13	C12	C11	C10	0.1°	0.5°
C13	C12	C11	H8	180.0°	179.8°
C12	C13	C14	H6	179.7°	180.0°
C13	C12	C11	H9	179.9°	179.7°
C7	C10	C11	C12	179.5°	179.8°
C10	C7	C6	C8	179.7°	180.0°
C10	C7	C6	C5	179.6°	180.0°
C10	C7	C8	CL	0.2°	0.1°
C10	C7	C8	C9	179.8°	180.0°
C10	C7	C6	H4	0.4°	0.0°
C7	C10	C15	H5	0.3°	0.0°
C7	C10	C11	H9	0.5°	0.0°
C10	C11	C12	H9	180.0°	179.8°
C11	C10	C7	C6	40.9°	130.0°
C11	C10	C7	C8	139.4°	50.0°
C11	C10	C15	H5	180.0°	179.8°
C10	C11	C12	H8	179.9°	179.7°
C11	C12	C13	H7	179.8°	179.8°
C7	C6	C5	H4	180.0°	180.0°
C7	C6	C5	C4	0.1°	0.0°
C6	C7	C8	CL	179.5°	180.0°
C6	C7	C8	C9	0.1°	0.0°
C7	C6	C5	H3	180.0°	179.9°
C5	C6	C7	C8	0.1°	0.0°
C6	C5	C4	H3	180.0°	179.9°
C6	C5	C4	C9	0.2°	0.0°
C6	C5	C4	C3	178.8°	179.8°
C7	C8	CL	C9	179.6°	179.9°
C7	C8	C9	C4	0.4°	0.1°
C8	C7	C6	H4	179.9°	180.0°
C7	C8	C9	H10	179.6°	179.8°
C5	C4	C9	C8	0.5°	0.0°
C5	C4	C9	C3	179.1°	179.8°
C5	C4	C3	N	154.0°	89.8°
C4	C5	C6	H4	180.0°	180.0°
C5	C4	C9	H10	179.5°	179.8°
C5	C4	C3	H11	33.4°	30.3°
C5	C4	C3	H12	85.4°	150.3°
CL	C8	C9	C4	179.2°	180.0°
CL	C8	C9	H10	0.8°	0.3°
C8	C9	C4	H10	180.0°	179.7°
C8	C9	C4	C3	178.6°	179.7°
C9	C4	C3	N	27.0°	90.0°
C9	C4	C5	H3	179.7°	179.9°
C9	C4	C3	H11	147.6°	149.9°
C9	C4	C3	H12	93.6°	29.9°
C4	C3	N	H11	120.6°	120.0°
C4	C3	N	H12	120.6°	119.9°
C4	C3	N	C2	139.3°	180.0°
C3	C4	C5	H3	1.2°	0.3°
C3	C4	C9	H10	1.4°	0.0°
C4	C3	H11	H12	118.1°	120.0°
C4	C3	N	H13	18.8°	56.0°
C3	N	C2	H13	120.4°	124.0°
C3	N	C2	C1	147.1°	179.9°
C3	N	C2	H1	26.7°	60.0°
C3	N	C2	H2	92.4°	60.1°
N	C3	H11	H12	118.1°	120.0°
N	C2	C1	H1	120.4°	120.0°
N	C2	C1	H2	120.4°	120.0°
N	C2	C1	C	174.7°	180.0°
N	C2	H1	H2	118.7°	120.0°
C2	N	C3	H11	100.1°	60.0°
C2	N	C3	H12	18.7°	60.1°
N	C2	C1	H15	64.8°	60.0°
N	C2	C1	H16	54.2°	60.0°
C2	C1	C	O	91.4°	180.0°
C2	C1	C	H15	120.5°	120.0°
C2	C1	C	H16	120.5°	120.1°
C1	C2	H1	H2	118.7°	120.0°
C1	C2	N	H13	92.4°	56.1°
C2	C1	H15	H16	118.4°	120.0°
C2	C1	C	H17	148.3°	60.0°
C2	C1	C	H18	28.8°	60.0°
O	C	C1	H17	120.3°	120.0°
O	C	C1	H18	120.2°	120.0°
O	C	C1	H15	148.0°	60.0°
O	C	C1	H16	29.1°	60.0°
O	C	H17	H18	119.3°	120.0°
C	C1	C2	H1	54.2°	60.0°
C	C1	C2	H2	64.9°	60.0°
C	C1	H15	H16	118.4°	120.0°
C1	C	H17	H18	119.3°	120.0°
C1	C	O	H19	180.0°	180.0°
H1	C2	N	H13	147.1°	176.1°
H1	C2	C1	H15	174.8°	180.0°
H1	C2	C1	H16	66.3°	60.0°
H2	C2	N	H13	28.0°	63.9°
H2	C2	C1	H15	55.6°	60.0°
H2	C2	C1	H16	174.6°	180.0°
H3	C5	C6	H4	0.0°	0.1°
H5	C15	C14	H6	0.2°	0.0°
H6	C14	C13	H7	0.3°	0.0°
H7	C13	C12	H8	0.2°	0.0°
H8	C12	C11	H9	0.1°	0.1°
H11	C3	N	H13	139.4°	176.1°
H12	C3	N	H13	101.8°	63.9°
H15	C1	C	H17	27.8°	180.0°
H15	C1	C	H18	91.7°	60.0°
H16	C1	C	H17	91.2°	60.0°
H16	C1	C	H18	149.3°	180.0°
H17	C	O	H19	59.7°	60.0°
H18	C	O	H19	59.8°	60.0°

Release date:	2016-11-30
Definition date:	2015-07-23
Last modified:	2016-11-25
Release status:	REL
Processing site:	RCSB
Derived from:	5CT0